diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index bfa19cc1a82..3f2ce53e58f 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -26,3 +26,6 @@ jobs: - name: Run flake8 to verify PEP8-compliance of Python code run: flake8 + + - name: Run flake8 to verify PEP8-compliance of Easyconfigs + run: flake8 --select W605 --filename '*.eb' diff --git a/README.rst b/README.rst index b06cc3cf03a..b1a8f61b44b 100644 --- a/README.rst +++ b/README.rst @@ -4,7 +4,7 @@ .. image:: https://github.com/easybuilders/easybuild-easyconfigs/workflows/easyconfigs%20unit%20tests/badge.svg -`EasyBuild `_ is a software build +`EasyBuild `_ is a software build and installation framework that allows you to manage (scientific) software on High Performance Computing (HPC) systems in an efficient way. @@ -14,7 +14,7 @@ Easyconfig files are used to specify which software to build, which version of the software (and its dependencies), which build parameters to use (e.g., which compiler toolchain to use), etc. -The EasyBuild documentation is available at http://easybuild.readthedocs.org/. +The EasyBuild documentation is available at http://docs.easybuild.io/. The easybuild-easyconfigs package is hosted on GitHub, along with an issue tracker for bug reports and feature requests, see diff --git a/RELEASE_NOTES b/RELEASE_NOTES index 5286c71d11c..f4454f0b91e 100644 --- a/RELEASE_NOTES +++ b/RELEASE_NOTES @@ -3,16 +3,145 @@ For more detailed information, please see the git log. These release notes can also be consulted at https://docs.easybuild.io/en/latest/Release_notes.html. -The latest version of easybuild-easyconfig provides 16,138 easyconfig files, for 2,904 different software packages, +The latest version of easybuild-easyconfig provides 16,628 easyconfig files, for 2,995 different software packages, incl. 39 different (compiler) toolchains. +v4.7.1 (March 20th 2023) +------------------------ + +update/bugfix release + +- added example easyconfig files for 99 new software packages: + - astro-tulips (#17263), BA3-SNPS-autotune (#17248), BayesAss3-SNPs (#17247), Block (#27), CatLearn (#14940), + CDFlib (#17133), Cellpose (#13703), CheckM-Database (#17462), chemprop (#17261), cimfomfa (#17268), conan (#17326), + cooler (#17328), crossguid (#16207), cuSPARSELt (#17141), cython-blis (#17544), DBCSR (#17170), dclone (#17225), + DensPart (#17473), Deprecated (#1248), DLPack (#17311), DMLC-Core (#17311), dorado (#17195), duplex-tools (#17497), + eQuilibrator (#16812), fastai (#16985), fastjet (#17367), fastjet-contrib (#17377), ffnvcodec (#17271), + finder (#1917), flowFDA (#17495), gbasis (#17473), genomepy (#17506), Giotto-Suite (#17207), GKeyll (#16044), + GraphDB (#17280), graphviz-python (#17352), grid (#17473), GUSHR (#16905), Health-GPS (#17434), HepMC3 (#17341), + HiCMatrix (#17330), Inferelator (#17223), iodata (#17473), irodsfs (#17486), jupyter-contrib-nbextensions (#17270), + jupyterlab-lmod (#16563), jupyterlmod (#16563), kb-python (#17260), kineto (#17194), KMCP (#17267), + krbalancing (#17325), Lace (#954), LASSO-Python (#17510), libemf (#16188), loomR (#14518), MAKER (#17345), + methylartist (#17264), nanoflann (#17311), netMHCII (#9741), NEXUS-CL (#17350), nichenetr (#17524), + Parallel-Hashmap (#17311), pdsh (#17139), Perseus (#17210), PfamScan (#17530), Phenoflow (#17495), PIRATE (#17275), + PLAMS (#17473), plot1cell (#17498), pybinding (#17137), pyperf (#17063), pyslim (#17150), + pytest-rerunfailures (#17295), pytest-shard (#17295), python-louvain (#17207), PyTorch-Ignite (#15491), + PyVCF3 (#17519), R2jags (#17226), rapidcsv (#16211), rapidNJ (#17399), Rivet (#17380), rmarkdown (#17189), + scArches (#17069), scHiCExplorer (#17334), scib (#17142), SeaView (#17385), silhouetteRank (#17207), + siscone (#17342), smfishHmrf (#17207), sparse-neighbors-search (#17329), SpatialDE (#17207), sradownloader (#17188), + stardist (#17215), Strainberry (#17522), toil (#17098), vConTACT2 (#17372), VirSorter2 (#17371), + vitessce-python (#17472), vitessceR (#17525), YODA (#17343) +- added additional easyconfigs for various supported software packages, including: + - AlphaFold 2.3.0, Anaconda3 2022.10, angsd 0.940, archspec 0.2.0, Armadillo 11.4.3, AUGUSTUS 3.5.0, bcbio-gff 0.7.0, + BCFtools 1.17, beagle-lib 4.0.0, Beast 2.7.3, BeautifulSoup 4.11.1, Biopython 1.81, BLAT 3.7, Blender 3.4.1, + Blosc2 2.6.1, Boost 1.81.0, Bottleneck 1.3.6, BUSCO 5.4.5, bx-python 0.9.0, CatMAP 20220519, CellRanger 7.1.0, + Cereal 1.3.2, CFITSIO 4.2.0, CheckM 1.2.2, code-server 4.9.1, configurable-http-proxy 4.5.3, csvkit 1.1.0, 4.8, + CUDA 12.1.0, cuDNN 8.8.0.121, cwltool 3.1.20221008225030, Cython 0.29.33, DGL 0.9.1, DIAMOND 2.1.0, dill 0.3.6, + DIRAC 23.0, dm-tree 0.1.8, dRep 3.4.2, eggnog-mapper 2.1.10, elfutils 0.189, ELPA 2022.05.001, epiScanpy 0.4.0, + FabIO 0.14.0, FastQ_Screen 0.14.0, FFmpeg 5.1.2, FLAC 1.4.2, flatbuffers 23.1.4, FLINT 2.9.0, GDAL 2.4.4, + GDAL 3.6.2, GDGraph 1.56, GEOS 3.11.1, GMAP-GSNAP 2023-02-17, gmsh 4.11.1, gnuplot 5.4.6, GOATOOLS 1.3.1, + googletest 1.12.1, GPyTorch 1.9.1, Greenlet 2.0.2, GST-plugins-base 1.22.1, GStreamer 1.22.1, GTDB-Tk 2.1.1, + h5py 3.8.0, HDBSCAN 0.8.29, HDF5 1.14.0, HiCExplorer 3.7.2, Highway 1.0.3, HTSlib 1.17, hypothesis 6.68.2, + Hypre 2.27.0, igraph 0.10.3, IGV 2.16.0, IJulia 1.24.0, Imath 3.1.6, imbalanced-learn 0.10.1, imkl 2023.0.0, + imkl-FFTW 2023.0.0, impi 2021.8.0, intel-compilers 2023.0.0, IRkernel 1.3.2, JAGS 4.3.1, jax 0.4.4, Julia 1.8.5, + JupyterHub 3.0.0, jupyter-matlab-proxy 0.5.0, jupyter-resource-usage 0.6.3, jupyter-server-proxy 3.2.2, + Kent_tools 442, leidenalg 0.9.1, LERC 4.0.0, libcerf 2.3, libgit2 1.5.0, libnsl 2.0.0, libsndfile 1.2.0, + libtirpc 1.3.3, libxslt 1.1.37, Longshot 0.4.5, MAFFT 7.505, Maple 2022.1, MaSuRCA 4.1.0, Mathematica 13.1.0, + MATIO 1.5.23, MATLAB 2022a + 2022a-r3 + 2022b, matplotlib 3.7.0, MaxQuant 2.2.0.0, MCL 22.282, MDAnalysis 2.4.2, + Miniconda3 22.11.1, mm-common 1.0.5, MPFR 4.2.0, mpi4py 3.1.4, mpmath 1.2.1, msprime 1.2.0, MultiQC 1.14, + mygene 3.2.2, nano 7.1, nanomax-analysis-utils 0.4.4, ncbi-vdb 3.0.2, NetLogo 6.2.2 + 6.3.0, nettle 3.8.1, + networkx 3.0, Nextflow 22.10.6, nlohmann_json 3.11.2, numba 0.56.4, NVHPC 22.9 + 22.11 + 23.1, NVSHMEM 2.8.0, + OpenMPI 4.1.5, Optuna 3.1.0, ORCA 5.0.4, PAML 4.10.5, panaroo 1.3.2, ParallelIO 2.5.10, parasail 2.6, Pillow 9.4.0, + PIPITS 3.0, PLINK 2.00a3.7, plotly.py 5.12.0 + 5.13.1, PLUMED 2.8.1, poetry 1.2.2, polymake 4.8, preseq 3.2.0, + presto 1.0.0-20230113, PROJ 9.1.1, protobuf 3.21.9, psycopg2 2.9.5, pybind11 2.10.3, PyCharm 2022.3.2, + py-cpuinfo 9.0.0, pyFAI 0.21.3, pyfaidx 0.7.1, pyGenomeTracks 3.8, pygraphviz 1.10, pymca 5.7.6, Pysam 0.20.0, + PySCF 2.1.1, PyTables 3.8.0, Python 3.11.2, python-parasail 1.3.3, PyZMQ 24.0.1, QCG-PilotJob 0.13.1, + QIIME2 2022.11, QtPy 2.3.0, QUAST 5.2.0, R 4.2.2, Ray-project 2.2.0, RDKit 2022.09.4, Redis 7.0.8, redis-py 4.5.1, + ReFrame 4.0.5, RepeatMasker 4.1.4, RepeatModeler 2.0.4, rjags 4-13, RMBlast 2.13.0, ROOT 6.22.08, Salmon 1.9.0, + SAMtools 1.17, Scalasca 2.6.1, scikit-learn 1.2.1, SciPy-bundle 2023.02, SDL2 2.26.3, SeqKit 2.3.1, silx 1.0.0, + snakemake 7.22.0, SNAP-HMM 20221022, SpaceRanger 2.0.1, SPAdes 3.15.5, spaln 2.4.13f, Spark 3.3.1, + SRA-Toolkit 3.0.3, SSW 1.2.4, STAR 2.7.10b, STAR-CCM+ 18.02.008, SVG 2.87, TensorFlow-Datasets 4.8.3, + Tkinter 3.10.8, tqdm 4.64.1, Trilinos 13.4.1, Trim_Galore 0.6.10, Trinity 2.15.1, TWL-NINJA 0.98-cluster_only, + Unidecode 1.3.6, vsc-mympirun 5.3.0, VSEARCH 2.22.1, wget 1.21.3, wxWidgets 3.2.2.1, x264 20230226, + Xerces-C++ 3.2.4, XlsxWriter 3.0.8, xtb 6.5.1, Xvfb 21.1.6 +- minor enhancements, including: + - add additional extensions to R 4.2.1 (#17043, #17125, #17224, #17493, #17523) + - add additional extensions to Bioconductor 3.15 (#17126, #17315, #17494) + - add sanity check command to OpenMolcas v22.10 (#17128) + - add Set::Object and Heap::Fibonacci extensions to Perl 5.32.1 (#17151) + - add additional extensions to Python 3.10.8 (required for scipy test suite) (#17159) + - enhance OpenFold 1.0.1 for standalone usage (#17206) + - add SDL2 dependency for FFmpeg 5.0.1 to build ffplay (#17213) + - set $JULIA_DEPOT_PATH and $JULIA_HISTORY in Julia easyconfigs (#17216) + - add Devel::Size + Math::Utils extension to recent Perl easyconfigs (#17246, #17466) + - combine errors of extension patch check into a single failure (#17286) + - add case-insensitive name clash test (#17303) + - add ffnvcodec build dependency to all recent FFmpeg easyconfigs (#17316) + - use 'import deap.base' in sanity check for deap extension in SciPy-bundle 2022.05 (#17429) + - add source URL to cuDNN 8.8 easyconfig (#17439) + - add missing zstd dep to Boost (#17482) +- various bug fixes, including: + - fix postinstallcmds and clarify download instructions for netMHC + netMHCpan 4.0a (#9739, #9740) + - fix OpenBLAS 0.3.15 patch to correctly set the CPU core type for Tiger Lake (#15845) + - add alternative checksum for UCX 1.13.1 after source tarball was changed in-place (without actual code changes) (#17077) + - fix build of TensorFlow 2.5+ on aarch64 (#17101) + - explictely download qe-gipaw source tarball from qe-gipaw GitHub repository in QuantumESPRESSO 7.1 easyconfigs (#17129) + - add patch for GCCcore 11.1.0 + 11.2.0 to fix AVX2 bug (#17135) + - add patch to make ncbi-vdb 3.0.0 compatible with HDF5 1.12.2 (#17140) + - fix source URL for p7zip v17.x (#17144) + - add patches for Qt5 5.15.5 to fix compilation failures in abseil and breakpad with glibc 2.34 (#17165) + - remove dependency on Pillow from scikit-bio v0.5.7 (#17178) + - correctly specify path to libfabric installation prefix in PMIx 4.1.0 easyconfig (#17204) + - use GCC as toolchain for serial variants of HDF5, since it has a FORTRAN API (#17221) + - fix CMake print summary for long hostnames for NECI (#17230) + - add missing pmix patch to OpenMPI 4.1.1 easyconfig used in iomkl/2021a and iomkl/2021b (#17240) + - include required stereo_chemical_props.txt for OpenFold 1.0.1 (#17242) + - add patch for PAPI 7.0.0 to fix compilation error (#17244) + - also update $PERL5LIB for RepeatMasker v4.1.4 (#17245) + - add alternative source_url for MariaDB > 10.4 (#17250) + - remove use of rysnc in building Kent_tools (#17252) + - add missing pkgconf build dependency in recent libxslt easyconfigs (#17254) + - add psycopg2, PyYAML, and Cartopy dependencies to QGIS 3.28.1 (#17257) + - fix postinstallcmds in shovill easyconfigs (#17279) + - allow multiple easyconfigs with same name if they differ by CUDA version included in versionsuffix (#17289) + - remove duplicate SlamDunk easyconfig using lowercase name (#17301) + - use https in homepage + source URL for GenomeThreader 1.7.3 (#17338) + - consistently use Check capitailisation (#17351) + - add alternative checksum for spatial 7.3-14 extension in R 4.1.x easyconfigs (#17356) + - fix homepage + source URL for ELPA (due to switch to new domain) (#17357) + - fix homepage in ELPA easyconfigs (due to switch to new domain) (#17358) + - rename libpsml for consistency with libPSML (#17359) + - replace obsolete pycrypto with pycryptodome in Python 3.10.x easyconfigs (#17412) + - update deap to version 1.3.3 in SciPy-bundle 2022.05 easyconfigs (since deap 1.3.1 is broken) (#17413) + - add patch for Qt5 5.12.2 with GCCcore/11.2.0 to fix template bug (#17464) + - replace src include path with installation dir for HDF5 (#17469, #17488) + - disable Python support for OTF2 v2.2, since we're not including Python 2.x as dependency (#17499) + - update homepage and source urls of DFT-D3 (#17528) + - use Binary easyblock for ANIcalculator to prevent RPATH sanity check failures (#17536) +- other changes: + - fix invalid escape sequences in easyconfigs by using raw strings (r"...") (#11149) + - add exception for ncbi-vdb 3.0.0 dependency variant (#17131) + - use proper source tarball instead of cloning GitHub repository for wxWidgets v3.2.1 (#17167) + - enable -fPIC in GEOS 3.11.1 (required by GDAL) (#17196) + - fix website/docs links in README (#17232) + - remove commented out line and delete unused patch for TALON (#17298) + - re-enable disabled tests (#17304) + - rename MAGMA to MAGMA-gene-analysis to avoid name collision (#17345) + - Archive ARB and blasr patch files (#17346) + - Archive BAMM, BamM, and GroopM to avoid BAMM/BamM name collision (#17348) + - consistently use NanoFilt capitalisation (#17349) + - rename ncl to NEXUS-CL to avoid case-insensitive name clash (#17350) + - rename python graphviz to graphviz-python to avoid case-insensitive name clash (#17352) + - archive charmm and CHARMM easyconfigs to avoid case-insensitive name clash (#17364) + + 4.7.0 (Janurary 9th 2023) ------------------------- feature release -- added easyconfigs for foss/2022a, intel/2022a common toolchains (#16961 and #16962) +- added easyconfigs for foss/2022b, intel/2022b common toolchains (#16961 and #16962) - see also https://docs.easybuild.io/en/latest/Common-toolchains.html - added easyconfigs for NVHPC-based toolchains nvompi/2022.07 and nvofbf/2022.07 (#16724) - added example easyconfig files for 107 new software packages: diff --git a/easybuild/easyconfigs/__archive__/a/AFNI/AFNI-20150717-intel-2015a.eb b/easybuild/easyconfigs/__archive__/a/AFNI/AFNI-20150717-intel-2015a.eb index c98e31bbfae..5f212260dd5 100644 --- a/easybuild/easyconfigs/__archive__/a/AFNI/AFNI-20150717-intel-2015a.eb +++ b/easybuild/easyconfigs/__archive__/a/AFNI/AFNI-20150717-intel-2015a.eb @@ -43,13 +43,13 @@ skipsteps = ['configure', 'install'] prebuildopts = "cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%s" ' % majpyver -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%s ' % majpyver buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/ARB/ARB-5.5_xflags.patch b/easybuild/easyconfigs/__archive__/a/ARB/ARB-5.5_xflags.patch similarity index 100% rename from easybuild/easyconfigs/a/ARB/ARB-5.5_xflags.patch rename to easybuild/easyconfigs/__archive__/a/ARB/ARB-5.5_xflags.patch diff --git a/easybuild/easyconfigs/a/ARB/ARB-5.5_xmkmf.patch b/easybuild/easyconfigs/__archive__/a/ARB/ARB-5.5_xmkmf.patch similarity index 100% rename from easybuild/easyconfigs/a/ARB/ARB-5.5_xmkmf.patch rename to easybuild/easyconfigs/__archive__/a/ARB/ARB-5.5_xmkmf.patch diff --git a/easybuild/easyconfigs/b/BAMM/BAMM-2.5.0-foss-2016b.eb b/easybuild/easyconfigs/__archive__/b/BAMM/BAMM-2.5.0-foss-2016b.eb similarity index 100% rename from easybuild/easyconfigs/b/BAMM/BAMM-2.5.0-foss-2016b.eb rename to easybuild/easyconfigs/__archive__/b/BAMM/BAMM-2.5.0-foss-2016b.eb diff --git a/easybuild/easyconfigs/b/BamM/BamM-1.7.3-foss-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/__archive__/b/BamM/BamM-1.7.3-foss-2016b-Python-2.7.12.eb similarity index 100% rename from easybuild/easyconfigs/b/BamM/BamM-1.7.3-foss-2016b-Python-2.7.12.eb rename to easybuild/easyconfigs/__archive__/b/BamM/BamM-1.7.3-foss-2016b-Python-2.7.12.eb diff --git a/easybuild/easyconfigs/b/BamM/BamM-1.7.3-foss-2018a-Python-2.7.14.eb b/easybuild/easyconfigs/__archive__/b/BamM/BamM-1.7.3-foss-2018a-Python-2.7.14.eb similarity index 100% rename from easybuild/easyconfigs/b/BamM/BamM-1.7.3-foss-2018a-Python-2.7.14.eb rename to easybuild/easyconfigs/__archive__/b/BamM/BamM-1.7.3-foss-2018a-Python-2.7.14.eb diff --git a/easybuild/easyconfigs/b/blasr/blasr-smrtanalysis-2.1_non-static.patch b/easybuild/easyconfigs/__archive__/b/blasr/blasr-smrtanalysis-2.1_non-static.patch similarity index 100% rename from easybuild/easyconfigs/b/blasr/blasr-smrtanalysis-2.1_non-static.patch rename to easybuild/easyconfigs/__archive__/b/blasr/blasr-smrtanalysis-2.1_non-static.patch diff --git a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.10.eb b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.10.eb index 608c83341d7..6c35becc3d5 100644 --- a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.10.eb +++ b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.10.eb @@ -25,7 +25,7 @@ dependencies = [ ('libGLU', '9.0.0'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = r"-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.so -DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.so " builddependencies = [ diff --git a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.11.eb b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.11.eb index 4cab94fb9f5..b7b9e93e9f4 100644 --- a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.11.eb +++ b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.7-intel-2015b-Python-2.7.11.eb @@ -25,7 +25,7 @@ dependencies = [ ('libGLU', '9.0.0', '-Mesa-%s' % mesaver), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = r"-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT diff --git a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.8.1-foss-2015a-GLib-2.48.2-Python-2.7.11.eb b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.8.1-foss-2015a-GLib-2.48.2-Python-2.7.11.eb index 874fac82e51..b1f420ddcbb 100644 --- a/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.8.1-foss-2015a-GLib-2.48.2-Python-2.7.11.eb +++ b/easybuild/easyconfigs/__archive__/c/CGAL/CGAL-4.8.1-foss-2015a-GLib-2.48.2-Python-2.7.11.eb @@ -26,7 +26,7 @@ dependencies = [ ] configopts = "-DCMAKE_VERBOSE_MAKEFILE=ON " -configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts += r"-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT diff --git a/easybuild/easyconfigs/c/CHARMM/CHARMM-37b2-foss-2016a.eb b/easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2-foss-2016a.eb similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/CHARMM-37b2-foss-2016a.eb rename to easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2-foss-2016a.eb diff --git a/easybuild/easyconfigs/c/CHARMM/CHARMM-37b2-intel-2016a.eb b/easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2-intel-2016a.eb similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/CHARMM-37b2-intel-2016a.eb rename to easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2-intel-2016a.eb diff --git a/easybuild/easyconfigs/c/CHARMM/CHARMM-37b2_fix-qgas-double-declared.patch b/easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2_fix-qgas-double-declared.patch similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/CHARMM-37b2_fix-qgas-double-declared.patch rename to easybuild/easyconfigs/__archive__/c/CHARMM/CHARMM-37b2_fix-qgas-double-declared.patch diff --git a/easybuild/easyconfigs/c/CHARMM/main-case-fix-37b2.patch b/easybuild/easyconfigs/__archive__/c/CHARMM/main-case-fix-37b2.patch similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/main-case-fix-37b2.patch rename to easybuild/easyconfigs/__archive__/c/CHARMM/main-case-fix-37b2.patch diff --git a/easybuild/easyconfigs/c/CHARMM/qmmm-pme-37b2.patch b/easybuild/easyconfigs/__archive__/c/CHARMM/qmmm-pme-37b2.patch similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/qmmm-pme-37b2.patch rename to easybuild/easyconfigs/__archive__/c/CHARMM/qmmm-pme-37b2.patch diff --git a/easybuild/easyconfigs/c/CHARMM/use-xhost-37b2.patch b/easybuild/easyconfigs/__archive__/c/CHARMM/use-xhost-37b2.patch similarity index 100% rename from easybuild/easyconfigs/c/CHARMM/use-xhost-37b2.patch rename to easybuild/easyconfigs/__archive__/c/CHARMM/use-xhost-37b2.patch diff --git a/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.4.10.eb b/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.4.10.eb index 0b19390665e..df09a737a13 100644 --- a/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.4.10.eb +++ b/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.4.10.eb @@ -44,7 +44,7 @@ modextrapaths = { } # fix shebang line in all provided perl scripts in tools folder -postinstallcmds = ["sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl", - "sed -i -e 's|/usr/local/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl"] +postinstallcmds = ["sed -i -e 's|/usr/bin/perl|/usr/bin/env perl|' %(installdir)s/tools/*.pl", + "sed -i -e 's|/usr/local/bin/perl|/usr/bin/env perl|' %(installdir)s/tools/*.pl"] moduleclass = 'bio' diff --git a/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.7.20.eb b/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.7.20.eb index 8e66ed510b9..0044012c7fe 100644 --- a/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.7.20.eb +++ b/easybuild/easyconfigs/__archive__/c/ChIP-Seq/ChIP-Seq-1.5-1-goolf-1.7.20.eb @@ -44,7 +44,7 @@ modextrapaths = { } # fix shebang line in all provided perl scripts in tools folder -postinstallcmds = ["sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl", - "sed -i -e 's|/usr/local/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl"] +postinstallcmds = [r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl", + r"sed -i -e 's|/usr/local/bin/perl|/usr/bin/env\ perl|' %(installdir)s/tools/*.pl"] moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/charmm/charmm-43b2-foss-2017b.eb b/easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2-foss-2017b.eb similarity index 100% rename from easybuild/easyconfigs/c/charmm/charmm-43b2-foss-2017b.eb rename to easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2-foss-2017b.eb diff --git a/easybuild/easyconfigs/c/charmm/charmm-43b2-intel-2017b.eb b/easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2-intel-2017b.eb similarity index 100% rename from easybuild/easyconfigs/c/charmm/charmm-43b2-intel-2017b.eb rename to easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2-intel-2017b.eb diff --git a/easybuild/easyconfigs/c/charmm/charmm-43b2_Use_xhost.patch b/easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2_Use_xhost.patch similarity index 100% rename from easybuild/easyconfigs/c/charmm/charmm-43b2_Use_xhost.patch rename to easybuild/easyconfigs/__archive__/c/charmm/charmm-43b2_Use_xhost.patch diff --git a/easybuild/easyconfigs/g/GroopM/GroopM-0.3.4-foss-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/__archive__/g/GroopM/GroopM-0.3.4-foss-2016b-Python-2.7.12.eb similarity index 100% rename from easybuild/easyconfigs/g/GroopM/GroopM-0.3.4-foss-2016b-Python-2.7.12.eb rename to easybuild/easyconfigs/__archive__/g/GroopM/GroopM-0.3.4-foss-2016b-Python-2.7.12.eb diff --git a/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-foss-2015b-Perl-5.20.3.eb b/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-foss-2015b-Perl-5.20.3.eb index a8599a45321..69665c3f252 100644 --- a/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-foss-2015b-Perl-5.20.3.eb +++ b/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-foss-2015b-Perl-5.20.3.eb @@ -106,7 +106,7 @@ modextrapaths = { } postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", # fix shebang line + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", # fix shebang line "chmod +x %(installdir)s/*.pl" # add execution permission ] diff --git a/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-goolf-1.4.10-Perl-5.16.3.eb b/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-goolf-1.4.10-Perl-5.16.3.eb index b72be2600bc..13a6b51345f 100644 --- a/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-goolf-1.4.10-Perl-5.16.3.eb +++ b/easybuild/easyconfigs/__archive__/p/PRINSEQ/PRINSEQ-0.20.4-goolf-1.4.10-Perl-5.16.3.eb @@ -104,7 +104,7 @@ modextrapaths = { } postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", # fix shebang line + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", # fix shebang line "chmod +x %(installdir)s/*.pl" # add execution permission ] diff --git a/easybuild/easyconfigs/a/AFNI/AFNI-18.1.09-intel-2018a-Python-3.6.4.eb b/easybuild/easyconfigs/a/AFNI/AFNI-18.1.09-intel-2018a-Python-3.6.4.eb index 26fa5bfad10..55508f145f9 100644 --- a/easybuild/easyconfigs/a/AFNI/AFNI-18.1.09-intel-2018a-Python-3.6.4.eb +++ b/easybuild/easyconfigs/a/AFNI/AFNI-18.1.09-intel-2018a-Python-3.6.4.eb @@ -42,13 +42,13 @@ start_dir = 'src' prebuildopts = "cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%(pyshortver)sm" ' -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%(pyshortver)sm ' buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/AFNI/AFNI-18.3.00-foss-2018b-Python-3.6.6.eb b/easybuild/easyconfigs/a/AFNI/AFNI-18.3.00-foss-2018b-Python-3.6.6.eb index 83e27995d39..377dd7ffdbb 100644 --- a/easybuild/easyconfigs/a/AFNI/AFNI-18.3.00-foss-2018b-Python-3.6.6.eb +++ b/easybuild/easyconfigs/a/AFNI/AFNI-18.3.00-foss-2018b-Python-3.6.6.eb @@ -42,13 +42,13 @@ skipsteps = ['configure', 'install'] prebuildopts = "cd src && cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%(pyshortver)sm" ' -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%(pyshortver)sm ' buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-foss-2017b-Python-2.7.14.eb b/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-foss-2017b-Python-2.7.14.eb index 0732a36f665..a981f2c9d2d 100644 --- a/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-foss-2017b-Python-2.7.14.eb +++ b/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-foss-2017b-Python-2.7.14.eb @@ -40,13 +40,13 @@ skipsteps = ['configure', 'install'] prebuildopts = "cd src && cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%(pyshortver)s" ' -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%(pyshortver)sm ' buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-intel-2017b-Python-2.7.14.eb b/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-intel-2017b-Python-2.7.14.eb index 9ba3747062c..b52b6b98215 100644 --- a/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-intel-2017b-Python-2.7.14.eb +++ b/easybuild/easyconfigs/a/AFNI/AFNI-19.0.01-intel-2017b-Python-2.7.14.eb @@ -40,13 +40,13 @@ skipsteps = ['configure', 'install'] prebuildopts = "cd src && cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%(pyshortver)s" ' -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%(pyshortver)sm ' buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/AFNI/AFNI-20160329-intel-2016a-Python-2.7.11.eb b/easybuild/easyconfigs/a/AFNI/AFNI-20160329-intel-2016a-Python-2.7.11.eb index f69d4cd5999..ab2f8c2d7da 100644 --- a/easybuild/easyconfigs/a/AFNI/AFNI-20160329-intel-2016a-Python-2.7.11.eb +++ b/easybuild/easyconfigs/a/AFNI/AFNI-20160329-intel-2016a-Python-2.7.11.eb @@ -41,13 +41,13 @@ skipsteps = ['configure', 'install'] prebuildopts = "cp Makefile.linux_openmp_64 Makefile && " buildopts = 'totality LGIFTI="$EBROOTEXPAT/lib/libexpat.a" LDPYTHON="-lpython%(pyshortver)s" ' -buildopts += 'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' -buildopts += 'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' +buildopts += r'CC="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCVOL="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCFAST="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCOLD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCMIN="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'CCSVD="${CC} ${CFLAGS} -fPIC -DREAD_WRITE_64 -DLINUX2 \$(CEXTRA)" ' +buildopts += r'LD="${CC} \$(CPROF)" LZLIB="${EBROOTZLIB}/lib/libz.a" XLIBS="-lXm -lXt" ' buildopts += 'IFLAGS="-I. -I$EBROOTPYTHON/include/python%(pyshortver)s ' buildopts += '-I$EBROOTGLIB/lib/glib-2.0/include -I$EBROOTGLIB/include/glib-2.0"' buildopts += ' INSTALLDIR=%(installdir)s' diff --git a/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-10.3.0.eb b/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-10.3.0.eb index 0a3ef3fc3f5..4eb0c19c81d 100644 --- a/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-10.3.0.eb +++ b/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-10.3.0.eb @@ -1,4 +1,4 @@ -easyblock = 'MakeCp' +easyblock = 'Binary' name = 'ANIcalculator' version = '1.0' @@ -21,20 +21,19 @@ dependencies = [ ('libnsl', '1.3.0'), ] -skipsteps = ['build'] - -# The source tarball also includes Log4perl 1.44. -# Instead of copying this, we use the version from the Perl module. -files_to_copy = [(['ANIcalculator', 'nsimscan'], 'bin'), 'README.txt'] +extract_sources = True # Fix permissions on binaries and README.txt, +# and remove the included Log4perl 1.44 (we use the one from the Perl module). postinstallcmds = [ - 'chmod a+x %(installdir)s/bin/*', + 'chmod a+x %(installdir)s/ANIcalculator', + 'chmod a+x %(installdir)s/nsimscan', 'chmod -x %(installdir)s/README.txt', + 'rm -r %(installdir)s/Log', ] sanity_check_paths = { - 'files': ['README.txt', 'bin/ANIcalculator', 'bin/nsimscan'], + 'files': ['README.txt', 'ANIcalculator', 'nsimscan'], 'dirs': [], } diff --git a/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..ff31f62debc --- /dev/null +++ b/easybuild/easyconfigs/a/ANIcalculator/ANIcalculator-1.0-GCCcore-11.3.0.eb @@ -0,0 +1,45 @@ +easyblock = 'Binary' + +name = 'ANIcalculator' +version = '1.0' + +homepage = 'https://ani.jgi.doe.gov/html/home.php' +description = """This tool will calculate the bidirectional average nucleotide identity (gANI) and +Alignment Fraction (AF) between two genomes. Required input is the full path to the fna file +(nucleotide sequence of genes in fasta format) of each query genome. Either the rRNA and tRNA genes +can be excluded, or provided in a list with the -ignoreList option. This is necessary as the presence +of tRNA and/or rRNA genes in the fna will artificially inflate the ANI.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://ani.jgi.doe.gov/download_files/'] +sources = ['%(name)s_v%(version_major)s.tgz'] +checksums = ['236596a9a204cbcad162fc66be3506b2530b1f48f4f84d9647ccec3ca7483a43'] + +dependencies = [ + ('Perl', '5.34.1'), + ('libnsl', '2.0.0'), +] + +extract_sources = True + +# Fix permissions on binaries and README.txt, +# and remove the included Log4perl 1.44 (we use the one from the Perl module). +postinstallcmds = [ + 'chmod a+x %(installdir)s/ANIcalculator', + 'chmod a+x %(installdir)s/nsimscan', + 'chmod -x %(installdir)s/README.txt', + 'rm -r %(installdir)s/Log', +] + +sanity_check_paths = { + 'files': ['README.txt', 'ANIcalculator', 'nsimscan'], + 'dirs': [], +} + +sanity_check_commands = [ + 'ANIcalculator -help', + 'nsimscan -h', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/a/AUGUSTUS/AUGUSTUS-3.5.0-foss-2022a.eb b/easybuild/easyconfigs/a/AUGUSTUS/AUGUSTUS-3.5.0-foss-2022a.eb new file mode 100644 index 00000000000..78063fe2345 --- /dev/null +++ b/easybuild/easyconfigs/a/AUGUSTUS/AUGUSTUS-3.5.0-foss-2022a.eb @@ -0,0 +1,73 @@ +# Updated by: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'ConfigureMake' + +name = 'AUGUSTUS' +version = '3.5.0' + +homepage = 'https://bioinf.uni-greifswald.de/augustus/' +description = "AUGUSTUS is a program that predicts genes in eukaryotic genomic sequences" + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'Gaius-Augustus' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['5ed6ce6106303b800c5e91d37a250baff43b20824657b853ae04d11ad8bdd686'] + +builddependencies = [ + ('Python', '3.10.4'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('Boost', '1.79.0'), + ('GSL', '2.7'), + ('SAMtools', '1.16.1'), + ('HTSlib', '1.15.1'), # also provides tabix + ('BCFtools', '1.15.1'), + ('lpsolve', '5.5.2.11'), + ('SuiteSparse', '5.13.0', '-METIS-5.1.0'), + ('BamTools', '2.5.2'), + ('SQLite', '3.38.3'), +] + +skipsteps = ['configure'] + +# run "make clean" to avoid using binaries included with the source tarball +prebuildopts = "make clean && " + +_tmpl = 'INCLUDE_PATH_{dep}=-I{root}{incl} LIBRARY_PATH_{dep}="-L{root}{lib} -Wl,-rpath,{root}{lib}"' + +buildopts = ' '.join([ + 'COMPGENEPRED=true SQLITE=true ZIPINPUT=true MYSQL=false CXX="$CXX" ', + _tmpl.format(dep='ZLIB', root='$EBROOTZLIB', incl='/include', lib='/lib'), + _tmpl.format(dep='BOOST', root='$EBROOTBOOST', incl='/include', lib='/lib'), + _tmpl.format(dep='LPSOLVE', root='$EBROOTLPSOLVE', incl='/include', lib='/lib'), + _tmpl.format(dep='SUITESPARSE', root='$EBROOTSUITESPARSE', incl='/include', lib='/lib'), + _tmpl.format(dep='GSL', root='$EBROOTGSL', incl='/include', lib='/lib'), + _tmpl.format(dep='SQLITE', root='$EBROOTSQLITE', incl='/include', lib='/lib'), + _tmpl.format(dep='BAMTOOLS', root='$EBROOTBAMTOOLS', incl='/include/bamtools', lib='/lib'), + _tmpl.format(dep='HTSLIB', root='$EBROOTHTSLIB', incl='/include/htslib', lib='/lib'), +]) + +preinstallopts = "sed -i '/ln -sf/d' Makefile && " +installopts = 'INSTALLDIR=%(installdir)s ' + +sanity_check_paths = { + 'files': ['bin/augustus', 'bin/bam2hints', 'bin/etraining', 'bin/fastBlockSearch', + 'bin/filterBam', 'bin/getSeq', 'bin/homGeneMapping', 'bin/joingenes', + 'bin/load2sqlitedb', 'bin/prepareAlign'], + 'dirs': ['config', 'scripts'], +} +sanity_check_commands = ['augustus --help'] + +modextrapaths = {'PATH': 'scripts'} +modextravars = { + 'AUGUSTUS_BIN_PATH': '%(installdir)s/bin', + 'AUGUSTUS_CONFIG_PATH': '%(installdir)s/config', + 'AUGUSTUS_SCRIPTS_PATH': '%(installdir)s/scripts', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0-foss-2021b-CUDA-11.4.1.eb b/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0-foss-2021b-CUDA-11.4.1.eb new file mode 100644 index 00000000000..348e3a6aaed --- /dev/null +++ b/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0-foss-2021b-CUDA-11.4.1.eb @@ -0,0 +1,167 @@ +easyblock = 'PythonBundle' + +name = 'AlphaFold' +version = '2.3.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://deepmind.com/research/case-studies/alphafold' +description = "AlphaFold can predict protein structures with atomic accuracy even where no similar structure is known" + +toolchain = {'name': 'foss', 'version': '2021b'} + +builddependencies = [ + # required for installing dm-tree + ('Bazel', '3.7.2'), + ('CMake', '3.22.1'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('CUDA', '11.4.1', '', SYSTEM), + ('SciPy-bundle', '2021.10'), + ('PyYAML', '5.4.1'), + ('TensorFlow', '2.7.1', versionsuffix), + ('Biopython', '1.79'), + ('HH-suite', '3.3.0'), + ('HMMER', '3.3.2'), + ('Kalign', '3.3.2'), + ('jax', '0.3.23', versionsuffix), # also provides absl-py + ('UCX-CUDA', '1.11.2', versionsuffix), + ('cuDNN', '8.2.2.26', versionsuffix, SYSTEM), + ('NCCL', '2.10.3', versionsuffix), + ('OpenMM', '7.5.1', '-DeepMind-patch'), +] + +# commit to use for downloading stereo_chemical_props.txt and copy to alphafold/common, +# see docker/Dockerfile in AlphaFold repository +local_scp_commit = '7102c6' + +components = [ + (name, version, { + 'easyblock': 'PythonPackage', + 'source_urls': [ + 'https://github.com/deepmind/alphafold/archive/refs/tags/', + 'https://git.scicore.unibas.ch/schwede/openstructure/-/raw/%s/modules/mol/alg/src/' % local_scp_commit, + ], + 'sources': [ + { + 'download_filename': 'v%(version)s.tar.gz', + 'filename': SOURCE_TAR_GZ, + }, + { + 'download_filename': 'stereo_chemical_props.txt', + 'filename': 'stereo_chemical_props-%s.txt' % local_scp_commit, + 'extract_cmd': "cp %s .", + }, + ], + 'patches': [ + 'AlphaFold-2.0.0_fix-packages.patch', + 'AlphaFold-2.3.0_data-dep-paths.patch', + 'AlphaFold-2.0.0_n-cpu.patch', + 'AlphaFold-2.1.0_fix-scp-path.patch', + 'AlphaFold-2.0.1_setup_rm_tfcpu.patch', + ], + 'checksums': [ + '52055a0b4bf194ae0e1960e6391e501490f82274c975e01c1ff0e353a1cd59d9', # v2.3.0.tar.gz + '24510899eeb49167cffedec8fa45363a4d08279c0c637a403b452f7d0ac09451', # stereo_chemical_props-7102c6.txt + '826d2d1a5d6ac52c51a60ba210e1947d5631a1e2d76f8815305b5d23f74458db', # AlphaFold-2.0.0_fix-packages.patch + '5cff3fc7104e020ef546d23cb4fb1b8d6517562783f055cc55fc65fe2b0248d0', # AlphaFold-2.3.0_data-dep-paths.patch + 'dfda4dd5f9aba19fe2b6eb9a0ec583d12dcefdfee8ab8803fc57ad48d582db04', # AlphaFold-2.0.0_n-cpu.patch + '5363d403baf5ab73f4d3ddd72e19af9ff832de4b1d7ba25a5fbcc5846c1c890f', # AlphaFold-2.1.0_fix-scp-path.patch + '1a2e4e843bd9a4d15ee39e6c37cc63ba281311cc7a0a5610f0e43b52ef93faac', # AlphaFold-2.0.1_setup_rm_tfcpu.patch + + ], + 'start_dir': 'alphafold-%(version)s', + 'use_pip': True, + }), +] + +use_pip = True + +exts_list = [ + ('PDBFixer', '1.7', { + 'source_urls': ['https://github.com/openmm/pdbfixer/archive/refs/tags/'], + 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['a0bef3c52a7bbe69a6aea5333f51f3e7d158339be5829aed19b0344bd66d4eea'], + }), + ('toolz', '0.11.2', { + 'checksums': ['6b312d5e15138552f1bda8a4e66c30e236c831b612b2bf0005f8a1df10a4bc33'], + }), + ('chex', '0.1.5', { + 'checksums': ['686858320f8f220c82a6c7eeb54dcdcaa4f3d7f66690dacd13a24baa1ee8299e'], + }), + ('tabulate', '0.8.10', { + 'checksums': ['6c57f3f3dd7ac2782770155f3adb2db0b1a269637e42f27599925e64b114f519'], + }), + ('jmp', '0.0.2', { + 'preinstallopts': "touch requirements.txt && touch requirements-test.txt && ", + 'checksums': ['fdb5cec0d10aab4116c2770f24b2adf4f503fcfbb96ce8ef583e1879bdbf1b9b'], + }), + ('dm-haiku', '0.0.9', { + 'modulename': 'haiku', + 'source_urls': ['https://github.com/deepmind/dm-haiku/archive/refs/tags/'], + 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['d550f07f5891ede30ada5faafde98f549ed1b8ceadb7a601cca3d81db7d82414'], + }), + ('dm-tree', '0.1.7', { + 'modulename': 'tree', + 'checksums': ['30fec8aca5b92823c0e796a2f33b875b4dccd470b57e91e6c542405c5f77fd2a'], + }), + ('websocket-client', '1.3.3', { + 'modulename': 'websocket', + 'checksums': ['d58c5f284d6a9bf8379dab423259fe8f85b70d5fa5d2916d5791a84594b122b1'], + }), + ('docker', '5.0.3', { + 'checksums': ['d916a26b62970e7c2f554110ed6af04c7ccff8e9f81ad17d0d40c75637e227fb'], + }), + ('immutabledict', '2.2.1', { + 'checksums': ['1ddb0edf1bb6c70d0197eb90ce1fe2b2d58502334f5fdfde72d7c633d723ec3a'], + }), + ('contextlib2', '21.6.0', { + 'checksums': ['ab1e2bfe1d01d968e1b7e8d9023bc51ef3509bba217bb730cee3827e1ee82869'], + }), + ('ml_collections', '0.1.1', { + 'preinstallopts': "touch requirements.txt && touch requirements-test.txt && ", + 'checksums': ['3fefcc72ec433aa1e5d32307a3e474bbb67f405be814ea52a2166bfc9dbe68cc'], + }), +] + +postinstallcmds = [ + "mkdir -p %(installdir)s/bin", + # run_alphafold.py script is missing a shebang... + "echo '#!/usr/bin/env python' > %(installdir)s/bin/run_alphafold.py", + "cat %(builddir)s/alphafold-%(version)s/run_alphafold.py >> %(installdir)s/bin/run_alphafold.py", + "chmod a+x %(installdir)s/bin/run_alphafold*.py", + "cd %(installdir)s/bin && ln -s run_alphafold.py alphafold", + "cp -a %(builddir)s/alphafold-%(version)s/scripts %(installdir)s/", + "cp %%(builddir)s/stereo_chemical_props-%s.txt %%(installdir)s/stereo_chemical_props.txt" % local_scp_commit, + # run tests for run_alphafold.py script; + # shouldn't do this in sanity check to avoid breaking use of --module-only + "PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH " + "python %(builddir)s/alphafold-%(version)s/run_alphafold_test.py", +] + +sanity_check_paths = { + 'files': ['bin/alphafold', 'bin/pdbfixer', 'bin/run_alphafold.py', 'stereo_chemical_props.txt'], + 'dirs': ['lib/python%(pyshortver)s/site-packages', 'scripts'], +} + +sanity_check_commands = [ + "pdbfixer --help", + "python -m simtk.testInstallation", + "python -c 'import alphafold'", + "alphafold --help 2>&1 | grep 'Full AlphaFold protein structure prediction script'", +] + +sanity_pip_check = True + +# these allow to make predictions on proteins that would typically be too long to fit into GPU memory; +# see https://github.com/deepmind/alphafold/blob/main/docker/run_docker.py +modextravars = { + 'TF_FORCE_UNIFIED_MEMORY': '1', + 'XLA_PYTHON_CLIENT_MEM_FRACTION': '3', + # 'ALPHAFOLD_DATA_DIR': '/path/to/AlphaFold_DBs', # please adapt + 'OPENMM_RELAX': 'CUDA' # unset or set to 'CPU' in order not to run the energy minimization on GPU; PR#189 +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0_data-dep-paths.patch b/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0_data-dep-paths.patch new file mode 100644 index 00000000000..20a40b14f2b --- /dev/null +++ b/easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0_data-dep-paths.patch @@ -0,0 +1,136 @@ +pick up on $ALPHAFOLD_DATA_DIR to specify location to downloaded data +(see https://github.com/deepmind/alphafold/blob/main/docker/run_docker.py); +pick up on HH-suite, HHMER, Kalign dependencies provided via EasyBuild +author: Kenneth Hoste (HPC-UGent) +update 2.0.1 -> 2.1.0/2.1.2/2.3.0: Thomas Hoffmann (EMBL); +diff -ru alphafold-2.3.0/run_alphafold.py alphafold-2.3.0_data-dep-paths/run_alphafold.py +--- alphafold-2.3.0/run_alphafold.py 2022-12-11 20:36:44.000000000 +0100 ++++ alphafold-2.3.0_data-dep-paths/run_alphafold.py 2022-12-13 17:36:37.258678676 +0100 +@@ -40,6 +40,46 @@ + import numpy as np + + # Internal import (7716). ++use_reduced_dbs = any("--db_preset=reduced_dbs" in s for s in sys.argv[1:]) ++use_monomer_preset = not any("--model_preset=multimer" in s for s in sys.argv[1:]) ++ ++data_dir = os.getenv('ALPHAFOLD_DATA_DIR') ++use_gpu_relax = os.getenv('OPENMM_RELAX')=='CUDA' ++ ++if data_dir: ++ mgnify_database_path = os.path.join(data_dir, 'mgnify', 'mgy_clusters_2022_05.fa') ++ uniref90_database_path = os.path.join(data_dir, 'uniref90', 'uniref90.fasta') ++ template_mmcif_dir = os.path.join(data_dir, 'pdb_mmcif', 'mmcif_files') ++ obsolete_pdbs_path = os.path.join(data_dir, 'pdb_mmcif', 'obsolete.dat') ++ if use_monomer_preset: ++ pdb_seqres_database_path = None ++ uniprot_database_path = None ++ pdb70_database_path = os.path.join(data_dir, 'pdb70', 'pdb70') ++ else: ++ pdb_seqres_database_path = os.path.join(data_dir, 'pdb_seqres', 'pdb_seqres.txt') ++ uniprot_database_path = os.path.join(data_dir, 'uniprot', 'uniprot.fasta') ++ pdb70_database_path = None ++ if use_reduced_dbs: ++ small_bfd_database_path = os.path.join(data_dir, 'small_bfd','bfd-first_non_consensus_sequences.fasta') ++ uniref30_database_path = None ++ bfd_database_path = None ++ else: ++ small_bfd_database_path = None ++ bfd_database_path = os.path.join(data_dir, 'bfd', 'bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt') ++ uniref30_database_path = os.path.join(data_dir, 'uniref30', 'UniRef30_2021_03') ++else: ++ sys.stderr.write("$ALPHAFOLD_DATA_DIR is not defined!") ++ uniref90_database_path = None ++ mgnify_database_path = None ++ bfd_database_path = None ++ uniref30_database_path = None ++ pdb70_database_path = None ++ template_mmcif_dir = None ++ obsolete_pdbs_path = None ++ small_bfd_database_path = None ++ uniprot_database_path = None ++ pdb_seqres_database_path = None ++ use_gpu_relax = None + + logging.set_verbosity(logging.INFO) + +@@ -50,7 +90,7 @@ + 'separated by commas. All FASTA paths must have a unique basename as the ' + 'basename is used to name the output directories for each prediction.') + +-flags.DEFINE_string('data_dir', None, 'Path to directory of supporting data.') ++flags.DEFINE_string('data_dir', data_dir, 'Path to directory of supporting data.') + flags.DEFINE_string('output_dir', None, 'Path to a directory that will ' + 'store the results.') + flags.DEFINE_string('jackhmmer_binary_path', shutil.which('jackhmmer'), +@@ -65,27 +105,27 @@ + 'Path to the hmmbuild executable.') + flags.DEFINE_string('kalign_binary_path', shutil.which('kalign'), + 'Path to the Kalign executable.') +-flags.DEFINE_string('uniref90_database_path', None, 'Path to the Uniref90 ' ++flags.DEFINE_string('uniref90_database_path', uniref90_database_path, 'Path to the Uniref90 ' + 'database for use by JackHMMER.') +-flags.DEFINE_string('mgnify_database_path', None, 'Path to the MGnify ' ++flags.DEFINE_string('mgnify_database_path', mgnify_database_path, 'Path to the MGnify ' + 'database for use by JackHMMER.') +-flags.DEFINE_string('bfd_database_path', None, 'Path to the BFD ' ++flags.DEFINE_string('bfd_database_path', bfd_database_path, 'Path to the BFD ' + 'database for use by HHblits.') +-flags.DEFINE_string('small_bfd_database_path', None, 'Path to the small ' ++flags.DEFINE_string('small_bfd_database_path', small_bfd_database_path, 'Path to the small ' + 'version of BFD used with the "reduced_dbs" preset.') +-flags.DEFINE_string('uniref30_database_path', None, 'Path to the UniRef30 ' ++flags.DEFINE_string('uniref30_database_path', uniref30_database_path, 'Path to the UniRef30 ' + 'database for use by HHblits.') +-flags.DEFINE_string('uniprot_database_path', None, 'Path to the Uniprot ' ++flags.DEFINE_string('uniprot_database_path', uniprot_database_path, 'Path to the Uniprot ' + 'database for use by JackHMMer.') +-flags.DEFINE_string('pdb70_database_path', None, 'Path to the PDB70 ' ++flags.DEFINE_string('pdb70_database_path', pdb70_database_path, 'Path to the PDB70 ' + 'database for use by HHsearch.') +-flags.DEFINE_string('pdb_seqres_database_path', None, 'Path to the PDB ' ++flags.DEFINE_string('pdb_seqres_database_path', pdb_seqres_database_path, 'Path to the PDB ' + 'seqres database for use by hmmsearch.') +-flags.DEFINE_string('template_mmcif_dir', None, 'Path to a directory with ' ++flags.DEFINE_string('template_mmcif_dir', template_mmcif_dir, 'Path to a directory with ' + 'template mmCIF structures, each named .cif') + flags.DEFINE_string('max_template_date', None, 'Maximum template release date ' + 'to consider. Important if folding historical test sets.') +-flags.DEFINE_string('obsolete_pdbs_path', None, 'Path to file containing a ' ++flags.DEFINE_string('obsolete_pdbs_path', obsolete_pdbs_path, 'Path to file containing a ' + 'mapping from obsolete PDB IDs to the PDB IDs of their ' + 'replacements.') + flags.DEFINE_enum('db_preset', 'full_dbs', +@@ -124,7 +164,7 @@ + 'result in predictions with distracting stereochemical ' + 'violations but might help in case you are having issues ' + 'with the relaxation stage.') +-flags.DEFINE_boolean('use_gpu_relax', None, 'Whether to relax on GPU. ' ++flags.DEFINE_boolean('use_gpu_relax', use_gpu_relax, 'Whether to relax on GPU. ' + 'Relax on GPU can be much faster than CPU, so it is ' + 'recommended to enable if possible. GPUs must be available' + ' if this setting is enabled.') +@@ -296,6 +336,10 @@ + 'sure it is installed on your system.') + + use_small_bfd = FLAGS.db_preset == 'reduced_dbs' ++ if use_small_bfd and data_dir: ++ bfd_database_path = None ++ uniref30_database_path = None ++ + _check_flag('small_bfd_database_path', 'db_preset', + should_be_set=use_small_bfd) + _check_flag('bfd_database_path', 'db_preset', +@@ -420,13 +464,7 @@ + flags.mark_flags_as_required([ + 'fasta_paths', + 'output_dir', +- 'data_dir', +- 'uniref90_database_path', +- 'mgnify_database_path', +- 'template_mmcif_dir', + 'max_template_date', +- 'obsolete_pdbs_path', +- 'use_gpu_relax', + ]) + + app.run(main) diff --git a/easybuild/easyconfigs/a/Anaconda3/Anaconda3-2022.10.eb b/easybuild/easyconfigs/a/Anaconda3/Anaconda3-2022.10.eb new file mode 100644 index 00000000000..35847007608 --- /dev/null +++ b/easybuild/easyconfigs/a/Anaconda3/Anaconda3-2022.10.eb @@ -0,0 +1,30 @@ +# author: Jillian Rowe +# config upgrade to v5.1.0 by Adam Huffman +# config upgrade to v5.0.1, v5.3.0, 2018.12, 2019.07, +# 2019.10, 2020.2, 2020.11, 2022.05, +# 2022.10 by J. Hein +# config upgrade to 2019.03 by Davide Vanzo +easyblock = 'EB_Anaconda' + +name = 'Anaconda3' +version = '2022.10' + +homepage = 'https://www.anaconda.com' +description = """Built to complement the rich, open source Python community, +the Anaconda platform provides an enterprise-ready data analytics platform +that empowers companies to adopt a modern open data science analytics architecture. +""" + +toolchain = SYSTEM + +source_urls = ['https://repo.anaconda.com/archive/'] +sources = ['%(name)s-%(version)s-Linux-%(arch)s.sh'] + +checksums = [ + { + '%(name)s-%(version)s-Linux-x86_64.sh': 'e7ecbccbc197ebd7e1f211c59df2e37bc6959d081f2235d387e08c9026666acd', + '%(name)s-%(version)s-Linux-ppc64le.sh': '8fdebc79f63b74daad421a2674d43299fa9c5007d85cf00e8dc1a81fbf2787e4', + } +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/a/Armadillo/Armadillo-11.4.3-foss-2022b.eb b/easybuild/easyconfigs/a/Armadillo/Armadillo-11.4.3-foss-2022b.eb new file mode 100644 index 00000000000..f5eb6f67b05 --- /dev/null +++ b/easybuild/easyconfigs/a/Armadillo/Armadillo-11.4.3-foss-2022b.eb @@ -0,0 +1,22 @@ +name = 'Armadillo' +version = '11.4.3' + +homepage = 'https://arma.sourceforge.net/' +description = """Armadillo is an open-source C++ linear algebra library (matrix maths) aiming towards + a good balance between speed and ease of use. Integer, floating point and complex numbers are supported, + as well as a subset of trigonometric and statistics functions.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +source_urls = ['https://sourceforge.net/projects/arma/files'] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['87603263664988af41da2ca4f36205e36ea47a9281fa6cfd463115f3797a1da2'] + +builddependencies = [('CMake', '3.24.3')] + +dependencies = [ + ('Boost', '1.81.0'), + ('arpack-ng', '3.8.0'), +] + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021a.eb b/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021a.eb index 4b2755dce8d..ebebe1b79cb 100644 --- a/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021a.eb +++ b/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021a.eb @@ -41,8 +41,8 @@ exts_default_options = { # fix hardcoded paths in setup.py _ext_boost_paths = ('$EBROOTBOOST/include', '$EBROOTBOOST/lib') -_ext_fix_paths = 'sed -i "s|= locate_boost()|= \\\"%s\\\", \\\"%s\\\"|" setup.py && ' % _ext_boost_paths -_ext_fix_paths += "sed -i 's|\.\./\.\./src|%%(builddir)s/%%(name)s/%s-%%(version)s/src|g' setup.py && " % name +_ext_fix_paths = r'sed -i "s|= locate_boost()|= \"%s\", \"%s\"|" setup.py && ' % _ext_boost_paths +_ext_fix_paths += r"sed -i 's|\.\./\.\./src|%%(builddir)s/%%(name)s/%s-%%(version)s/src|g' setup.py && " % name exts_list = [ ('vina', version, { diff --git a/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021b.eb b/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021b.eb index 2a8e3660e44..e704afbbe62 100644 --- a/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021b.eb +++ b/easybuild/easyconfigs/a/AutoDock-Vina/AutoDock-Vina-1.2.3-foss-2021b.eb @@ -41,8 +41,8 @@ exts_default_options = { # fix hardcoded paths in setup.py _ext_boost_paths = ('$EBROOTBOOST/include', '$EBROOTBOOST/lib') -_ext_fix_paths = 'sed -i "s|= locate_boost()|= \\\"%s\\\", \\\"%s\\\"|" setup.py && ' % _ext_boost_paths -_ext_fix_paths += "sed -i 's|\.\./\.\./src|%%(builddir)s/%%(name)s/%s-%%(version)s/src|g' setup.py && " % name +_ext_fix_paths = r'sed -i "s|= locate_boost()|= \"%s\", \"%s\"|" setup.py && ' % _ext_boost_paths +_ext_fix_paths += r"sed -i 's|\.\./\.\./src|%%(builddir)s/%%(name)s/%s-%%(version)s/src|g' setup.py && " % name exts_list = [ ('vina', version, { diff --git a/easybuild/easyconfigs/a/Autotools/Autotools-20220317.eb b/easybuild/easyconfigs/a/Autotools/Autotools-20220317.eb new file mode 100644 index 00000000000..7621956c2f0 --- /dev/null +++ b/easybuild/easyconfigs/a/Autotools/Autotools-20220317.eb @@ -0,0 +1,21 @@ +easyblock = 'Bundle' + +name = 'Autotools' +version = '20220317' # date of the most recent change + +homepage = 'https://autotools.io' + +description = """ + This bundle collect the standard GNU build tools: Autoconf, Automake + and libtool +""" + +toolchain = SYSTEM + +dependencies = [ + ('Autoconf', '2.71'), # 20210128 + ('Automake', '1.16.5'), # 20211003 + ('libtool', '2.4.7'), # 20220317 +] + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/a/alsa-lib/alsa-lib-1.2.8-GCCcore-10.2.0.eb b/easybuild/easyconfigs/a/alsa-lib/alsa-lib-1.2.8-GCCcore-10.2.0.eb new file mode 100644 index 00000000000..a96a6a054dd --- /dev/null +++ b/easybuild/easyconfigs/a/alsa-lib/alsa-lib-1.2.8-GCCcore-10.2.0.eb @@ -0,0 +1,24 @@ +easyblock = 'ConfigureMake' + +name = 'alsa-lib' +version = '1.2.8' + +homepage = 'https://www.alsa-project.org' +description = """The Advanced Linux Sound Architecture (ALSA) provides audio and MIDI functionality + to the Linux operating system.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +source_urls = ['ftp://ftp.alsa-project.org/pub/lib/'] +sources = [SOURCE_TAR_BZ2] +checksums = ['1ab01b74e33425ca99c2e36c0844fd6888273193bd898240fe8f93accbcbf347'] + +dependencies = [('binutils', '2.35')] + +sanity_check_paths = { + 'files': ['bin/aserver', 'include/asoundlib.h', + 'lib64/libatopology.%s' % SHLIB_EXT, 'lib64/libasound.%s' % SHLIB_EXT], + 'dirs': ['include/alsa', 'lib/pkgconfig', 'share'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/a/angsd/angsd-0.940-GCC-11.2.0.eb b/easybuild/easyconfigs/a/angsd/angsd-0.940-GCC-11.2.0.eb new file mode 100644 index 00000000000..a8295a1fee1 --- /dev/null +++ b/easybuild/easyconfigs/a/angsd/angsd-0.940-GCC-11.2.0.eb @@ -0,0 +1,40 @@ +easyblock = 'MakeCp' + +name = 'angsd' +version = '0.940' + +homepage = 'http://www.popgen.dk/angsd' +description = """Program for analysing NGS data.""" + +toolchain = {'name': 'GCC', 'version': '11.2.0'} + +github_account = 'ANGSD' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['73b43eb553892721c7d5db5d6d883a17074ee4e07536a32871c3b1ac5f701ad7'] + +dependencies = [ + ('zlib', '1.2.11'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.5'), + ('HTSlib', '1.14'), +] + +buildopts = "HTSSRC=systemwide" + +files_to_copy = [ + (['angsd', 'misc/supersim', 'misc/thetaStat', 'misc/realSFS', 'misc/msToGlf', + 'misc/smartCount', 'misc/printIcounts', 'misc/contamination', 'misc/splitgl', + 'misc/NGSadmix', 'misc/contamination2', 'misc/haploToPlink', 'misc/ngsPSMC', + 'misc/ibs'], 'bin'), + 'doc', +] + +sanity_check_paths = { + 'files': ['bin/angsd'], + 'dirs': ['doc'], +} + +sanity_check_commands = ["angsd --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/a/archspec/archspec-0.2.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/a/archspec/archspec-0.2.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..8e514adf7c0 --- /dev/null +++ b/easybuild/easyconfigs/a/archspec/archspec-0.2.0-GCCcore-12.2.0.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'archspec' +version = '0.2.0' + +homepage = 'https://github.com/archspec/archspec' +description = "A library for detecting, labeling, and reasoning about microarchitectures" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['6aaba5ebdb5c3633c400d8c221a6a18716da0c64b367a8509f4217b22e91a5f5'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('Python', '3.10.8')] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +sanity_check_commands = ["python -c 'from archspec.cpu import host; print(host())'"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/a/arpack-ng/arpack-ng-3.8.0-foss-2022b.eb b/easybuild/easyconfigs/a/arpack-ng/arpack-ng-3.8.0-foss-2022b.eb new file mode 100644 index 00000000000..2cfbadb05b1 --- /dev/null +++ b/easybuild/easyconfigs/a/arpack-ng/arpack-ng-3.8.0-foss-2022b.eb @@ -0,0 +1,35 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'ConfigureMake' + +name = 'arpack-ng' +version = '3.8.0' + +homepage = 'https://github.com/opencollab/arpack-ng' +description = """ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'pic': True, 'usempi': True} + +github_account = 'opencollab' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['ada5aeb3878874383307239c9235b716a8a170c6d096a6625bfd529844df003d'] + +builddependencies = [ + ('Autotools', '20220317'), + ('pkgconf', '1.9.3'), + ('Eigen', '3.4.0') +] + +preconfigopts = "sh bootstrap && " +configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +sanity_check_paths = { + 'files': ['lib64/libarpack.la', 'lib64/libarpack.%s' % SHLIB_EXT, + 'lib64/libparpack.la', 'lib64/libparpack.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/a/astro-tulips/astro-tulips-1.0.1-foss-2022a.eb b/easybuild/easyconfigs/a/astro-tulips/astro-tulips-1.0.1-foss-2022a.eb new file mode 100644 index 00000000000..9f7a5720721 --- /dev/null +++ b/easybuild/easyconfigs/a/astro-tulips/astro-tulips-1.0.1-foss-2022a.eb @@ -0,0 +1,55 @@ +easyblock = 'PythonBundle' + +name = 'astro-tulips' +version = '1.0.1' + +homepage = 'https://astro-tulips.readthedocs.io/en/latest/installation.html' +description = """tulips creates diagrams of the structure and evolution of stars. +It creates plots and movies based on output from the MESA stellar evolution code""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('matplotlib', '3.5.2'), + ('SciPy-bundle', '2022.05'), + ('tqdm', '4.64.0'), + ('astropy', '5.1.1'), + ('IPython', '8.5.0'), + ('FFmpeg', '4.4.2'), +] + +exts_list = [ + ('mesaPlot', '1.1.0', { + 'modulename': 'mesaPlot', + 'checksums': ['25939830eb94ba192e8927175fa9524ed56645e596c96532c844c951cc4d6153'], + }), + ('colorspacious', '1.1.2', { + 'checksums': ['5e9072e8cdca889dac445c35c9362a22ccf758e97b00b79ff0d5a7ba3e11b618'], + }), + ('e13tools', '0.9.6', { + 'checksums': ['1c6eab60825a644e4a47f65dc692c0474552c5f0180f2d5a7fc5730e2954d0f5'], + }), + ('cmasher', '1.6.3', { + 'checksums': ['242e206e58ad6115ff0a5a5405a1ddae80efd1cb03a06dc23db44e710e7c9f23'], + }), + ('widgetsnbextension', '4.0.1', { + 'checksums': ['bfa01945156f2bfd9a386bfc51b54ec5bfa26006d26bb75e5351e226f870fafb'], + }), + ('ipywidgets', '8.0.4', { + 'checksums': ['c0005a77a47d77889cafed892b58e33b4a2a96712154404c6548ec22272811ea'], + }), + ('imageio-ffmpeg', '0.4.8', { + 'checksums': ['fdaa05ad10fe070b7fa8e5f615cb0d28f3b9b791d00af6d2a11e694158d10aa9'], + }), + (name, version, { + 'modulename': 'tulips', + 'sources': ['astro_tulips-%(version)s-py3-none-any.whl'], + 'checksums': ['c13ec2a3048b51f108b9470cd7c3f73d0bc9f908b46492ad07115903b6fc1945'], + }), +] + +use_pip = True +sanity_pip_check = True + +moduleclass = 'astro' diff --git a/easybuild/easyconfigs/b/BA3-SNPS-autotune/BA3-SNPS-autotune-2.1.2-GCC-11.3.0.eb b/easybuild/easyconfigs/b/BA3-SNPS-autotune/BA3-SNPS-autotune-2.1.2-GCC-11.3.0.eb new file mode 100644 index 00000000000..084df03eca7 --- /dev/null +++ b/easybuild/easyconfigs/b/BA3-SNPS-autotune/BA3-SNPS-autotune-2.1.2-GCC-11.3.0.eb @@ -0,0 +1,31 @@ +easyblock = 'Tarball' + +name = 'BA3-SNPS-autotune' +version = '2.1.2' + +homepage = 'https://github.com/stevemussmann/BA3-SNPS-autotune' +description = """This program will automatically tune mixing parameters for BA3-SNPs by implementing +a binary search algorithm and conducting short exploratory runs of BA3-SNPS. +""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/stevemussmann/BA3-SNPS-autotune/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['c0d9f80c5f08aa37724f86a847fed551c63dcd8bd318709970e1808d540d900e'] + +dependencies = [ + ('BayesAss3-SNPs', '1.1'), + ('Python', '3.10.4'), +] + +sanity_check_paths = { + 'files': ['BA3-SNPS-autotune.py'], + 'dirs': [''], +} + +sanity_check_commands = ['BA3-SNPS-autotune.py -h'] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BCFtools/BCFtools-1.17-GCC-12.2.0.eb b/easybuild/easyconfigs/b/BCFtools/BCFtools-1.17-GCC-12.2.0.eb new file mode 100644 index 00000000000..d428e6f6f1c --- /dev/null +++ b/easybuild/easyconfigs/b/BCFtools/BCFtools-1.17-GCC-12.2.0.eb @@ -0,0 +1,38 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Author: Jonas Demeulemeester +# The Francis Crick Insitute, London, UK + +easyblock = 'ConfigureMake' + +name = 'BCFtools' +version = '1.17' + +homepage = 'https://www.htslib.org/' +description = """Samtools is a suite of programs for interacting with high-throughput sequencing data. + BCFtools - Reading/writing BCF2/VCF/gVCF files and calling/filtering/summarising SNP and short indel sequence + variants""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['01f75d8e701d85b2c759172412009cc04f29b61616ace2fa75116123de4596cc'] + +dependencies = [ + ('zlib', '1.2.12'), + ('HTSlib', '1.17'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.7'), + ('GSL', '2.7'), +] + +configopts = "--with-htslib=$EBROOTHTSLIB --enable-libgsl" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['bcftools', 'plot-vcfstats', 'vcfutils.pl']], + 'dirs': ['libexec/bcftools'] +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BLAT/BLAT-3.7-GCC-11.3.0.eb b/easybuild/easyconfigs/b/BLAT/BLAT-3.7-GCC-11.3.0.eb new file mode 100644 index 00000000000..d63b37e10b1 --- /dev/null +++ b/easybuild/easyconfigs/b/BLAT/BLAT-3.7-GCC-11.3.0.eb @@ -0,0 +1,55 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2012-2013 The Cyprus Institute +# Authors:: Andreas Panteli , Thekla Loizou +# Contributors:: Alex Domingo (Vrije Universiteit Brussel) +# License:: MIT/GPL +# +## + +name = 'BLAT' +version = '3.7' + +homepage = 'https://genome.ucsc.edu/goldenPath/help/blatSpec.html' +description = """BLAT on DNA is designed to quickly find sequences of 95% and +greater similarity of length 25 bases or more.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://genome-test.gi.ucsc.edu/~kent/src/'] +sources = ['%%(namelower)sSrc%s.zip' % ''.join(version.split('.'))] +patches = ['BLAT-%(version)s_mend-tests.patch'] +checksums = [ + {'blatSrc37.zip': '88ee2b272d42ab77687c61d200b11f1d58443951069feb7e10226a2509f84cf2'}, + {'BLAT-3.7_mend-tests.patch': '1f42c7fadf7676a5cc3a2016f70089c3541aa1d53816cf86072682c44cf311a6'}, +] + +# BLAT relies on a bundled old version of HTSlib. We use the bundled library +# because it is statically linked and the newer HTSlib in this toolchain is not +# API compatible with it. +dependencies = [ + ('freetype', '2.12.1'), + ('libiconv', '1.17'), + ('libpng', '1.6.37'), + ('MariaDB', '10.9.3'), + ('OpenSSL', '1.1', '', SYSTEM), + ('util-linux', '2.38'), + ('zlib', '1.2.12'), +] + +pretestopts = 'PATH="%(builddir)s/blatSrc/bin:$PATH"' +runtest = 'test' + +_blat_bins = ["blat", "faToNib", "faToTwoBit", "gfClient", "gfServer", "nibFrag", "pslPretty", + "pslReps", "pslSort", "twoBitInfo", "twoBitToFa"] + +files_to_copy = [(["bin/%s" % x for x in _blat_bins] + ["webBlat/webBlat"], 'bin')] + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in _blat_bins + ["webBlat"]], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BLAT/BLAT-3.7_mend-tests.patch b/easybuild/easyconfigs/b/BLAT/BLAT-3.7_mend-tests.patch new file mode 100644 index 00000000000..fccf9a92551 --- /dev/null +++ b/easybuild/easyconfigs/b/BLAT/BLAT-3.7_mend-tests.patch @@ -0,0 +1,48 @@ +Create suite of test in main makefile. +Remove tests relying on pslCheck which is distributed elsewhere. +Fix executable paths in the tests. +author: Alex Domingo (Vrije Universiteit Brussel) +diff -Nru blatSrc.orig/blat/test/makefile blatSrc/blat/test/makefile +--- blatSrc.orig/blat/test/makefile 2021-07-07 01:07:21.000000000 +0200 ++++ blatSrc/blat/test/makefile 2023-02-22 16:08:08.870093000 +0100 +@@ -1,8 +1,6 @@ + all: tThrowback tIntronMax + + tThrowback: +- blat -verbose=0 throwback/target1.fa throwback/query1.fa throwback/test.psl +- pslCheck -verbose=0 throwback/test.psl + blat -verbose=0 v29skips/ex1_database.fa v29skips/ex1_query.fa v29skips/ex1.psl + diff v29skips/ex1_reference.psl v29skips/ex1.psl + blat -verbose=0 v29skips/ex2_database.fa v29skips/ex2_query.fa v29skips/ex2.psl +diff -Nru blatSrc.orig/gfServer/makefile blatSrc/gfServer/makefile +--- blatSrc.orig/gfServer/makefile 2021-12-29 20:13:24.000000000 +0100 ++++ blatSrc/gfServer/makefile 2023-02-22 16:08:34.347451000 +0100 +@@ -6,10 +6,10 @@ + + test:: + ${MKDIR} tests/output +- ${DESTBINDIR}/${A} direct tests/input/mCrea.mrna tests/input/hCreaGeno.nib \ ++ ${A} direct tests/input/mCrea.mrna tests/input/hCreaGeno.nib \ + tests/input/mCreaGeno.nib > tests/output/testNib.out + diff tests/expected/testNib.out tests/output/testNib.out +- ${DESTBINDIR}/${A} direct tests/input/mCrea.mrna tests/input/creaGeno.2bit \ ++ ${A} direct tests/input/mCrea.mrna tests/input/creaGeno.2bit \ + >tests/output/testTwoBit.out + diff tests/expected/testTwoBit.out tests/output/testTwoBit.out + cd tests && ./testProtNib +diff -Nru blatSrc.orig/makefile blatSrc/makefile +--- blatSrc.orig/makefile 2022-02-01 00:14:03.000000000 +0100 ++++ blatSrc/makefile 2023-02-22 16:22:15.992962000 +0100 +@@ -15,5 +15,12 @@ + cd utils/twoBitInfo && $(MAKE) + cd webBlat && $(MAKE) + ++test:: ++ cd blat && ${MAKE} test ++ cd gfServer && ${MAKE} test ++ cd utils/faToTwoBit && ${MAKE} test ++ cd utils/twoBitInfo && ${MAKE} test ++ cd utils/twoBitToFa && ${MAKE} test ++ + clean: + rm -f */*.o */*/*.o lib/*/*.a diff --git a/easybuild/easyconfigs/b/BRAKER/BRAKER-2.1.6-foss-2022a.eb b/easybuild/easyconfigs/b/BRAKER/BRAKER-2.1.6-foss-2022a.eb new file mode 100644 index 00000000000..1e4df1d9635 --- /dev/null +++ b/easybuild/easyconfigs/b/BRAKER/BRAKER-2.1.6-foss-2022a.eb @@ -0,0 +1,41 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'Tarball' + +name = 'BRAKER' +version = '2.1.6' + +homepage = 'https://github.com/Gaius-Augustus/BRAKER' +description = """BRAKER is a pipeline for fully automated prediction of protein coding genes with GeneMark-ES/ET + and AUGUSTUS in novel eukaryotic genomes.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/Gaius-Augustus/BRAKER/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['eef3c4037364472988a010322cbd79b5171158f9c016f4383809adade4866c06'] + +dependencies = [ + ('Perl', '5.34.1'), + ('AUGUSTUS', '3.5.0'), + ('GeneMark-ET', '4.71'), + ('BamTools', '2.5.2'), + ('SAMtools', '1.16.1'), + ('GenomeThreader', '1.7.3', '-Linux_x86_64-64bit', SYSTEM), + ('spaln', '2.4.13f'), + ('Exonerate', '2.4.0'), + ('BLAST+', '2.13.0'), + ('Biopython', '1.79'), +] + +fix_perl_shebang_for = ['scripts/*.pl'] + +sanity_check_paths = { + 'files': ['scripts/align2hints.pl', 'scripts/braker.pl', 'scripts/findGenesInIntrons.pl', 'scripts/startAlign.pl'], + 'dirs': ['docs', 'example'], +} + +sanity_check_commands = ["braker.pl --help"] + +modextrapaths = {'PATH': 'scripts'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BUSCO/BUSCO-5.4.5-foss-2022a.eb b/easybuild/easyconfigs/b/BUSCO/BUSCO-5.4.5-foss-2022a.eb new file mode 100644 index 00000000000..bc57db4e6b6 --- /dev/null +++ b/easybuild/easyconfigs/b/BUSCO/BUSCO-5.4.5-foss-2022a.eb @@ -0,0 +1,56 @@ +# Updated by: Pavel Grochal (INUITS) +# Updated by: Sebastien Moretti (SIB) + +easyblock = 'PythonPackage' + +name = 'BUSCO' +version = '5.4.5' + +homepage = 'https://busco.ezlab.org/' +description = "BUSCO: assessing genome assembly and annotation completeness with single-copy orthologs" +# software_license = 'LicenseMIT' + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://gitlab.com/ezlab/%(namelower)s/-/archive/%(version)s'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['3a852d3cb0ad4132af226279d1712b327a6638697fdf31df66cd6c8dda2417f7'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # for pandas + ('R', '4.2.1'), # for R and ggplot2 + ('Biopython', '1.79'), + ('BLAST+', '2.13.0'), + ('HMMER', '3.3.2'), + ('prodigal', '2.6.3'), + ('AUGUSTUS', '3.5.0'), + ('SEPP', '4.5.1'), + ('MetaEuk', '6'), + ('BBMap', '39.01'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +postinstallcmds = [ + 'mkdir -p %(installdir)s/bin %(installdir)s/doc', + 'cp %(builddir)s/%(namelower)s-%(version)s/scripts/* %(installdir)s/bin', + 'cp %(builddir)s/%(namelower)s-%(version)s/LICENSE %(installdir)s/doc', + 'cp -r %(builddir)s/%(namelower)s-%(version)s/test_data %(installdir)s', + 'cp -r %(builddir)s/%(namelower)s-%(version)s/config %(installdir)s', +] + +sanity_check_paths = { + 'files': ['bin/busco', 'bin/generate_plot.py'], + 'dirs': ['test_data', 'lib/python%(pyshortver)s/site-packages/busco'] +} + +sanity_check_commands = [ + "busco --help", + "busco -i %(installdir)s/test_data/bacteria/genome.fna --cpu %(parallel)s --mode geno --out test_bacteria.out", + "busco -i %(installdir)s/test_data/eukaryota/genome.fna --cpu %(parallel)s --mode geno --out test_eukaryota.out", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BayesAss3-SNPs/BayesAss3-SNPs-1.1-GCC-11.3.0.eb b/easybuild/easyconfigs/b/BayesAss3-SNPs/BayesAss3-SNPs-1.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..31f80ed92fc --- /dev/null +++ b/easybuild/easyconfigs/b/BayesAss3-SNPs/BayesAss3-SNPs-1.1-GCC-11.3.0.eb @@ -0,0 +1,32 @@ +easyblock = 'MakeCp' + +name = 'BayesAss3-SNPs' +version = '1.1' + +homepage = 'https://github.com/stevemussmann/BayesAss3-SNPs' +description = """ +Modification of BayesAss 3.0.4 to allow handling of large SNP datasets generated via methods such as RADseq protocols. +""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +source_urls = ['https://github.com/stevemussmann/BayesAss3-SNPs/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['7b983796402ce055504b73b96df09a317e6af6fac98766ff6adeb374b800c139'] + +dependencies = [ + ('GSL', '2.7'), + ('Boost', '1.79.0'), +] + +files_to_copy = [ + (['BA3-SNPS'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/BA3-SNPS'], + 'dirs': [''], +} + +sanity_check_commands = ['BA3-SNPS --help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/Beast/Beast-2.7.3-GCC-11.3.0.eb b/easybuild/easyconfigs/b/Beast/Beast-2.7.3-GCC-11.3.0.eb new file mode 100644 index 00000000000..b2242c074cf --- /dev/null +++ b/easybuild/easyconfigs/b/Beast/Beast-2.7.3-GCC-11.3.0.eb @@ -0,0 +1,38 @@ +easyblock = 'Tarball' + +name = 'Beast' +version = '2.7.3' + +homepage = 'https://beast2.org' +description = """ BEAST is a cross-platform program for Bayesian MCMC analysis of molecular + sequences. It is entirely orientated towards rooted, time-measured phylogenies inferred using + strict or relaxed molecular clock models. It can be used as a method of reconstructing phylogenies + but is also a framework for testing evolutionary hypotheses without conditioning on a single + tree topology. BEAST uses MCMC to average over tree space, so that each tree is weighted + proportional to its posterior probability. """ + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +_archs = {'x86_64': 'x86', 'aarch64': 'aarch64'} + +source_urls = ['https://github.com/CompEvol/beast2/releases/download/v%(version)s/'] +sources = ['BEAST.v%%(version)s.Linux.%s.tgz' % _archs[ARCH]] +checksums = [{ + 'BEAST.v%(version)s.Linux.x86.tgz': '234af8572e827c1c856f0e1ad46e61fa3b3b875c6b5d246f67839ec7c1bf40b5', + 'BEAST.v%(version)s.Linux.aarch64.tgz': '7353703f178b2f0e440ca31cd93f136a9fe65708cd8a621a8045fc63ca538f22', +}] + +dependencies = [ + ('Java', '11', '', SYSTEM), + # this is not mandatory but beagle-lib is recommended by developers + ('beagle-lib', '4.0.0'), +] + +sanity_check_paths = { + 'files': ['bin/beast'], + 'dirs': [] +} + +sanity_check_commands = ["beast -help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/BeautifulSoup/BeautifulSoup-4.11.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/b/BeautifulSoup/BeautifulSoup-4.11.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..33dedbbcb7d --- /dev/null +++ b/easybuild/easyconfigs/b/BeautifulSoup/BeautifulSoup-4.11.1-GCCcore-12.2.0.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonBundle' + +name = 'BeautifulSoup' +version = '4.11.1' + +homepage = 'https://www.crummy.com/software/BeautifulSoup' +description = "Beautiful Soup is a Python library designed for quick turnaround projects like screen-scraping." + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [ + ('binutils', '2.39') +] + +dependencies = [ + ('Python', '3.10.8'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('hatchling', '1.12.2', { + 'checksums': ['8a6d719d96653a0f3901072b12710c9c3cc934f9061b443775c6789b45333495'], + }), + ('soupsieve', '2.3.2.post1', { + 'checksums': ['fc53893b3da2c33de295667a0e19f078c14bf86544af307354de5fcf12a3f30d'], + }), + (name, version, { + 'modulename': 'bs4', + 'source_tmpl': 'beautifulsoup4-%(version)s.tar.gz', + 'source_urls': ['https://pypi.python.org/packages/source/b/beautifulsoup4'], + 'checksums': ['ad9aa55b65ef2808eb405f46cf74df7fcb7044d5cbc26487f96eb2ef2e436693'], + }), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/b/Bio-SearchIO-hmmer/Bio-SearchIO-hmmer-1.7.3-GCC-11.2.0.eb b/easybuild/easyconfigs/b/Bio-SearchIO-hmmer/Bio-SearchIO-hmmer-1.7.3-GCC-11.2.0.eb new file mode 100755 index 00000000000..89b75450d94 --- /dev/null +++ b/easybuild/easyconfigs/b/Bio-SearchIO-hmmer/Bio-SearchIO-hmmer-1.7.3-GCC-11.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'PerlModule' + +name = 'Bio-SearchIO-hmmer' +version = '1.7.3' + +homepage = 'https://metacpan.org/pod/Bio::SearchIO::hmmer3' +description = """Code to parse output from hmmsearch, hmmscan, phmmer and nhmmer, compatible +with both version 2 and version 3 of the HMMER package from http://hmmer.org.""" + +toolchain = {'name': 'GCC', 'version': '11.2.0'} + +source_urls = ['https://cpan.metacpan.org/authors/id/C/CJ/CJFIELDS/'] +sources = [SOURCE_TAR_GZ] +checksums = ['686152f8ce7c611d27ee35ac002ecc309f6270e289a482993796a23bb5388246'] + +dependencies = [ + ('Perl', '5.34.0'), + ('BioPerl', '1.7.8'), +] + +options = {'modulename': 'Bio::SearchIO::hmmer3'} + +sanity_check_paths = { + 'files': ['bin/bp_%s.pl' % x for x in ['hmmer_to_table', 'parse_hmmsearch']], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/Biopython/Biopython-1.81-foss-2022b.eb b/easybuild/easyconfigs/b/Biopython/Biopython-1.81-foss-2022b.eb new file mode 100644 index 00000000000..f8464fcb939 --- /dev/null +++ b/easybuild/easyconfigs/b/Biopython/Biopython-1.81-foss-2022b.eb @@ -0,0 +1,45 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonPackage' + +name = 'Biopython' +version = '1.81' + +homepage = 'https://www.biopython.org' +description = """Biopython is a set of freely available tools for biological + computation written in Python by an international team of developers. It is + a distributed collaborative effort to develop Python libraries and + applications which address the needs of current and future work in + bioinformatics. """ + +toolchain = {'name': 'foss', 'version': '2022b'} + +source_urls = ['https://biopython.org/DIST'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['2cf38112b6d8415ad39d6a611988cd11fb5f33eb09346666a87263beba9614e0'] + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +# Run only tests that don't require internet connection +runtest = 'python setup.py test --offline' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages/Bio', + 'lib/python%(pyshortver)s/site-packages/BioSQL'] +} + +# extra check to ensure numpy dependency is available +sanity_check_commands = ["python -c 'import Bio.MarkovModel'"] + +options = {'modulename': 'Bio'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/Blender/Blender-3.4.1-linux-x86_64-CUDA-11.7.0.eb b/easybuild/easyconfigs/b/Blender/Blender-3.4.1-linux-x86_64-CUDA-11.7.0.eb new file mode 100644 index 00000000000..c0149a3b2ea --- /dev/null +++ b/easybuild/easyconfigs/b/Blender/Blender-3.4.1-linux-x86_64-CUDA-11.7.0.eb @@ -0,0 +1,29 @@ +easyblock = 'PackedBinary' + +name = 'Blender' +version = '3.4.1' +versionsuffix = '-linux-x86_64-CUDA-%(cudaver)s' + +homepage = 'https://www.blender.org/' +description = """Blender is the free and open source 3D creation suite. It supports + the entirety of the 3D pipeline-modeling, rigging, animation, simulation, rendering, + compositing and motion tracking, even video editing and game creation.""" + +toolchain = SYSTEM + +source_urls = ['https://ftp.nluug.nl/pub/graphics/blender/release/Blender%(version_major_minor)s/'] +sources = ['blender-%(version)s-linux-x64.tar.xz'] +checksums = ['1497f83f93e9bbbde745422c795ed10fe15f92f5622b4421768f149fbe776981'] + +dependencies = [ + ('CUDA', '11.7.0') +] + +sanity_check_paths = { + 'files': ['blender', 'blender-softwaregl'], + 'dirs': ['%(version_major_minor)s'], +} + +sanity_check_commands = ["blender --help"] + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/b/Blitz++/Blitz++-1.0.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/b/Blitz++/Blitz++-1.0.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..a43fedf0271 --- /dev/null +++ b/easybuild/easyconfigs/b/Blitz++/Blitz++-1.0.2-GCCcore-12.2.0.eb @@ -0,0 +1,36 @@ +easyblock = 'CMakeMake' + +name = 'Blitz++' +version = '1.0.2' + +homepage = 'https://github.com/blitzpp/blitz' + +description = """ + Blitz++ is a (LGPLv3+) licensed meta-template library for array manipulation + in C++ with a speed comparable to Fortran implementations, while preserving an + object-oriented interface +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = [('https://github.com/blitzpp/blitz/archive/')] +sources = ['%(version)s.tar.gz'] +patches = ['blitz-%(version)s_pkgconfig.patch'] +checksums = [ + '500db9c3b2617e1f03d0e548977aec10d36811ba1c43bb5ef250c0e3853ae1c2', # 1.0.2.tar.gz + 'd15fb397e75eb009809ecacdd7f2f154ff05e6586895f3b0511d0b53a6e3b9fe', # blitz-1.0.2_pkgconfig.patch +] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3') +] + +sanity_check_paths = { + 'files': ['lib64/libblitz.a', 'lib64/libblitz.%s' % SHLIB_EXT], + 'dirs': ['include/blitz/array', 'include/blitz/meta', + 'include/random', 'lib64/pkgconfig'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022a.eb b/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022a.eb new file mode 100644 index 00000000000..f1e3f55e80b --- /dev/null +++ b/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022a.eb @@ -0,0 +1,53 @@ +easyblock = 'MakeCp' + +name = 'Block' +version = '1.5.3-20200525' +_commit = 'f95317b08043b7c531289576d59ad74a6d920741' + +homepage = 'https://sanshar.github.io/Block/' +description = """Block implements the density matrix renormalization group (DMRG) algorithm for +quantum chemistry.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'cstd': 'c++11', 'pic': True} + +# Version 1.5 is a major rewrite of Block that was named at some point StackBlock +# sources are available in sanshar/StackBlock +# sources at sanshar/Block@b0e3671aad and pyscf/Block@db27636b76 correspond to version 1.1.1 +source_urls = ['https://github.com/sanshar/StackBlock/archive'] +sources = [{'download_filename': '%s.tar.gz' % _commit, 'filename': '%(version)s.tar.gz'}] +patches = [ + 'Block-1.5.3_use-eb-environment.patch', + 'Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch', +] +checksums = [ + {'1.5.3-20200525.tar.gz': '8d793c5e460d7747a0adcb06ce4b457c6750cf2d42cead1d060db8b44643c3b1'}, + {'Block-1.5.3_use-eb-environment.patch': '7f3e8a52f28d251441d20dfde1f9cb8cdc0c34216defab61cc6980e540a6cf60'}, + {'Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch': + 'f53f1f88cb7b12ab38d1313f93a9bbd31c745dca1beca7a8d51d00e0ae4e762f'}, +] + +dependencies = [ + ('Boost.MPI', '1.79.0'), +] + +buildopts = [ + # Multi-threaded build (block.spin_adapted-serial) + 'OPENMP="yes" EXECUTABLE="block.spin_adapted-serial"', + # MPI build (block.spin_adapted) + 'USE_MPI="yes"', +] + +files_to_copy = [(['block.spin_adapted*'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/block.spin_adapted', 'bin/block.spin_adapted-serial'], + 'dirs': [], +} + +sanity_check_commands = [ + "block.spin_adapted-serial --version", + "%(mpi_cmd_prefix)s block.spin_adapted --version", +] + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch b/easybuild/easyconfigs/b/Block/Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch new file mode 100644 index 00000000000..f0b74d8ec73 --- /dev/null +++ b/easybuild/easyconfigs/b/Block/Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch @@ -0,0 +1,107 @@ +From ced3681cd8c4fe5e10f84d23973ed0e5ee4e0098 Mon Sep 17 00:00:00 2001 +From: Matthias Degroote +Date: Sat, 13 Mar 2021 15:49:28 +0100 +Subject: [PATCH] Remove old c++ MPI bindings + +--- input.C.orig 2023-01-07 01:14:17.074836000 +0100 ++++ input.C 2023-01-17 14:22:56.060651139 +0100 +@@ -24,7 +24,6 @@ + #include + #ifndef SERIAL + #include +-#include "mpi.h" + #endif + #include + #include "fiedler.h" +@@ -1862,7 +1861,7 @@ + } + #ifndef SERIAL + //wait for all procs to zero out the memory +- MPI::COMM_WORLD.Barrier(); ++ world.barrier(); + #endif + v1.set_data() = static_cast(region.get_address()) + (oneIntegralMem+twoIntegralMem)*integralIndex; + v2.set_data() = static_cast(region.get_address()) + oneIntegralMem + (oneIntegralMem+twoIntegralMem)*integralIndex; +@@ -1930,16 +1929,16 @@ + } + + #ifndef SERIAL +- MPI::COMM_WORLD.Barrier(); ++ world.barrier(); + long intdim = oneIntegralMem+twoIntegralMem; + long maxint = 26843540; //mpi cannot transfer more than these number of doubles + long maxIter = intdim/maxint; + for (int i=0; i(region.get_address()) + intdim*integralIndex; + vcc.set_data() = static_cast(region.get_address()) + oneIntegralMem + intdim*integralIndex; +@@ -2302,15 +2301,15 @@ + dumpFile.close(); + } + #ifndef SERIAL +- MPI::COMM_WORLD.Barrier(); ++ world.barrier(); + long maxint = 26843540; //mpi cannot transfer more than these number of doubles + long maxIter = intdim/maxint; + for (int i=0; i(region.get_address()); + v2.set_data() = static_cast(region.get_address()) + oneIntegralMem; + vpt1.set_data() = static_cast(region.get_address()) + oneIntegralMem + twoIntegralMem; +@@ -2692,16 +2691,16 @@ + dumpFile.close(); + } + #ifndef SERIAL +- MPI::COMM_WORLD.Barrier(); ++ world.barrier(); + long intdim = oneIntegralMem+twoIntegralMem+PerturboneIntegralMem; + long maxint = 26843540; //mpi cannot transfer more than these number of doubles + long maxIter = intdim/maxint; + for (int i=0; i= 1.56.0 + USE_BOOST56 = yes +@@ -35,7 +35,7 @@ + + #LAPACKBLAS = -lblas -llapack + #LAPACKBLAS = /usr/lib/liblapack.dylib /usr/lib/libblas.dylib +-LAPACKBLAS = ++LAPACKBLAS = ${LIBBLAS} + + # set if we will use MPI or OpenMP + USE_MPI = no +@@ -108,12 +108,12 @@ + MOLCAS_BLOCK= -DMOLCAS -fPIC + endif + +-FLAGS = -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \ ++FLAGS = $(CPPFLAGS) -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \ + -I$(HOME)/modules/generate_blocks/ -I$(HOME)/modules/onepdm -I$(HOME)/modules/twopdm/ \ + -I$(HOME)/modules/npdm -I$(HOME)/modules/two_index_ops -I$(HOME)/modules/three_index_ops -I$(HOME)/modules/four_index_ops -std=c++0x \ + -I$(HOME)/modules/ResponseTheory -I$(HOME)/modules/nevpt2 -I$(HOME)/molcas -I$(HOME)/modules/mps_nevpt + +-LIBS += -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS) $(MALLOC) ++LIBS := $(LDFLAGS) -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS) $(MALLOC) $(LIBS) -lrt + MPI_OPT = -DSERIAL + + +@@ -127,7 +127,7 @@ + #endif + endif + # Intel compiler +- OPT = -DNDEBUG -O2 -g -funroll-loops #-ipo ++ OPT = -DNDEBUG $(OPTFLAGS) -g -funroll-loops + # OPT = -g + # # Useful option to define a newer g++ binary if the default g++ is too old + # OPT += -gxx-name=g++-4.7 +--- newmat10/makefile.orig 2023-01-06 15:20:52.879226000 +0100 ++++ newmat10/makefile 2023-01-06 15:20:30.392463000 +0100 +@@ -1,6 +1,6 @@ + #CXX = g++ + $(info $(CXX)) +-CXXFLAGS = -fPIC -O2 -Wall ++#CXXFLAGS = -fPIC -O2 -Wall + + DIFF = ./sdiff + PRE = ./ diff --git a/easybuild/easyconfigs/b/Blosc2/Blosc2-2.6.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/b/Blosc2/Blosc2-2.6.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..1a7d1da3a1f --- /dev/null +++ b/easybuild/easyconfigs/b/Blosc2/Blosc2-2.6.1-GCCcore-11.3.0.eb @@ -0,0 +1,31 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +# Update: Thomas Hoffmann (EMBL) +easyblock = 'CMakeMake' + +name = 'Blosc2' +version = '2.6.1' + +homepage = 'https://www.blosc.org/' + +description = "Blosc, an extremely fast, multi-threaded, meta-compressor library" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True, 'cstd': 'c++11'} + +source_urls = ['https://github.com/Blosc/c-blosc2/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['514a793368093893c1a7cae030f7e31faca7f86465ae69dd576f256d8bf28c08'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), +] + +sanity_check_paths = { + 'files': ['include/blosc2/blosc2-export.h', 'include/blosc2.h', 'lib/libblosc2.a', + 'lib/libblosc2.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.77.0-gompi-2021b.eb b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.77.0-gompi-2021b.eb index f0d6e24166d..2fa8d8ff409 100644 --- a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.77.0-gompi-2021b.eb +++ b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.77.0-gompi-2021b.eb @@ -17,6 +17,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.5.0'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.79.0-gompi-2022a.eb b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.79.0-gompi-2022a.eb index be6c179e528..e61836c53ca 100644 --- a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.79.0-gompi-2022a.eb +++ b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.79.0-gompi-2022a.eb @@ -17,6 +17,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.12'), ('XZ', '5.2.5'), + ('zstd', '1.5.2'), ('ICU', '71.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompi-2019b.eb b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompi-2019b.eb index 0e42ee3c93c..ea3d9b2c2f8 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompi-2019b.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompi-2019b.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.4'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompic-2019b.eb b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompic-2019b.eb index c3a465db37d..0a826bb61c0 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompic-2019b.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-gompic-2019b.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.4'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpi-2019b.eb b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpi-2019b.eb index 829709da75d..6656fe44330 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpi-2019b.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpi-2019b.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.4'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpic-2019b.eb b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpic-2019b.eb index 2f606156bee..e4f116e2eba 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpic-2019b.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.71.0-iimpic-2019b.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.4'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-GCCcore-9.3.0-no_mpi.eb b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-GCCcore-9.3.0-no_mpi.eb index ca8c49aeb58..45778ac6ca9 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-GCCcore-9.3.0-no_mpi.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-GCCcore-9.3.0-no_mpi.eb @@ -20,6 +20,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompi-2020a.eb b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompi-2020a.eb index ea0b3c88eda..0012f4d504f 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompi-2020a.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompi-2020a.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompic-2020a.eb b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompic-2020a.eb index 5905bdfc176..0f379b65307 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompic-2020a.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-gompic-2020a.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-iimpi-2020a.eb b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-iimpi-2020a.eb index e5ee2e1c469..410be76a6b4 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.72.0-iimpi-2020a.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.72.0-iimpi-2020a.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.4'), ] configopts = '--without-libraries=python' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.74.0-GCC-10.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.74.0-GCC-10.2.0.eb index faa5a1229d3..963017ac246 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.74.0-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.74.0-GCC-10.2.0.eb @@ -23,6 +23,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.5'), ] configopts = '--without-libraries=python,mpi' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.74.0-iccifort-2020.4.304.eb b/easybuild/easyconfigs/b/Boost/Boost-1.74.0-iccifort-2020.4.304.eb index ab084d66fba..8a46e2591dd 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.74.0-iccifort-2020.4.304.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.74.0-iccifort-2020.4.304.eb @@ -21,6 +21,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.5'), ] configopts = '--without-libraries=python,mpi' diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.75.0-GCC-11.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.75.0-GCC-11.2.0.eb index 053aaaf0ac9..4494d81ed62 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.75.0-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.75.0-GCC-11.2.0.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.5.0'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.76.0-GCC-10.3.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.76.0-GCC-10.3.0.eb index a6d9755bb2d..07ba538803e 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.76.0-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.76.0-GCC-10.3.0.eb @@ -18,6 +18,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.9'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.76.0-intel-compilers-2021.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.76.0-intel-compilers-2021.2.0.eb index 4cb0ac3840c..9e11543a138 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.76.0-intel-compilers-2021.2.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.76.0-intel-compilers-2021.2.0.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.4.9'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.77.0-GCC-11.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.77.0-GCC-11.2.0.eb index 2b47c2abf06..c8d711bec67 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.77.0-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.77.0-GCC-11.2.0.eb @@ -18,6 +18,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.5.0'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0.eb index 4872fadfc48..f0fce1ec0af 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0.eb @@ -15,6 +15,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.5.0'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.2.0.eb index 1574a8a3dc2..dd76c017037 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.2.0.eb @@ -20,6 +20,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.11'), ('XZ', '5.2.5'), + ('zstd', '1.5.0'), ('ICU', '69.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.3.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.3.0.eb index b412f13fe87..bbec421a195 100644 --- a/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.3.0.eb +++ b/easybuild/easyconfigs/b/Boost/Boost-1.79.0-GCC-11.3.0.eb @@ -18,6 +18,7 @@ dependencies = [ ('bzip2', '1.0.8'), ('zlib', '1.2.12'), ('XZ', '5.2.5'), + ('zstd', '1.5.2'), ('ICU', '71.1'), ] diff --git a/easybuild/easyconfigs/b/Boost/Boost-1.81.0-GCC-12.2.0.eb b/easybuild/easyconfigs/b/Boost/Boost-1.81.0-GCC-12.2.0.eb new file mode 100644 index 00000000000..1ffc4b4cfac --- /dev/null +++ b/easybuild/easyconfigs/b/Boost/Boost-1.81.0-GCC-12.2.0.eb @@ -0,0 +1,31 @@ +## +# Authors:: Denis Kristak +## +name = 'Boost' +version = '1.81.0' + +homepage = 'https://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/'] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] +checksums = ['205666dea9f6a7cfed87c7a6dfbeb52a2c1b9de55712c9c1a87735d7181452b6'] + +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.12'), + ('XZ', '5.2.7'), + ('zstd', '1.5.2'), + ('ICU', '72.1'), +] + +configopts = '--without-libraries=python,mpi' + +# disable MPI, build Boost libraries with tagged layout +boost_mpi = False +tagged_layout = True + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/b/Bottleneck/Bottleneck-1.3.6-foss-2022a.eb b/easybuild/easyconfigs/b/Bottleneck/Bottleneck-1.3.6-foss-2022a.eb new file mode 100644 index 00000000000..7acef662de0 --- /dev/null +++ b/easybuild/easyconfigs/b/Bottleneck/Bottleneck-1.3.6-foss-2022a.eb @@ -0,0 +1,25 @@ +easyblock = 'PythonBundle' + +name = 'Bottleneck' +version = '1.3.6' + +homepage = 'https://kwgoodman.github.io/bottleneck-doc' +description = "Fast NumPy array functions written in C" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['bc15e2545d4282d6f2529597df1bd6e4c5f0c44296b3f8425bc835305bd943c9'], + }), +] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/b/Bowtie/Bowtie-1.3.1-GCC-11.3.0.eb b/easybuild/easyconfigs/b/Bowtie/Bowtie-1.3.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..9e06d7508f2 --- /dev/null +++ b/easybuild/easyconfigs/b/Bowtie/Bowtie-1.3.1-GCC-11.3.0.eb @@ -0,0 +1,30 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: Artistic v2.0 +# +# Notes:: +## + +name = 'Bowtie' +version = '1.3.1' + +homepage = 'http://bowtie-bio.sourceforge.net/index.shtml' +description = """Bowtie is an ultrafast, memory-efficient short read aligner. + It aligns short DNA sequences (reads) to the human genome.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True, 'cstd': 'gnu++98'} + +source_urls = ['https://sourceforge.net/projects/bowtie-bio/files/bowtie/%(version)s/'] +sources = ['%(namelower)s-%(version)s-src.zip'] +checksums = ['e23517aa53846ef828172be911750cd05748522117efcbbe5a36f3241fb40761'] + +dependencies = [ + ('tbb', '2021.5.0'), + ('zlib', '1.2.12'), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-10.2.0.eb b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-10.2.0.eb new file mode 100644 index 00000000000..b08a96811d5 --- /dev/null +++ b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-10.2.0.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'Brotli-python' +version = '1.0.9' + +homepage = 'https://github.com/google/brotli' +description = """Brotli is a generic-purpose lossless compression algorithm that compresses data using a combination + of a modern variant of the LZ77 algorithm, Huffman coding and 2nd order context modeling, with a compression ratio + comparable to the best currently available general-purpose compression methods. It is similar in speed with deflate + but offers more dense compression. +The specification of the Brotli Compressed Data Format is defined in RFC 7932.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +source_urls = ['https://pypi.python.org/packages/source/B/Brotli'] +sources = ['Brotli-%(version)s.zip'] +checksums = ['4d1b810aa0ed773f81dceda2cc7b403d01057458730e309856356d4ef4188438'] + +builddependencies = [ + ('binutils', '2.35'), +] + +dependencies = [ + ('Brotli', '1.0.9'), + ('Python', '3.8.6'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'brotli'} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-11.3.0.eb b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..e4531099b13 --- /dev/null +++ b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-11.3.0.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'Brotli-python' +version = '1.0.9' + +homepage = 'https://github.com/google/brotli' +description = """Brotli is a generic-purpose lossless compression algorithm that compresses data using a combination + of a modern variant of the LZ77 algorithm, Huffman coding and 2nd order context modeling, with a compression ratio + comparable to the best currently available general-purpose compression methods. It is similar in speed with deflate + but offers more dense compression. +The specification of the Brotli Compressed Data Format is defined in RFC 7932.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://pypi.python.org/packages/source/B/Brotli'] +sources = ['Brotli-%(version)s.zip'] +checksums = ['4d1b810aa0ed773f81dceda2cc7b403d01057458730e309856356d4ef4188438'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Brotli', '1.0.9'), + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'brotli'} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-12.2.0.eb b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..75f8c2716a7 --- /dev/null +++ b/easybuild/easyconfigs/b/Brotli-python/Brotli-python-1.0.9-GCCcore-12.2.0.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'Brotli-python' +version = '1.0.9' + +homepage = 'https://github.com/google/brotli' +description = """Brotli is a generic-purpose lossless compression algorithm that compresses data using a combination + of a modern variant of the LZ77 algorithm, Huffman coding and 2nd order context modeling, with a compression ratio + comparable to the best currently available general-purpose compression methods. It is similar in speed with deflate + but offers more dense compression. +The specification of the Brotli Compressed Data Format is defined in RFC 7932.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://pypi.python.org/packages/source/B/Brotli'] +sources = ['Brotli-%(version)s.zip'] +checksums = ['4d1b810aa0ed773f81dceda2cc7b403d01057458730e309856356d4ef4188438'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('Brotli', '1.0.9'), + ('Python', '3.10.8'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'brotli'} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..35fa3a03359 --- /dev/null +++ b/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-11.3.0.eb @@ -0,0 +1,50 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +# update: Thomas Hoffmann (EMBL) +easyblock = 'CMakeMake' + +name = 'Brunsli' +version = '0.1' + +homepage = 'https://github.com/google/brunsli/' +description = """Brunsli is a lossless JPEG repacking library.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/google/brunsli/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['62762dc740f9fcc9706449c078f12c2a366416486d2882be50a9f201f99ac0bc'] + +builddependencies = [ + ('CMake', '3.23.1'), + ('binutils', '2.38'), +] + +dependencies = [ + ('Brotli', '1.0.9'), + ('Highway', '1.0.3'), +] + +# skip use of third_party directory, since we provide Brotli via a proper dependency +preconfigopts = "sed -i 's/add_subdirectory(third_party)//g' ../brunsli-%(version)s/CMakeLists.txt && " + +configopts = '-DCMAKE_CXX_FLAGS="$CXXFLAGS -lbrotlienc -lbrotlidec -lbrotlicommon"' + +buildopts = "BROTLI_DIR=$EBROOTBROTLI BROTLI_INCLUDE=$EBROOTBROTLI/include" + +# also install dbrunsli binary and missing libraries +postinstallcmds = [ + "mkdir %(installdir)s/bin", + "cp dbrunsli %(installdir)s/bin/", + "cp libbrunsli*.a %(installdir)s/lib*/", + "cp libbrunsli*.%s %%(installdir)s/lib*/" % SHLIB_EXT, +] + +sanity_check_paths = { + 'files': ['bin/dbrunsli'], + 'dirs': ['include/brunsli', 'lib'], +} + +sanity_check_commands = ['dbrunsli 2>&1 | grep Usage'] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..68552f70d3a --- /dev/null +++ b/easybuild/easyconfigs/b/Brunsli/Brunsli-0.1-GCCcore-12.2.0.eb @@ -0,0 +1,50 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +# update: Thomas Hoffmann (EMBL) +easyblock = 'CMakeMake' + +name = 'Brunsli' +version = '0.1' + +homepage = 'https://github.com/google/brunsli/' +description = """Brunsli is a lossless JPEG repacking library.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/google/brunsli/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['62762dc740f9fcc9706449c078f12c2a366416486d2882be50a9f201f99ac0bc'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('binutils', '2.39'), +] + +dependencies = [ + ('Brotli', '1.0.9'), + ('Highway', '1.0.3'), +] + +# skip use of third_party directory, since we provide Brotli via a proper dependency +preconfigopts = "sed -i 's/add_subdirectory(third_party)//g' ../brunsli-%(version)s/CMakeLists.txt && " + +configopts = '-DCMAKE_CXX_FLAGS="$CXXFLAGS -lbrotlienc -lbrotlidec -lbrotlicommon"' + +buildopts = "BROTLI_DIR=$EBROOTBROTLI BROTLI_INCLUDE=$EBROOTBROTLI/include" + +# also install dbrunsli binary and missing libraries +postinstallcmds = [ + "mkdir %(installdir)s/bin", + "cp dbrunsli %(installdir)s/bin/", + "cp libbrunsli*.a %(installdir)s/lib*/", + "cp libbrunsli*.%s %%(installdir)s/lib*/" % SHLIB_EXT, +] + +sanity_check_paths = { + 'files': ['bin/dbrunsli'], + 'dirs': ['include/brunsli', 'lib'], +} + +sanity_check_commands = ['dbrunsli 2>&1 | grep Usage'] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/b/bcbio-gff/bcbio-gff-0.7.0-foss-2022a.eb b/easybuild/easyconfigs/b/bcbio-gff/bcbio-gff-0.7.0-foss-2022a.eb new file mode 100644 index 00000000000..e0093e9f3e3 --- /dev/null +++ b/easybuild/easyconfigs/b/bcbio-gff/bcbio-gff-0.7.0-foss-2022a.eb @@ -0,0 +1,42 @@ +# Contribution by +# DeepThought, Flinders University +# Updated to v0.6.7 +# R.QIAO + +easyblock = 'PythonPackage' + +name = 'bcbio-gff' +version = '0.7.0' + +homepage = 'https://github.com/chapmanb/bcbb/tree/master/gff' + +description = """ +Read and write Generic Feature Format (GFF) with Biopython integration. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['f7b3922ee274106f8716703f41f05a1795aa9d73e903f4e481995ed8f5f65d2d'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Biopython', '1.79'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +local_bcbiogffroot = 'lib/python%(pyshortver)s/site-packages' +local_targets = ['GFFOutput.py', 'GFFParser.py'] + +sanity_check_paths = { + 'files': [local_bcbiogffroot + '/BCBio/GFF/%s' % x for x in local_targets], + 'dirs': [local_bcbiogffroot], +} + +options = {'modulename': 'BCBio.GFF'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/bcgTree/bcgTree-1.0.10-intel-2018a-Perl-5.26.1.eb b/easybuild/easyconfigs/b/bcgTree/bcgTree-1.0.10-intel-2018a-Perl-5.26.1.eb index 19bf7119f78..b8e54d76b7b 100644 --- a/easybuild/easyconfigs/b/bcgTree/bcgTree-1.0.10-intel-2018a-Perl-5.26.1.eb +++ b/easybuild/easyconfigs/b/bcgTree/bcgTree-1.0.10-intel-2018a-Perl-5.26.1.eb @@ -22,7 +22,7 @@ dependencies = [ ] postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/bcgTree.pl", + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/bcgTree.pl", "chmod a+rx %(installdir)s/bin/bcgTree.pl", ] diff --git a/easybuild/easyconfigs/b/bcgTree/bcgTree-1.1.0-intel-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/b/bcgTree/bcgTree-1.1.0-intel-2018b-Perl-5.28.0.eb index 374d15e26a6..d6e3954f2e6 100644 --- a/easybuild/easyconfigs/b/bcgTree/bcgTree-1.1.0-intel-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/b/bcgTree/bcgTree-1.1.0-intel-2018b-Perl-5.28.0.eb @@ -22,7 +22,7 @@ dependencies = [ ] postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/bcgTree.pl", + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/bcgTree.pl", "chmod a+rx %(installdir)s/bin/bcgTree.pl", ] diff --git a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.2.0.eb b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.2.0.eb index edbae709f1c..b6a06a8326d 100644 --- a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.2.0.eb @@ -40,13 +40,13 @@ start_dir = 'src' # check versions of libxml2 and libxslt from EB local_cmakelists = '%(builddir)s/bcl2fastq/src/CMakeLists.txt' -local_sed_libver = 'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' +local_sed_libver = r'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' preconfigopts = local_sed_libver % {'l': 'LIBXML2', 'f': local_cmakelists} preconfigopts += local_sed_libver % {'l': 'LIBXSLT', 'f': local_cmakelists} # remove hardcoded compilation flags local_cmakecxx = '%(builddir)s/bcl2fastq/src/cmake/cxxConfigure.cmake' -preconfigopts += 'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx +preconfigopts += r'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx configopts = '-DBCL2FASTQ_VERSION:STRING=%(version)s ' configopts += '-DBCL2FASTQ_PREFIX:STRING=%(installdir)s ' diff --git a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.3.0.eb b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.3.0.eb index 8d0eda20f5f..a95f3d01f6b 100644 --- a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-10.3.0.eb @@ -40,13 +40,13 @@ start_dir = 'src' # check versions of libxml2 and libxslt from EB local_cmakelists = '%(builddir)s/bcl2fastq/src/CMakeLists.txt' -local_sed_libver = 'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' +local_sed_libver = r'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' preconfigopts = local_sed_libver % {'l': 'LIBXML2', 'f': local_cmakelists} preconfigopts += local_sed_libver % {'l': 'LIBXSLT', 'f': local_cmakelists} # remove hardcoded compilation flags local_cmakecxx = '%(builddir)s/bcl2fastq/src/cmake/cxxConfigure.cmake' -preconfigopts += 'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx +preconfigopts += r'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx configopts = '-DBCL2FASTQ_VERSION:STRING=%(version)s ' configopts += '-DBCL2FASTQ_PREFIX:STRING=%(installdir)s ' diff --git a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.2.0.eb b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.2.0.eb index 5369e23685c..9ac5461bbb1 100644 --- a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.2.0.eb @@ -40,13 +40,13 @@ start_dir = 'src' # check versions of libxml2 and libxslt from EB local_cmakelists = '%(builddir)s/bcl2fastq/src/CMakeLists.txt' -local_sed_libver = 'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' +local_sed_libver = r'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' preconfigopts = local_sed_libver % {'l': 'LIBXML2', 'f': local_cmakelists} preconfigopts += local_sed_libver % {'l': 'LIBXSLT', 'f': local_cmakelists} # remove hardcoded compilation flags local_cmakecxx = '%(builddir)s/bcl2fastq/src/cmake/cxxConfigure.cmake' -preconfigopts += 'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx +preconfigopts += r'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx configopts = '-DBCL2FASTQ_VERSION:STRING=%(version)s ' configopts += '-DBCL2FASTQ_PREFIX:STRING=%(installdir)s ' diff --git a/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.3.0.eb b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..494b273bc86 --- /dev/null +++ b/easybuild/easyconfigs/b/bcl2fastq2/bcl2fastq2-2.20.0-GCC-11.3.0.eb @@ -0,0 +1,64 @@ +easyblock = 'CMakeMake' + +name = 'bcl2fastq2' +version = '2.20.0' + +homepage = 'https://support.illumina.com/sequencing/sequencing_software/bcl2fastq-conversion-software.html' +description = """bcl2fastq Conversion Software both demultiplexes data and converts BCL files generated by + Illumina sequencing systems to standard FASTQ file formats for downstream analysis.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True, 'cstd': 'c++11'} + +source_urls = ['ftp://webdata2:webdata2@ussd-ftp.illumina.com/downloads/software/bcl2fastq/'] +sources = [{ + 'filename': '%s-v%s-tar.zip' % (name, version.replace('.', '-')), + 'extract_cmd': 'unzip -p %s | tar -xzvf -', # source file is a .zip that contains a .tar.gz +}] +patches = [ + '%(name)s-%(version)s-fix-cmake-target-libs.patch', + # bcl2fastq2 v2.20.0 is not compatible with recent Boost versions, use bundled Boost + '%(name)s-%(version)s-find-boost.patch', +] +checksums = [ + '8dd3044767d044aa4ce46de0de562b111c44e5b8b7348e04e665eb1b4f101fe3', # bcl2fastq2-v2-20-0-tar.zip + '7908c268c213a6cfeafe05afcd5d3b34098241b6ab0a62c11ea47664cd0a63c5', # bcl2fastq2-2.20.0-fix-cmake-target-libs.patch + '8ca9ab8843fd21976781185b0d560f97fa83c26ab7962c339c2206b164d845c1', # bcl2fastq2-2.20.0-find-boost.patch +] + +builddependencies = [ + ('CMake', '3.23.1'), +] + +dependencies = [ + ('libxml2', '2.9.13'), + ('libxslt', '1.1.34'), + ('zlib', '1.2.12'), +] + +start_dir = 'src' + +# check versions of libxml2 and libxslt from EB +local_cmakelists = '%(builddir)s/bcl2fastq/src/CMakeLists.txt' +local_sed_libver = r'sed -i "s/%(l)s_VERSION [0-9\.]*/%(l)s_VERSION $EBVERSION%(l)s/g" %(f)s && ' +preconfigopts = local_sed_libver % {'l': 'LIBXML2', 'f': local_cmakelists} +preconfigopts += local_sed_libver % {'l': 'LIBXSLT', 'f': local_cmakelists} + +# remove hardcoded compilation flags +local_cmakecxx = '%(builddir)s/bcl2fastq/src/cmake/cxxConfigure.cmake' +preconfigopts += r'sed -i "s/-std=[a-z0-9\+]* //g;s/-O. //g" %s && ' % local_cmakecxx + +configopts = '-DBCL2FASTQ_VERSION:STRING=%(version)s ' +configopts += '-DBCL2FASTQ_PREFIX:STRING=%(installdir)s ' +configopts += '-DBCL2FASTQ_SOURCE_DIR:STRING=%(builddir)s/bcl2fastq/src ' +# Make sure CMake doesn't use any system installed Boost versions cmake-config files. +configopts += '-DBoost_NO_BOOST_CMAKE=ON ' + +sanity_check_paths = { + 'files': ['bin/bcl2fastq'], + 'dirs': ['lib'], +} + +sanity_check_commands = ["bcl2fastq --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/b/beagle-lib/beagle-lib-4.0.0-GCC-11.3.0.eb b/easybuild/easyconfigs/b/beagle-lib/beagle-lib-4.0.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..7824fea6434 --- /dev/null +++ b/easybuild/easyconfigs/b/beagle-lib/beagle-lib-4.0.0-GCC-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'CMakeMake' + +name = 'beagle-lib' +version = '4.0.0' + +homepage = 'https://github.com/beagle-dev/beagle-lib' +description = """beagle-lib is a high-performance library that can perform the core calculations at the heart of most + Bayesian and Maximum Likelihood phylogenetics packages.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +github_account = 'beagle-dev' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['d197eeb7fe5879dfbae789c459bcc901cb04d52c9cf5ef14fb07ff7a6b74560b'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('Java', '11', '', SYSTEM), + ('pocl', '1.8'), +] + +sanity_check_paths = { + 'files': ['include/libhmsbeagle-1/libhmsbeagle/%s' % x for x in ['beagle.h', 'platform.h']] + + ['lib/libhmsbeagle%s.%s' % (x, SHLIB_EXT) for x in ['-cpu', '-cpu-sse', '-jni', '']], + 'dirs': [], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/b/bgen-reader/bgen-reader-3.0.2-foss-2018b-Python-3.6.6.eb b/easybuild/easyconfigs/b/bgen-reader/bgen-reader-3.0.2-foss-2018b-Python-3.6.6.eb index 24b89573e3a..073b14d8551 100644 --- a/easybuild/easyconfigs/b/bgen-reader/bgen-reader-3.0.2-foss-2018b-Python-3.6.6.eb +++ b/easybuild/easyconfigs/b/bgen-reader/bgen-reader-3.0.2-foss-2018b-Python-3.6.6.eb @@ -40,7 +40,7 @@ exts_list = [ (name, version, { 'checksums': ['1c0bf5983b14e84b70b3b5465bacdf92cbcf37138be86c9bc10e8960b545a402'], # relax version requirement on dask - 'preinstallopts': "sed -i 's/delayed\]>=1.0.0/delayed]>=0.19.0/g' setup.cfg &&", + 'preinstallopts': r"sed -i 's/delayed\]>=1.0.0/delayed]>=0.19.0/g' setup.cfg &&", }), ] diff --git a/easybuild/easyconfigs/b/bx-python/bx-python-0.9.0-foss-2022a.eb b/easybuild/easyconfigs/b/bx-python/bx-python-0.9.0-foss-2022a.eb new file mode 100644 index 00000000000..39af3108464 --- /dev/null +++ b/easybuild/easyconfigs/b/bx-python/bx-python-0.9.0-foss-2022a.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonBundle' + +name = 'bx-python' +version = '0.9.0' + +homepage = 'https://github.com/bxlab/bx-python' +description = """The bx-python project is a Python library and associated set of scripts to allow for rapid + implementation of genome scale analyses.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('LZO', '2.10'), + ('SciPy-bundle', '2022.05'), +] + +use_pip = True + +exts_list = [ + ('python-lzo', '1.14', { + 'modulename': 'lzo', + 'preinstallopts': "export PREFIX=$EBROOTLZO && ", + 'checksums': ['83cbd8ecaae284735250e31d6c0ecc18ac08763fab2a8c910dc5a6910db6250c'], + }), + (name, version, { + 'modulename': 'bx', + 'checksums': ['fe545c44d2ea74b239d41e9090618aaf6a859d1a1f64b4a21b133cb602dfdb49'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-11.3.0.eb b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..3facff7d263 --- /dev/null +++ b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-11.3.0.eb @@ -0,0 +1,42 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'MakeCp' + +name = 'CD-HIT' +version = '4.8.1' + +homepage = 'https://github.com/weizhongli/cdhit/wiki' +description = """ CD-HIT is a very widely used program for clustering and + comparing protein or nucleotide sequences.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'openmp': True} + +source_urls = ['https://github.com/weizhongli/cdhit/releases/download/V%(version)s/'] +sources = ['%(namelower)s-v%(version)s-2019-0228.tar.gz'] +checksums = ['26172dba3040d1ae5c73ff0ac6c3be8c8e60cc49fc7379e434cdf9cb1e7415de'] + +dependencies = [ + ('Perl', '5.34.1'), + ('zlib', '1.2.12'), +] + +# make sure compilation flags are passed down (e.g. to enable OpenMP) +buildopts = ' CC="$CXX" CCFLAGS="$CPPFLAGS $CXXFLAGS"' + +# put here the list of generated executables when compiling +local_list_of_executables = ['cd-hit', 'cd-hit-est', 'cd-hit-2d', 'cd-hit-est-2d', 'cd-hit-div', 'cd-hit-454'] + +# this is the real EasyBuild line to copy all the executables and perl scripts to "bin" +files_to_copy = [(local_list_of_executables, 'bin'), (['*.pl'], 'bin'), 'README', 'doc', 'license.txt'] + +fix_perl_shebang_for = ['bin/*.pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_list_of_executables], + 'dirs': [], +} + +sanity_check_commands = ["cd-hit -h | grep 'CD-HIT version %(version)s'"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/CDFlib/CDFlib-0.4.9-foss-2022a.eb b/easybuild/easyconfigs/c/CDFlib/CDFlib-0.4.9-foss-2022a.eb new file mode 100644 index 00000000000..dc43f2a891a --- /dev/null +++ b/easybuild/easyconfigs/c/CDFlib/CDFlib-0.4.9-foss-2022a.eb @@ -0,0 +1,29 @@ +easyblock = 'PythonBundle' + +name = 'CDFlib' +version = '0.4.9' + +homepage = 'https://github.com/MAVENSDC/cdflib' +description = """cdflib is a python module to read/write CDF (Common Data Format .cdf) files +without needing to install the CDF NASA library. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('xarray', '2022.6.0'), + ('astropy', '5.1.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('cdflib', version, { + 'checksums': ['665d2ab31fcf7b61dec230fbc390d87e02116993dc434c3112921f967012b963'], + }), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..88f309b6263 --- /dev/null +++ b/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +easyblock = 'ConfigureMake' + +name = 'CFITSIO' +version = '4.2.0' + +homepage = 'https://heasarc.gsfc.nasa.gov/fitsio/' +description = """CFITSIO is a library of C and Fortran subroutines for reading and writing data files in +FITS (Flexible Image Transport System) data format.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://heasarc.gsfc.nasa.gov/FTP/software/fitsio/c/'] +sources = ['%%(namelower)s-%s.tar.gz' % version] +patches = ['CFITSIO-3.48_install_test_data.patch'] +checksums = [ + {'cfitsio-4.2.0.tar.gz': 'eba53d1b3f6e345632bb09a7b752ec7ced3d63ec5153a848380f3880c5d61889'}, + {'CFITSIO-3.48_install_test_data.patch': 'dbf16f857f133468fc1e6a793c6e89fca66d54796593e03606f2722a2a980c0c'}, +] + +builddependencies = [('binutils', '2.38')] + +# curl for HTTPs support +dependencies = [('cURL', '7.83.0')] + +# make would create just static libcfitsio.a. +# Let's create dynamic lib and testprog too. +buildopts = '&& make shared && make testprog' + +sanity_check_paths = { + 'files': ['lib/libcfitsio.a', 'lib/libcfitsio.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +sanity_check_commands = [ + ('cd %(installdir)s/share && testprog'), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..bc70ab6cf40 --- /dev/null +++ b/easybuild/easyconfigs/c/CFITSIO/CFITSIO-4.2.0-GCCcore-12.2.0.eb @@ -0,0 +1,41 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +easyblock = 'ConfigureMake' + +name = 'CFITSIO' +version = '4.2.0' + +homepage = 'https://heasarc.gsfc.nasa.gov/fitsio/' +description = """CFITSIO is a library of C and Fortran subroutines for reading and writing data files in +FITS (Flexible Image Transport System) data format.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://heasarc.gsfc.nasa.gov/FTP/software/fitsio/c/'] +sources = ['%%(namelower)s-%s.tar.gz' % version] +patches = ['CFITSIO-3.48_install_test_data.patch'] +checksums = [ + {'cfitsio-4.2.0.tar.gz': 'eba53d1b3f6e345632bb09a7b752ec7ced3d63ec5153a848380f3880c5d61889'}, + {'CFITSIO-3.48_install_test_data.patch': 'dbf16f857f133468fc1e6a793c6e89fca66d54796593e03606f2722a2a980c0c'}, +] + +builddependencies = [('binutils', '2.39')] + +# curl for HTTPs support +dependencies = [('cURL', '7.86.0')] + +# make would create just static libcfitsio.a. +# Let's create dynamic lib and testprog too. +buildopts = '&& make shared && make testprog' + +sanity_check_paths = { + 'files': ['lib/libcfitsio.a', 'lib/libcfitsio.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +sanity_check_commands = [ + ('cd %(installdir)s/share && testprog'), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-2.7.14.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-2.7.14.eb index a891c0367b1..d033267aef3 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-2.7.14.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-2.7.14.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-3.6.3.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-3.6.3.eb index b4f032df4ee..be3206d85d4 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-3.6.3.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-foss-2017b-Python-3.6.3.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017a-Python-2.7.13.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017a-Python-2.7.13.eb index 7cceb21f898..4d0b14dfd49 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017a-Python-2.7.13.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017a-Python-2.7.13.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-2.7.14.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-2.7.14.eb index 55e0812e853..8ff6898f1ef 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-2.7.14.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-2.7.14.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-3.6.3.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-3.6.3.eb index fa530f73cc2..36172cf0ebf 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-3.6.3.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11-intel-2017b-Python-3.6.3.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-2.7.14.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-2.7.14.eb index 08ece993edb..a55803f816e 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-2.7.14.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-2.7.14.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-3.6.4.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-3.6.4.eb index 4b1ed1907c7..ff0938352bb 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-3.6.4.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018a-Python-3.6.4.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-2.7.15.eb index 8f439a24c42..180cab534a2 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-2.7.15.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-3.6.6.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-3.6.6.eb index 693040076f8..23ab0c1c4c6 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-3.6.6.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-foss-2018b-Python-3.6.6.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-intel-2018a-Python-2.7.14.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-intel-2018a-Python-2.7.14.eb index b0310dabbf2..0e700bf34ec 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-intel-2018a-Python-2.7.14.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.11.1-intel-2018a-Python-2.7.14.eb @@ -28,7 +28,7 @@ builddependencies = [ ('Eigen', '3.3.4', '', SYSTEM), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14-foss-2019a-Python-3.7.2.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14-foss-2019a-Python-3.7.2.eb index 83445a5c0a6..b9c2b1c3ada 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14-foss-2019a-Python-3.7.2.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14-foss-2019a-Python-3.7.2.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.12.3'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14-intel-2019a-Python-3.7.2.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14-intel-2019a-Python-3.7.2.eb index e2824c61604..6aedf7b94d6 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14-intel-2019a-Python-3.7.2.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14-intel-2019a-Python-3.7.2.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.12.3'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-foss-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-foss-2019b-Python-3.7.4.eb index 8258003e2a5..ba65e66905e 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-foss-2019b-Python-3.7.4.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-foss-2019b-Python-3.7.4.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.13.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-intel-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-intel-2019b-Python-3.7.4.eb index b0045e26225..d811e682a82 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-intel-2019b-Python-3.7.4.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.1-intel-2019b-Python-3.7.4.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.13.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2020a-Python-3.8.2.eb index 1401b2793b8..7260e3f71ab 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2020a-Python-3.8.2.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.14.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021a.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021a.eb index ca2489bf1e5..3e47611c348 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021a.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021a.eb @@ -28,7 +28,7 @@ dependencies = [ ('Qt5', '5.15.2'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021b.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021b.eb index b41d2e7d755..21dce7f0d6f 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021b.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-gompi-2021b.eb @@ -28,7 +28,7 @@ dependencies = [ ('Qt5', '5.15.2'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2020a-Python-3.8.2.eb index de7125a9591..7944a1be7fc 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2020a-Python-3.8.2.eb @@ -29,7 +29,7 @@ dependencies = [ ('Qt5', '5.14.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2021a.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2021a.eb index 5c3fd5e8577..8fec1fcd61f 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2021a.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.14.3-iimpi-2021a.eb @@ -28,7 +28,7 @@ dependencies = [ ('Qt5', '5.15.2'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8-foss-2016a-Python-2.7.11.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8-foss-2016a-Python-2.7.11.eb index f4633df3983..adb729af93e 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8-foss-2016a-Python-2.7.11.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8-foss-2016a-Python-2.7.11.eb @@ -22,7 +22,7 @@ dependencies = [ ('libGLU', '9.0.0', '-Mesa-11.2.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8-intel-2016a-Python-2.7.11.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8-intel-2016a-Python-2.7.11.eb index fd4219e2061..a1dd733fbe6 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8-intel-2016a-Python-2.7.11.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8-intel-2016a-Python-2.7.11.eb @@ -22,7 +22,7 @@ dependencies = [ ('libGLU', '9.0.0', '-Mesa-11.2.1'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b-Python-2.7.12.eb index 9bee4db9aa4..a72147769ce 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b-Python-2.7.12.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b-Python-2.7.12.eb @@ -27,7 +27,7 @@ builddependencies = [ ('Eigen', '3.2.9'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b.eb index 44d057e3a24..43bf68bd47e 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-foss-2016b.eb @@ -25,7 +25,7 @@ builddependencies = [ ('Eigen', '3.2.9'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b-Python-2.7.12.eb index 3efaca57eb3..18bb1a2753c 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b-Python-2.7.12.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b-Python-2.7.12.eb @@ -27,7 +27,7 @@ builddependencies = [ ('Eigen', '3.2.9'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b.eb index 406b208a885..f30cfbdd292 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.8.1-intel-2016b.eb @@ -25,7 +25,7 @@ builddependencies = [ ('Eigen', '3.2.9'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2016b-Python-2.7.12.eb index 1e392edbada..6eeda75c0fc 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2016b-Python-2.7.12.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2016b-Python-2.7.12.eb @@ -27,7 +27,7 @@ builddependencies = [ ('Eigen', '3.3.3'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2017a-Python-2.7.13.eb b/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2017a-Python-2.7.13.eb index e83b067d66e..2c827ed9eda 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2017a-Python-2.7.13.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-4.9-intel-2017a-Python-2.7.13.eb @@ -27,7 +27,7 @@ builddependencies = [ ('Eigen', '3.3.3'), ] -configopts = "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts = '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " diff --git a/easybuild/easyconfigs/c/CGAL/CGAL-5.2-gompi-2020b.eb b/easybuild/easyconfigs/c/CGAL/CGAL-5.2-gompi-2020b.eb index 875af6f2dc4..0ee32908a09 100644 --- a/easybuild/easyconfigs/c/CGAL/CGAL-5.2-gompi-2020b.eb +++ b/easybuild/easyconfigs/c/CGAL/CGAL-5.2-gompi-2020b.eb @@ -29,7 +29,7 @@ dependencies = [ ] configopts = "-DCGAL_HEADER_ONLY=OFF " -configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts += '-DOPENGL_INCLUDE_DIR="$EBROOTMESA/include;$EBROOTLIBGLU/include" ' configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON -DWITH_GMPXX=ON" diff --git a/easybuild/easyconfigs/c/CUDA/CUDA-12.1.0.eb b/easybuild/easyconfigs/c/CUDA/CUDA-12.1.0.eb new file mode 100644 index 00000000000..121525aa098 --- /dev/null +++ b/easybuild/easyconfigs/c/CUDA/CUDA-12.1.0.eb @@ -0,0 +1,24 @@ +name = 'CUDA' +version = '12.1.0' +local_nv_version = '530.30.02' + +homepage = 'https://developer.nvidia.com/cuda-toolkit' +description = """CUDA (formerly Compute Unified Device Architecture) is a parallel + computing platform and programming model created by NVIDIA and implemented by the + graphics processing units (GPUs) that they produce. CUDA gives developers access + to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs.""" + +toolchain = SYSTEM + +source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version)s/local_installers/'] +sources = ['cuda_%%(version)s_%s_linux%%(cudaarch)s.run' % local_nv_version] +checksums = [{ + 'cuda_%%(version)s_%s_linux.run' % local_nv_version: + '68699036c12d71adb9ad2799dce2ff070270fab4488b90920b9756ab3f52c41c', + 'cuda_%%(version)s_%s_linux_ppc64le.run' % local_nv_version: + '8d75bd9da953a51062b89b8c752cffcf02b02c85cb461291d354ac2cffb2da48', + 'cuda_%%(version)s_%s_linux_sbsa.run' % local_nv_version: + '1d0dd884f5257c12471dc455dc1a4aee8d620191737c0b2e40f016d8adc9d009' +}] + +moduleclass = 'system' diff --git a/easybuild/easyconfigs/c/CatLearn/CatLearn-0.6.2-intel-2022a.eb b/easybuild/easyconfigs/c/CatLearn/CatLearn-0.6.2-intel-2022a.eb new file mode 100644 index 00000000000..6fb6ada86bb --- /dev/null +++ b/easybuild/easyconfigs/c/CatLearn/CatLearn-0.6.2-intel-2022a.eb @@ -0,0 +1,33 @@ +easyblock = 'PythonBundle' + +name = 'CatLearn' +version = '0.6.2' + +homepage = 'https://catlearn.readthedocs.io' +description = "An environment for atomistic machine learning in Python for applications in catalysis" + +toolchain = {'name': 'intel', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('h5py', '3.7.0'), + ('networkx', '2.8.4'), + ('scikit-learn', '1.1.2'), + ('tqdm', '4.64.0'), + ('ASE', '3.22.1'), + ('GPAW', '22.8.0'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'checksums': ['5af6622e4660f3b5760267fccd9c5da6f1a4a88aad0aacc044067a68f92e2bbd'], + }), +] + +sanity_pip_check = True + +moduleclass = 'ai' diff --git a/easybuild/easyconfigs/c/CatMAP/CatMAP-20220519-foss-2022a.eb b/easybuild/easyconfigs/c/CatMAP/CatMAP-20220519-foss-2022a.eb new file mode 100644 index 00000000000..108a61cb5d6 --- /dev/null +++ b/easybuild/easyconfigs/c/CatMAP/CatMAP-20220519-foss-2022a.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonBundle' + +name = 'CatMAP' +version = '20220519' +local_commit = '092f03a' + +homepage = 'https://catmap.readthedocs.io' +description = """Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used + in catalyst screening.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('tqdm', '4.64.0'), + ('ASE', '3.22.1'), + ('gmpy2', '2.1.2'), + ('graphviz-python', '0.20.1'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'source_urls': ['https://github.com/SUNCAT-Center/catmap/archive/'], + 'sources': [{'download_filename': '%s.tar.gz' % local_commit, 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['b64c0bc7a1131c4dcc128e1d3cafe3802f2d7171e6819c52c4296f3d1e549e16'], + # work around incorrect version requirement for ASE which should only apply to Python < 3.5 + 'preinstallopts': "sed -i 's/ase==/ase>=/g' setup.py && ", + }), +] + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/c/CellRanger/CellRanger-7.1.0.eb b/easybuild/easyconfigs/c/CellRanger/CellRanger-7.1.0.eb new file mode 100644 index 00000000000..fc786ab6fbe --- /dev/null +++ b/easybuild/easyconfigs/c/CellRanger/CellRanger-7.1.0.eb @@ -0,0 +1,31 @@ +# The STAR binary included in this version has been vectorized with AVX +# hence it is not recommended for systems that do not support it. + +easyblock = 'Tarball' + +name = 'CellRanger' +version = '7.1.0' + +homepage = 'https://support.10xgenomics.com/single-cell-gene-expression/software/pipelines/latest/what-is-cell-ranger' +description = """Cell Ranger is a set of analysis pipelines that process Chromium + single-cell RNA-seq output to align reads, generate gene-cell matrices and perform + clustering and gene expression analysis.""" + +toolchain = SYSTEM + +download_instructions = """ +Download manually from https://support.10xgenomics.com/single-cell-gene-expression/software/downloads/latest +""" +sources = [SOURCELOWER_TAR_GZ] +checksums = ['5c4f9b142e3c30ad10ae15d25868df2b4fd05bdb3bbd47da0c83a7cc649b577e'] + +keepsymlinks = True + +sanity_check_paths = { + 'files': ['bin/cellranger'], + 'dirs': ['bin/rna', 'bin/tenkit'], +} + +sanity_check_commands = ['cellranger testrun --id=tiny'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-foss-2020b.eb b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-foss-2020b.eb new file mode 100644 index 00000000000..b86e1d18a3b --- /dev/null +++ b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-foss-2020b.eb @@ -0,0 +1,47 @@ +# This easyconfig was created by Simon Branford of the BEAR Software team at the University of Birmingham. +easyblock = 'PythonBundle' + +name = 'Cellpose' +version = '0.6.5' + +homepage = "https://www.cellpose.org/" +description = """a generalist algorithm for cellular segmentation""" + +toolchain = {'name': 'foss', 'version': '2020b'} + +dependencies = [ + ('numba', '0.53.1'), + ('OpenCV', '4.5.1', '-contrib'), + ('Python', '3.8.6'), + ('PyQt5', '5.15.1'), + ('PyQtGraph', '0.11.1'), + ('PyTorch', '1.7.1'), + ('tqdm', '4.56.2'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + ('natsort', '7.1.1', { + 'checksums': ['00c603a42365830c4722a2eb7663a25919551217ec09a243d3399fa8dd4ac403'], + }), + ('tifffile', '2021.8.8', { + 'checksums': ['8260f31c4700143e8374ff6cde5cef7fe54fc9b7313afe88329f407881901dc5'], + }), + (name, version, { + 'patches': [ + '%(name)s-%(version)s_OpenCV.patch', + '%(name)s-%(version)s_PyQt5.patch', + ], + 'source_tmpl': '%(namelower)s-%(version)s.tar.gz', + 'use_pip_extras': 'gui', + 'checksums': [ + '19aafedfe5723285f270ad55e7947fbd828abff943a13216a8205809e41fb870', # cellpose-0.6.5.tar.gz + 'b8fd5bece5b5ea66ce41a08f0468fe5785dd4b07cc281eac08a19dd38e3ef410', # Cellpose-0.6.5_OpenCV.patch + '97fc96189993127998fd1388228a4a1b52bbe15d7355162579259a795ebbd937', # Cellpose-0.6.5_PyQt5.patch + ], + }), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-fosscuda-2020b.eb b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-fosscuda-2020b.eb new file mode 100644 index 00000000000..47616f4265c --- /dev/null +++ b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5-fosscuda-2020b.eb @@ -0,0 +1,47 @@ +# This easyconfig was created by Simon Branford of the BEAR Software team at the University of Birmingham. +easyblock = 'PythonBundle' + +name = 'Cellpose' +version = '0.6.5' + +homepage = "https://www.cellpose.org/" +description = """a generalist algorithm for cellular segmentation""" + +toolchain = {'name': 'fosscuda', 'version': '2020b'} + +dependencies = [ + ('numba', '0.53.1'), + ('OpenCV', '4.5.1', '-contrib'), + ('Python', '3.8.6'), + ('PyQt5', '5.15.1'), + ('PyQtGraph', '0.11.1'), + ('PyTorch', '1.7.1'), + ('tqdm', '4.56.2'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + ('natsort', '7.1.1', { + 'checksums': ['00c603a42365830c4722a2eb7663a25919551217ec09a243d3399fa8dd4ac403'], + }), + ('tifffile', '2021.8.8', { + 'checksums': ['8260f31c4700143e8374ff6cde5cef7fe54fc9b7313afe88329f407881901dc5'], + }), + (name, version, { + 'patches': [ + '%(name)s-%(version)s_OpenCV.patch', + '%(name)s-%(version)s_PyQt5.patch', + ], + 'source_tmpl': '%(namelower)s-%(version)s.tar.gz', + 'use_pip_extras': 'gui', + 'checksums': [ + '19aafedfe5723285f270ad55e7947fbd828abff943a13216a8205809e41fb870', # cellpose-0.6.5.tar.gz + 'b8fd5bece5b5ea66ce41a08f0468fe5785dd4b07cc281eac08a19dd38e3ef410', # Cellpose-0.6.5_OpenCV.patch + '97fc96189993127998fd1388228a4a1b52bbe15d7355162579259a795ebbd937', # Cellpose-0.6.5_PyQt5.patch + ], + }), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_OpenCV.patch b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_OpenCV.patch new file mode 100644 index 00000000000..f04e4a54506 --- /dev/null +++ b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_OpenCV.patch @@ -0,0 +1,14 @@ +Remove opencv-python-headless as we'll use the EB OpenCV instead +Patch by Simon Branford (University of Birmingham) +--- setup.py.orig 2021-08-11 11:44:31.239366000 +0100 ++++ setup.py 2021-08-11 11:44:40.662227000 +0100 +@@ -3,8 +3,7 @@ + + install_deps = ['numpy', 'scipy', 'natsort', + 'tifffile', 'tqdm', 'numba', +- 'torch>=1.6', +- 'opencv-python-headless'] ++ 'torch>=1.6'] + + try: + import torch diff --git a/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_PyQt5.patch b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_PyQt5.patch new file mode 100644 index 00000000000..a4a33a8ae3e --- /dev/null +++ b/easybuild/easyconfigs/c/Cellpose/Cellpose-0.6.5_PyQt5.patch @@ -0,0 +1,855 @@ +From 9f030e804e729924344e1bb1c3676478b812fe8e Mon Sep 17 00:00:00 2001 +From: Carsen Stringer +Date: Mon, 9 Aug 2021 16:53:02 -0400 +Subject: [PATCH] fixing changes in pyqt5 imports (#298) + +--- + cellpose/gui/gui.py | 87 ++++++++++++++-------------- + cellpose/gui/guiparts.py | 121 ++++++++++++++++++--------------------- + cellpose/gui/io.py | 8 +-- + cellpose/gui/menus.py | 34 +++++------ + tests/test_train.py | 6 +- + 5 files changed, 123 insertions(+), 133 deletions(-) + +diff --git a/cellpose/gui/gui.py b/cellpose/gui/gui.py +index 5734bbb..28b2849 100644 +--- a/cellpose/gui/gui.py ++++ b/cellpose/gui/gui.py +@@ -4,6 +4,7 @@ + from tqdm import tqdm + + from PyQt5 import QtGui, QtCore, Qt, QtWidgets ++from PyQt5.QtWidgets import QMainWindow, QApplication, QWidget, QScrollBar, QSlider, QComboBox, QGridLayout, QPushButton, QFrame, QCheckBox, QLabel, QProgressBar, QLineEdit + import pyqtgraph as pg + from pyqtgraph import GraphicsScene + +@@ -32,11 +33,11 @@ + except: + SERVER_UPLOAD = False + +-class QHLine(QtGui.QFrame): ++class QHLine(QFrame): + def __init__(self): + super(QHLine, self).__init__() +- self.setFrameShape(QtGui.QFrame.HLine) +- self.setFrameShadow(QtGui.QFrame.Sunken) ++ self.setFrameShape(QFrame.HLine) ++ self.setFrameShadow(QFrame.Sunken) + + def avg3d(C): + """ smooth value of c across nearby points +@@ -115,7 +116,7 @@ def make_cmap(cm=0): + def run(image=None): + # Always start by initializing Qt (only once per application) + warnings.filterwarnings("ignore") +- app = QtGui.QApplication(sys.argv) ++ app = QApplication(sys.argv) + icon_path = pathlib.Path.home().joinpath('.cellpose', 'logo.png') + guip_path = pathlib.Path.home().joinpath('.cellpose', 'cellpose_gui.png') + if not icon_path.is_file(): +@@ -148,7 +149,7 @@ def get_unique_points(set): + set = list(np.unique(cps, axis=0)) + return set + +-class MainW(QtGui.QMainWindow): ++class MainW(QMainWindow): + def __init__(self, image=None): + super(MainW, self).__init__() + +@@ -187,8 +188,8 @@ def __init__(self, image=None): + self.loaded = False + + # ---- MAIN WIDGET LAYOUT ---- # +- self.cwidget = QtGui.QWidget(self) +- self.l0 = QtGui.QGridLayout() ++ self.cwidget = QWidget(self) ++ self.l0 = QGridLayout() + self.cwidget.setLayout(self.l0) + self.setCentralWidget(self.cwidget) + self.l0.setVerticalSpacing(6) +@@ -255,17 +256,17 @@ def make_buttons(self): + "selection-background-color: rgb(50,100,50);") + self.checkstyle = "color: rgb(190,190,190);" + +- label = QtGui.QLabel('Views:')#[\u2191 \u2193]') ++ label = QLabel('Views:')#[\u2191 \u2193]') + label.setStyleSheet(self.headings) + label.setFont(self.boldfont) + self.l0.addWidget(label, 0,0,1,1) + +- label = QtGui.QLabel('[up/down or W/S]') ++ label = QLabel('[up/down or W/S]') + label.setStyleSheet(label_style) + label.setFont(self.smallfont) + self.l0.addWidget(label, 1,0,1,1) + +- label = QtGui.QLabel('[pageup/down]') ++ label = QLabel('[pageup/down]') + label.setStyleSheet(label_style) + label.setFont(self.smallfont) + self.l0.addWidget(label, 1,1,1,1) +@@ -274,7 +275,7 @@ def make_buttons(self): + self.view = 0 # 0=image, 1=flowsXY, 2=flowsZ, 3=cellprob + self.color = 0 # 0=RGB, 1=gray, 2=R, 3=G, 4=B + self.RGBChoose = guiparts.RGBRadioButtons(self, b,1) +- self.RGBDropDown = QtGui.QComboBox() ++ self.RGBDropDown = QComboBox() + self.RGBDropDown.addItems(["RGB","gray","spectral","red","green","blue"]) + self.RGBDropDown.setFont(self.medfont) + self.RGBDropDown.currentIndexChanged.connect(self.color_choose) +@@ -292,21 +293,21 @@ def make_buttons(self): + line.setStyleSheet('color: white;') + self.l0.addWidget(line, b,0,1,2) + b+=1 +- label = QtGui.QLabel('Drawing:') ++ label = QLabel('Drawing:') + label.setStyleSheet(self.headings) + label.setFont(self.boldfont) + self.l0.addWidget(label, b,0,1,2) + + b+=1 + self.brush_size = 3 +- self.BrushChoose = QtGui.QComboBox() ++ self.BrushChoose = QComboBox() + self.BrushChoose.addItems(["1","3","5","7","9"]) + self.BrushChoose.currentIndexChanged.connect(self.brush_choose) + self.BrushChoose.setFixedWidth(60) + self.BrushChoose.setStyleSheet(self.dropdowns) + self.BrushChoose.setFont(self.medfont) + self.l0.addWidget(self.BrushChoose, b, 1,1,1) +- label = QtGui.QLabel('brush size: [, .]') ++ label = QLabel('brush size: [, .]') + label.setStyleSheet(label_style) + label.setFont(self.medfont) + self.l0.addWidget(label, b,0,1,1) +@@ -317,7 +318,7 @@ def make_buttons(self): + + b+=1 + # turn on draw mode +- self.SCheckBox = QtGui.QCheckBox('single stroke') ++ self.SCheckBox = QCheckBox('single stroke') + self.SCheckBox.setStyleSheet(self.checkstyle) + self.SCheckBox.setFont(self.medfont) + self.SCheckBox.toggled.connect(self.autosave_on) +@@ -325,7 +326,7 @@ def make_buttons(self): + + b+=1 + # turn on crosshairs +- self.CHCheckBox = QtGui.QCheckBox('cross-hairs') ++ self.CHCheckBox = QCheckBox('cross-hairs') + self.CHCheckBox.setStyleSheet(self.checkstyle) + self.CHCheckBox.setFont(self.medfont) + self.CHCheckBox.toggled.connect(self.cross_hairs) +@@ -335,7 +336,7 @@ def make_buttons(self): + # turn off masks + self.layer_off = False + self.masksOn = True +- self.MCheckBox = QtGui.QCheckBox('MASKS ON [X]') ++ self.MCheckBox = QCheckBox('MASKS ON [X]') + self.MCheckBox.setStyleSheet(self.checkstyle) + self.MCheckBox.setFont(self.medfont) + self.MCheckBox.setChecked(True) +@@ -345,7 +346,7 @@ def make_buttons(self): + b+=1 + # turn off outlines + self.outlinesOn = True +- self.OCheckBox = QtGui.QCheckBox('outlines on [Z]') ++ self.OCheckBox = QCheckBox('outlines on [Z]') + self.OCheckBox.setStyleSheet(self.checkstyle) + self.OCheckBox.setFont(self.medfont) + self.OCheckBox.setChecked(True) +@@ -354,7 +355,7 @@ def make_buttons(self): + + b+=1 + # send to server +- self.ServerButton = QtGui.QPushButton(' send manual seg. to server') ++ self.ServerButton = QPushButton(' send manual seg. to server') + self.ServerButton.clicked.connect(lambda: save_server(self)) + self.l0.addWidget(self.ServerButton, b,0,1,2) + self.ServerButton.setEnabled(False) +@@ -366,19 +367,19 @@ def make_buttons(self): + line.setStyleSheet('color: white;') + self.l0.addWidget(line, b,0,1,2) + b+=1 +- label = QtGui.QLabel('Segmentation:') ++ label = QLabel('Segmentation:') + label.setStyleSheet(self.headings) + label.setFont(self.boldfont) + self.l0.addWidget(label, b,0,1,2) + + b+=1 + self.diameter = 30 +- label = QtGui.QLabel('cell diameter (pixels) (click ENTER):') ++ label = QLabel('cell diameter (pixels) (click ENTER):') + label.setStyleSheet(label_style) + label.setFont(self.medfont) + label.setToolTip('you can manually enter the approximate diameter for your cells, \nor press “calibrate” to let the model estimate it. \nThe size is represented by a disk at the bottom of the view window \n(can turn this disk off by unchecking “scale disk on”)') + self.l0.addWidget(label, b, 0,1,2) +- self.Diameter = QtGui.QLineEdit() ++ self.Diameter = QLineEdit() + self.Diameter.setToolTip('you can manually enter the approximate diameter for your cells, \nor press “calibrate” to let the model estimate it. \nThe size is represented by a disk at the bottom of the view window \n(can turn this disk off by unchecking “scale disk on”)') + self.Diameter.setText(str(self.diameter)) + self.Diameter.setFont(self.medfont) +@@ -388,7 +389,7 @@ def make_buttons(self): + self.l0.addWidget(self.Diameter, b, 0,1,2) + + # recompute model +- self.SizeButton = QtGui.QPushButton(' calibrate') ++ self.SizeButton = QPushButton(' calibrate') + self.SizeButton.clicked.connect(self.calibrate_size) + self.l0.addWidget(self.SizeButton, b,1,1,1) + self.SizeButton.setEnabled(False) +@@ -398,7 +399,7 @@ def make_buttons(self): + # scale toggle + b+=1 + self.scale_on = True +- self.ScaleOn = QtGui.QCheckBox('scale disk on') ++ self.ScaleOn = QCheckBox('scale disk on') + self.ScaleOn.setFont(self.medfont) + self.ScaleOn.setStyleSheet('color: red;') + self.ScaleOn.setChecked(True) +@@ -408,7 +409,7 @@ def make_buttons(self): + + # use GPU + b+=1 +- self.useGPU = QtGui.QCheckBox('use GPU') ++ self.useGPU = QCheckBox('use GPU') + self.useGPU.setStyleSheet(self.checkstyle) + self.useGPU.setFont(self.medfont) + self.useGPU.setToolTip('if you have specially installed the cuda version of mxnet, then you can activate this, but it won’t give huge speedups when running single 2D images in the GUI.') +@@ -416,7 +417,7 @@ def make_buttons(self): + self.l0.addWidget(self.useGPU, b,0,1,1) + + # fast mode +- self.NetAvg = QtGui.QComboBox() ++ self.NetAvg = QComboBox() + self.NetAvg.addItems(['average 4 nets', '+ resample (slow)', 'run 1 net (fast)', ]) + self.NetAvg.setFont(self.medfont) + self.NetAvg.setToolTip('average 4 different fit networks (default) + resample for smooth masks (slow) or run 1 network (fast)') +@@ -424,7 +425,7 @@ def make_buttons(self): + + b+=1 + # choose models +- self.ModelChoose = QtGui.QComboBox() ++ self.ModelChoose = QComboBox() + self.model_dir = pathlib.Path.home().joinpath('.cellpose', 'models') + models = ['cyto', 'nuclei', 'cyto2'] + self.ModelChoose.addItems(models) +@@ -432,7 +433,7 @@ def make_buttons(self): + self.ModelChoose.setStyleSheet(self.dropdowns) + self.ModelChoose.setFont(self.medfont) + self.l0.addWidget(self.ModelChoose, b, 1,1,1) +- label = QtGui.QLabel('model: ') ++ label = QLabel('model: ') + label.setStyleSheet(label_style) + label.setFont(self.medfont) + label.setToolTip('there is a cyto model, a new cyto2 model from user submissions, and a nuclei model') +@@ -441,7 +442,7 @@ def make_buttons(self): + + b+=1 + # choose channel +- self.ChannelChoose = [QtGui.QComboBox(), QtGui.QComboBox()] ++ self.ChannelChoose = [QComboBox(), QComboBox()] + self.ChannelChoose[0].addItems(['gray','red','green','blue']) + self.ChannelChoose[1].addItems(['none','red','green','blue']) + cstr = ['chan to segment:', 'chan2 (optional): '] +@@ -449,7 +450,7 @@ def make_buttons(self): + self.ChannelChoose[i].setFixedWidth(70) + self.ChannelChoose[i].setStyleSheet(self.dropdowns) + self.ChannelChoose[i].setFont(self.medfont) +- label = QtGui.QLabel(cstr[i]) ++ label = QLabel(cstr[i]) + label.setStyleSheet(label_style) + label.setFont(self.medfont) + if i==0: +@@ -464,28 +465,28 @@ def make_buttons(self): + + # use inverted image for running cellpose + b+=1 +- self.invert = QtGui.QCheckBox('invert grayscale') ++ self.invert = QCheckBox('invert grayscale') + self.invert.setStyleSheet(self.checkstyle) + self.invert.setFont(self.medfont) + self.l0.addWidget(self.invert, b,0,1,2) + + b+=1 + # recompute model +- self.ModelButton = QtGui.QPushButton(' run segmentation') ++ self.ModelButton = QPushButton(' run segmentation') + self.ModelButton.clicked.connect(self.compute_model) + self.l0.addWidget(self.ModelButton, b,0,1,2) + self.ModelButton.setEnabled(False) + self.ModelButton.setStyleSheet(self.styleInactive) + self.ModelButton.setFont(self.boldfont) + b+=1 +- self.progress = QtGui.QProgressBar(self) ++ self.progress = QProgressBar(self) + self.progress.setStyleSheet('color: gray;') + self.l0.addWidget(self.progress, b,0,1,2) + + # post-hoc paramater tuning + + b+=1 +- label = QtGui.QLabel('model match threshold:') ++ label = QLabel('model match threshold:') + label.setToolTip('threshold on gradient match to accept a mask (set lower to get more cells)') + label.setStyleSheet(label_style) + label.setFont(self.medfont) +@@ -493,7 +494,7 @@ def make_buttons(self): + + b+=1 + self.threshold = 0.4 +- self.threshslider = QtGui.QSlider() ++ self.threshslider = QSlider() + self.threshslider.setOrientation(QtCore.Qt.Horizontal) + self.threshslider.setMinimum(1.0) + self.threshslider.setMaximum(30.0) +@@ -504,14 +505,14 @@ def make_buttons(self): + self.threshslider.setEnabled(False) + + b+=1 +- label = QtGui.QLabel('cell prob threshold:') ++ label = QLabel('cell prob threshold:') + label.setStyleSheet(label_style) + label.setFont(self.medfont) + self.l0.addWidget(label, b, 0,1,2) + label.setToolTip('cell probability threshold (set lower to get more cells)') + + b+=1 +- self.probslider = QtGui.QSlider() ++ self.probslider = QSlider() + self.probslider.setOrientation(QtCore.Qt.Horizontal) + self.probslider.setMinimum(-6.0) + self.probslider.setMaximum(6.0) +@@ -527,14 +528,14 @@ def make_buttons(self): + line.setStyleSheet('color: white;') + self.l0.addWidget(line, b,0,1,2) + +- self.autobtn = QtGui.QCheckBox('auto-adjust') ++ self.autobtn = QCheckBox('auto-adjust') + self.autobtn.setStyleSheet(self.checkstyle) + self.autobtn.setFont(self.medfont) + self.autobtn.setChecked(True) + self.l0.addWidget(self.autobtn, b+2,0,1,1) + + b+=1 +- label = QtGui.QLabel('Image saturation:') ++ label = QLabel('Image saturation:') + label.setStyleSheet(self.headings) + label.setFont(self.boldfont) + self.l0.addWidget(label, b,0,1,2) +@@ -545,18 +546,18 @@ def make_buttons(self): + self.slider.setMaximum(255) + self.slider.setLow(0) + self.slider.setHigh(255) +- self.slider.setTickPosition(QtGui.QSlider.TicksRight) ++ self.slider.setTickPosition(QSlider.TicksRight) + self.l0.addWidget(self.slider, b,1,1,1) + self.l0.setRowStretch(b, 1) + + b+=2 + # add z position underneath + self.currentZ = 0 +- label = QtGui.QLabel('Z:') ++ label = QLabel('Z:') + label.setAlignment(QtCore.Qt.AlignRight | QtCore.Qt.AlignVCenter) + label.setStyleSheet(label_style) + self.l0.addWidget(label, b, 0,1,1) +- self.zpos = QtGui.QLineEdit() ++ self.zpos = QLineEdit() + self.zpos.setAlignment(QtCore.Qt.AlignRight | QtCore.Qt.AlignVCenter) + self.zpos.setText(str(self.currentZ)) + self.zpos.returnPressed.connect(self.compute_scale) +@@ -564,7 +565,7 @@ def make_buttons(self): + self.l0.addWidget(self.zpos, b, 1,1,1) + + # add scrollbar underneath +- self.scroll = QtGui.QScrollBar(QtCore.Qt.Horizontal) ++ self.scroll = QScrollBar(QtCore.Qt.Horizontal) + self.scroll.setMaximum(10) + self.scroll.valueChanged.connect(self.move_in_Z) + self.l0.addWidget(self.scroll, b,3,1,20) +diff --git a/cellpose/gui/guiparts.py b/cellpose/gui/guiparts.py +index 6b9590b..841c514 100644 +--- a/cellpose/gui/guiparts.py ++++ b/cellpose/gui/guiparts.py +@@ -1,4 +1,6 @@ + from PyQt5 import QtGui, QtCore, QtWidgets ++from PyQt5.QtGui import QPainter, QPixmap ++from PyQt5.QtWidgets import QApplication, QRadioButton, QWidget, QDialog, QButtonGroup, QSlider, QStyle, QStyleOptionSlider, QGridLayout, QPushButton, QLabel + import pyqtgraph as pg + from pyqtgraph import functions as fn + from pyqtgraph import Point +@@ -7,7 +9,7 @@ + + def make_quadrants(parent): + """ make quadrant buttons """ +- parent.quadbtns = QtGui.QButtonGroup(parent) ++ parent.quadbtns = QButtonGroup(parent) + for b in range(9): + btn = QuadButton(b, ' '+str(b+1), parent) + parent.quadbtns.addButton(btn, b) +@@ -16,7 +18,7 @@ def make_quadrants(parent): + b += 1 + parent.quadbtns.setExclusive(True) + +-class QuadButton(QtGui.QPushButton): ++class QuadButton(QPushButton): + """ custom QPushButton class for quadrant plotting + requires buttons to put into a QButtonGroup (parent.quadbtns) + allows only 1 button to pressed at a time +@@ -104,29 +106,29 @@ def horizontal_slider_style(): + border-radius: 4px; + }""" + +-class ExampleGUI(QtGui.QDialog): ++class ExampleGUI(QDialog): + def __init__(self, parent=None): + super(ExampleGUI, self).__init__(parent) + self.setGeometry(100,100,1300,900) + self.setWindowTitle('GUI layout') +- self.win = QtGui.QWidget(self) +- layout = QtGui.QGridLayout() ++ self.win = QWidget(self) ++ layout = QGridLayout() + self.win.setLayout(layout) + guip_path = pathlib.Path.home().joinpath('.cellpose', 'cellpose_gui.png') + guip_path = str(guip_path.resolve()) +- pixmap = QtGui.QPixmap(guip_path) +- label = QtGui.QLabel(self) ++ pixmap = QPixmap(guip_path) ++ label = QLabel(self) + label.setPixmap(pixmap) + pixmap.scaled + layout.addWidget(label, 0, 0, 1, 1) + +-class HelpWindow(QtGui.QDialog): ++class HelpWindow(QDialog): + def __init__(self, parent=None): + super(HelpWindow, self).__init__(parent) + self.setGeometry(100,100,700,800) + self.setWindowTitle('cellpose help') +- self.win = QtGui.QWidget(self) +- layout = QtGui.QGridLayout() ++ self.win = QWidget(self) ++ layout = QGridLayout() + self.win.setLayout(layout) + + text = (''' +@@ -225,20 +227,20 @@ def __init__(self, parent=None): +

CHAN TO SEG: this is the channel in which the cytoplasm or nuclei exist

+

CHAN2 (OPT): if cytoplasm model is chosen, then choose the nuclear channel for this option

+ ''') +- label = QtGui.QLabel(text) ++ label = QLabel(text) + label.setFont(QtGui.QFont("Arial", 8)) + label.setWordWrap(True) + layout.addWidget(label, 0, 0, 1, 1) + self.show() + +-class TypeRadioButtons(QtGui.QButtonGroup): ++class TypeRadioButtons(QButtonGroup): + def __init__(self, parent=None, row=0, col=0): + super(TypeRadioButtons, self).__init__() + parent.color = 0 + self.parent = parent + self.bstr = self.parent.cell_types + for b in range(len(self.bstr)): +- button = QtGui.QRadioButton(self.bstr[b]) ++ button = QRadioButton(self.bstr[b]) + button.setStyleSheet('color: rgb(190,190,190);') + button.setFont(QtGui.QFont("Arial", 10)) + if b==0: +@@ -253,16 +255,16 @@ def btnpress(self, parent): + b = self.checkedId() + self.parent.cell_type = b + +-class RGBRadioButtons(QtGui.QButtonGroup): ++class RGBRadioButtons(QButtonGroup): + def __init__(self, parent=None, row=0, col=0): + super(RGBRadioButtons, self).__init__() + parent.color = 0 + self.parent = parent + self.bstr = ["image", "gradXY", "cellprob", "gradZ"] +- #self.buttons = QtGui.QButtonGroup() ++ #self.buttons = QButtonGroup() + self.dropdown = [] + for b in range(len(self.bstr)): +- button = QtGui.QRadioButton(self.bstr[b]) ++ button = QRadioButton(self.bstr[b]) + button.setStyleSheet('color: white;') + button.setFont(QtGui.QFont("Arial", 10)) + if b==0: +@@ -359,7 +361,7 @@ class ImageDraw(pg.ImageItem): + for controlling the levels and lookup table used to display the image. + """ + +- sigImageChanged = QtCore.Signal() ++ sigImageChanged = QtCore.pyqtSignal() + + def __init__(self, image=None, viewbox=None, parent=None, **kargs): + super(ImageDraw, self).__init__() +@@ -534,7 +536,7 @@ def setDrawKernel(self, kernel_size=3): + self.greenmask = np.concatenate((onmask,offmask,onmask,opamask), axis=-1) + + +-class RangeSlider(QtGui.QSlider): ++class RangeSlider(QSlider): + """ A slider for ranges. + + This class provides a dual-slider for ranges, where there is a defined +@@ -553,39 +555,35 @@ def __init__(self, parent=None, *args): + self._low = self.minimum() + self._high = self.maximum() + +- self.pressed_control = QtGui.QStyle.SC_None +- self.hover_control = QtGui.QStyle.SC_None ++ self.pressed_control = QStyle.SC_None ++ self.hover_control = QStyle.SC_None + self.click_offset = 0 + + self.setOrientation(QtCore.Qt.Vertical) +- self.setTickPosition(QtGui.QSlider.TicksRight) +- #self.setStyleSheet(\ +- # "QSlider::handle:vertical {\ +- # background-color: cyan;\ +- # border: 1px solid white;\ +- # border-radius: 2px;\ +- # border-color: white;\ +- # height: 16px;\ +- # width: 3px;\ +- # margin: 8px 2; \ +- # }") +- +- # set groove color +- +- self.opt = QtGui.QStyleOptionSlider() +- self.opt.orientation=QtCore.Qt.Vertical +- self.initStyleOption(self.opt) ++ self.setTickPosition(QSlider.TicksRight) ++ self.setStyleSheet(\ ++ "QSlider::handle:horizontal {\ ++ background-color: white;\ ++ border: 1px solid #5c5c5c;\ ++ border-radius: 0px;\ ++ border-color: black;\ ++ height: 8px;\ ++ width: 6px;\ ++ margin: -8px 2; \ ++ }") ++ ++ ++ #self.opt = QStyleOptionSlider() ++ #self.opt.orientation=QtCore.Qt.Vertical ++ #self.initStyleOption(self.opt) + # 0 for the low, 1 for the high, -1 for both + self.active_slider = 0 + self.parent = parent +- self.show() +- + + def level_change(self): + if self.parent is not None: + if self.parent.loaded: +- for z in range(self.parent.NZ): +- self.parent.saturation[z] = [self._low, self._high] ++ self.parent.ops_plot['saturation'] = [self._low, self._high] + self.parent.update_plot() + + def low(self): +@@ -604,47 +602,38 @@ def setHigh(self, high): + + def paintEvent(self, event): + # based on http://qt.gitorious.org/qt/qt/blobs/master/src/gui/widgets/qslider.cpp +- painter = QtGui.QPainter(self) +- style = QtGui.QApplication.style() ++ painter = QPainter(self) ++ style = QApplication.style() + + for i, value in enumerate([self._low, self._high]): +- opt = QtWidgets.QStyleOptionSlider() ++ opt = QStyleOptionSlider() + self.initStyleOption(opt) + + # Only draw the groove for the first slider so it doesn't get drawn + # on top of the existing ones every time + if i == 0: +- opt.subControls = QtWidgets.QStyle.SC_SliderGroove | QtWidgets.QStyle.SC_SliderHandle ++ opt.subControls = QStyle.SC_SliderHandle#QStyle.SC_SliderGroove | QStyle.SC_SliderHandle + else: +- opt.subControls = QtWidgets.QStyle.SC_SliderHandle ++ opt.subControls = QStyle.SC_SliderHandle + + if self.tickPosition() != self.NoTicks: +- opt.subControls |= QtWidgets.QStyle.SC_SliderTickmarks ++ opt.subControls |= QStyle.SC_SliderTickmarks + + if self.pressed_control: + opt.activeSubControls = self.pressed_control +- opt.state |= QtWidgets.QStyle.State_Sunken ++ opt.state |= QStyle.State_Sunken + else: + opt.activeSubControls = self.hover_control + + opt.sliderPosition = value + opt.sliderValue = value ++ style.drawComplexControl(QStyle.CC_Slider, opt, painter, self) ++ + +- if i==0: +- pen = QtGui.QPen() +- pen.setBrush(QtGui.QColor('#2e4f37')) +- pen.setCapStyle(QtCore.Qt.RoundCap) +- pen.setWidth(3) +- painter.setPen(pen) +- painter.setBrush(QtGui.QColor('#2e4f37')) +- x1,y1,x2,y2 = event.rect().getCoords() +- painter.drawRect(event.rect()) +- style.drawComplexControl(QtWidgets.QStyle.CC_Slider, opt, painter, self) +- + def mousePressEvent(self, event): + event.accept() + +- style = QtGui.QApplication.style() ++ style = QApplication.style() + button = event.button() + # In a normal slider control, when the user clicks on a point in the + # slider's total range, but not on the slider part of the control the +@@ -652,7 +641,7 @@ def mousePressEvent(self, event): + # For this control, clicks which are not direct hits will slide both + # slider parts + if button: +- opt = QtGui.QStyleOptionSlider() ++ opt = QStyleOptionSlider() + self.initStyleOption(opt) + + self.active_slider = -1 +@@ -671,7 +660,7 @@ def mousePressEvent(self, event): + break + + if self.active_slider < 0: +- self.pressed_control = QtGui.QStyle.SC_SliderHandle ++ self.pressed_control = QStyle.SC_SliderHandle + self.click_offset = self.__pixelPosToRangeValue(self.__pick(event.pos())) + self.triggerAction(self.SliderMove) + self.setRepeatAction(self.SliderNoAction) +@@ -679,13 +668,13 @@ def mousePressEvent(self, event): + event.ignore() + + def mouseMoveEvent(self, event): +- if self.pressed_control != QtGui.QStyle.SC_SliderHandle: ++ if self.pressed_control != QStyle.SC_SliderHandle: + event.ignore() + return + + event.accept() + new_pos = self.__pixelPosToRangeValue(self.__pick(event.pos())) +- opt = QtGui.QStyleOptionSlider() ++ opt = QStyleOptionSlider() + self.initStyleOption(opt) + + if self.active_slider < 0: +@@ -723,9 +712,9 @@ def __pick(self, pt): + + + def __pixelPosToRangeValue(self, pos): +- opt = QtGui.QStyleOptionSlider() ++ opt = QStyleOptionSlider() + self.initStyleOption(opt) +- style = QtGui.QApplication.style() ++ style = QApplication.style() + + gr = style.subControlRect(style.CC_Slider, opt, style.SC_SliderGroove, self) + sr = style.subControlRect(style.CC_Slider, opt, style.SC_SliderHandle, self) +diff --git a/cellpose/gui/io.py b/cellpose/gui/io.py +index 95711b9..cb6a6b5 100644 +--- a/cellpose/gui/io.py ++++ b/cellpose/gui/io.py +@@ -9,7 +9,7 @@ + from ..io import imread, imsave, outlines_to_text + + try: +- from PyQt5 import QtGui, QtCore, Qt, QtWidgets ++ from PyQt5.QtWidgets import QFileDialog + GUI = True + except: + GUI = False +@@ -23,7 +23,7 @@ + def _load_image(parent, filename=None): + """ load image with filename; if None, open QFileDialog """ + if filename is None: +- name = QtGui.QFileDialog.getOpenFileName( ++ name = QFileDialog.getOpenFileName( + parent, "Load image" + ) + filename = name[0] +@@ -131,7 +131,7 @@ def _initialize_images(parent, image, resize, X2): + def _load_seg(parent, filename=None, image=None, image_file=None): + """ load *_seg.npy with filename; if None, open QFileDialog """ + if filename is None: +- name = QtGui.QFileDialog.getOpenFileName( ++ name = QFileDialog.getOpenFileName( + parent, "Load labelled data", filter="*.npy" + ) + filename = name[0] +@@ -276,7 +276,7 @@ def _load_seg(parent, filename=None, image=None, image_file=None): + def _load_masks(parent, filename=None): + """ load zeros-based masks (0=no cell, 1=cell 1, ...) """ + if filename is None: +- name = QtGui.QFileDialog.getOpenFileName( ++ name = QFileDialog.getOpenFileName( + parent, "Load masks (PNG or TIFF)" + ) + filename = name[0] +diff --git a/cellpose/gui/menus.py b/cellpose/gui/menus.py +index b01f76a..2efbace 100644 +--- a/cellpose/gui/menus.py ++++ b/cellpose/gui/menus.py +@@ -1,4 +1,4 @@ +-from PyQt5 import QtGui, QtCore, Qt, QtWidgets ++from PyQt5.QtWidgets import QAction + from . import io + from .. import models + from ..io import save_server +@@ -7,51 +7,51 @@ def mainmenu(parent): + main_menu = parent.menuBar() + file_menu = main_menu.addMenu("&File") + # load processed data +- loadImg = QtGui.QAction("&Load image (*.tif, *.png, *.jpg)", parent) ++ loadImg = QAction("&Load image (*.tif, *.png, *.jpg)", parent) + loadImg.setShortcut("Ctrl+L") + loadImg.triggered.connect(lambda: io._load_image(parent)) + file_menu.addAction(loadImg) + +- parent.loadMasks = QtGui.QAction("Load &masks (*.tif, *.png, *.jpg)", parent) ++ parent.loadMasks = QAction("Load &masks (*.tif, *.png, *.jpg)", parent) + parent.loadMasks.setShortcut("Ctrl+M") + parent.loadMasks.triggered.connect(lambda: io._load_masks(parent)) + file_menu.addAction(parent.loadMasks) + parent.loadMasks.setEnabled(False) + +- loadManual = QtGui.QAction("Load &processed/labelled image (*_seg.npy)", parent) ++ loadManual = QAction("Load &processed/labelled image (*_seg.npy)", parent) + loadManual.setShortcut("Ctrl+P") + loadManual.triggered.connect(lambda: io._load_seg(parent)) + file_menu.addAction(loadManual) + +- #loadStack = QtGui.QAction("Load &numpy z-stack (*.npy nimgs x nchan x pixels x pixels)", parent) ++ #loadStack = QAction("Load &numpy z-stack (*.npy nimgs x nchan x pixels x pixels)", parent) + #loadStack.setShortcut("Ctrl+N") + #loadStack.triggered.connect(lambda: parent.load_zstack(None)) + #file_menu.addAction(loadStack) + +- parent.saveSet = QtGui.QAction("&Save masks and image (as *_seg.npy)", parent) ++ parent.saveSet = QAction("&Save masks and image (as *_seg.npy)", parent) + parent.saveSet.setShortcut("Ctrl+S") + parent.saveSet.triggered.connect(lambda: io._save_sets(parent)) + file_menu.addAction(parent.saveSet) + parent.saveSet.setEnabled(False) + +- parent.savePNG = QtGui.QAction("Save masks as P&NG", parent) ++ parent.savePNG = QAction("Save masks as P&NG", parent) + parent.savePNG.setShortcut("Ctrl+N") + parent.savePNG.triggered.connect(lambda: io._save_png(parent)) + file_menu.addAction(parent.savePNG) + parent.savePNG.setEnabled(False) + +- parent.saveOutlines = QtGui.QAction("Save &Outlines as text for imageJ", parent) ++ parent.saveOutlines = QAction("Save &Outlines as text for imageJ", parent) + parent.saveOutlines.setShortcut("Ctrl+O") + parent.saveOutlines.triggered.connect(lambda: io._save_outlines(parent)) + file_menu.addAction(parent.saveOutlines) + parent.saveOutlines.setEnabled(False) + +- parent.saveServer = QtGui.QAction("Send manually labelled data to server", parent) ++ parent.saveServer = QAction("Send manually labelled data to server", parent) + parent.saveServer.triggered.connect(lambda: save_server(parent)) + file_menu.addAction(parent.saveServer) + parent.saveServer.setEnabled(False) + +- parent.switchBackend = QtGui.QAction("Switch backend to MXNET if installed", parent) ++ parent.switchBackend = QAction("Switch backend to MXNET if installed", parent) + parent.switchBackend.triggered.connect(lambda: parent.check_gpu(False)) + file_menu.addAction(parent.switchBackend) + if models.MXNET_ENABLED: +@@ -62,25 +62,25 @@ def mainmenu(parent): + def editmenu(parent): + main_menu = parent.menuBar() + edit_menu = main_menu.addMenu("&Edit") +- parent.undo = QtGui.QAction('Undo previous mask/trace', parent) ++ parent.undo = QAction('Undo previous mask/trace', parent) + parent.undo.setShortcut("Ctrl+Z") + parent.undo.triggered.connect(parent.undo_action) + parent.undo.setEnabled(False) + edit_menu.addAction(parent.undo) + +- parent.redo = QtGui.QAction('Undo remove mask', parent) ++ parent.redo = QAction('Undo remove mask', parent) + parent.redo.setShortcut("Ctrl+Y") + parent.redo.triggered.connect(parent.undo_remove_action) + parent.redo.setEnabled(False) + edit_menu.addAction(parent.redo) + +- parent.ClearButton = QtGui.QAction('Clear all masks', parent) ++ parent.ClearButton = QAction('Clear all masks', parent) + parent.ClearButton.setShortcut("Ctrl+0") + parent.ClearButton.triggered.connect(parent.clear_all) + parent.ClearButton.setEnabled(False) + edit_menu.addAction(parent.ClearButton) + +- parent.remcell = QtGui.QAction('Remove selected cell (Ctrl+CLICK)', parent) ++ parent.remcell = QAction('Remove selected cell (Ctrl+CLICK)', parent) + parent.remcell.setShortcut("Ctrl+Click") + parent.remcell.triggered.connect(parent.remove_action) + parent.remcell.setEnabled(False) +@@ -90,16 +90,16 @@ def helpmenu(parent): + main_menu = parent.menuBar() + help_menu = main_menu.addMenu("&Help") + +- checkMKL = QtGui.QAction("Check CPU MKL -- see terminal", parent) ++ checkMKL = QAction("Check CPU MKL -- see terminal", parent) + checkMKL.triggered.connect(lambda: models.check_mkl(istorch=parent.torch)) + help_menu.addAction(checkMKL) + +- openHelp = QtGui.QAction("&Help window", parent) ++ openHelp = QAction("&Help window", parent) + openHelp.setShortcut("Ctrl+H") + openHelp.triggered.connect(parent.help_window) + help_menu.addAction(openHelp) + +- openGUI = QtGui.QAction("&GUI layout", parent) ++ openGUI = QAction("&GUI layout", parent) + openGUI.setShortcut("Ctrl+G") + openGUI.triggered.connect(parent.gui_window) + help_menu.addAction(openGUI) +diff --git a/tests/test_train.py b/tests/test_train.py +index 9d05545..bce599c 100644 +--- a/tests/test_train.py ++++ b/tests/test_train.py +@@ -6,7 +6,7 @@ + + os.environ["KMP_DUPLICATE_LIB_OK"]="TRUE" + +-def test_class_train(data_dir, image_names): ++def test_class_train(data_dir): + train_dir = str(data_dir.joinpath('2D').joinpath('train')) + model_dir = str(data_dir.joinpath('2D').joinpath('train').joinpath('models')) + shutil.rmtree(model_dir, ignore_errors=True) +@@ -18,7 +18,7 @@ def test_class_train(data_dir, image_names): + channels=[2,1], save_path=train_dir, n_epochs=10) + print('>>>> model trained and saved to %s'%cpmodel_path) + +-def test_cli_train(data_dir, image_names): ++def test_cli_train(data_dir): + train_dir = str(data_dir.joinpath('2D').joinpath('train')) + model_dir = str(data_dir.joinpath('2D').joinpath('train').joinpath('models')) + shutil.rmtree(model_dir, ignore_errors=True) +@@ -29,7 +29,7 @@ def test_cli_train(data_dir, image_names): + print(e) + raise ValueError(e) + +-def test_cli_train_pretrained(data_dir, image_names): ++def test_cli_train_pretrained(data_dir): + train_dir = str(data_dir.joinpath('2D').joinpath('train')) + model_dir = str(data_dir.joinpath('2D').joinpath('train').joinpath('models')) + shutil.rmtree(model_dir, ignore_errors=True) diff --git a/easybuild/easyconfigs/c/Cereal/Cereal-1.3.2.eb b/easybuild/easyconfigs/c/Cereal/Cereal-1.3.2.eb new file mode 100644 index 00000000000..93c3203a39d --- /dev/null +++ b/easybuild/easyconfigs/c/Cereal/Cereal-1.3.2.eb @@ -0,0 +1,35 @@ +## +# @Authors:: Maxime Boissonneault, Compute Canada +# @date: October 15, 2020 +## + +easyblock = 'CMakeMake' + +name = 'Cereal' +version = '1.3.2' + +homepage = 'https://uscilab.github.io/cereal/' +description = """cereal is a header-only C++11 serialization library. cereal takes arbitrary data types and reversibly +turns them into different representations, such as compact binary encodings, XML, or JSON. cereal was designed to be +fast, light-weight, and easy to extend - it has no external dependencies and can be easily bundled with other code or +used standalone.""" + +toolchain = SYSTEM + +github_account = 'USCiLab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['16a7ad9b31ba5880dac55d62b5d6f243c3ebc8d46a3514149e56b5e7ea81f85f'] + +builddependencies = [ + ('CMake', '3.18.4'), +] + +configopts = '-DJUST_INSTALL_CEREAL=ON -DSKIP_PERFORMANCE_COMPARISON=ON ' + +sanity_check_paths = { + 'files': ['include/cereal/cereal.hpp'], + 'dirs': ['include', 'lib/cmake'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/check/check-0.12.0-GCCcore-6.4.0.eb b/easybuild/easyconfigs/c/Check/Check-0.12.0-GCCcore-6.4.0.eb similarity index 98% rename from easybuild/easyconfigs/c/check/check-0.12.0-GCCcore-6.4.0.eb rename to easybuild/easyconfigs/c/Check/Check-0.12.0-GCCcore-6.4.0.eb index 8b3f74b6a9d..3ef1d466fa4 100644 --- a/easybuild/easyconfigs/c/check/check-0.12.0-GCCcore-6.4.0.eb +++ b/easybuild/easyconfigs/c/Check/Check-0.12.0-GCCcore-6.4.0.eb @@ -1,6 +1,6 @@ easyblock = 'CMakeMake' -name = 'check' +name = 'Check' version = '0.12.0' homepage = 'https://libcheck.github.io/check/' diff --git a/easybuild/easyconfigs/c/CheckM-Database/CheckM-Database-2015_01_16.eb b/easybuild/easyconfigs/c/CheckM-Database/CheckM-Database-2015_01_16.eb new file mode 100644 index 00000000000..4132bd8daec --- /dev/null +++ b/easybuild/easyconfigs/c/CheckM-Database/CheckM-Database-2015_01_16.eb @@ -0,0 +1,30 @@ +easyblock = 'Tarball' + +name = 'CheckM-Database' +version = '2015_01_16' + +homepage = 'https://github.com/Ecogenomics/CheckM' +description = """CheckM provides a set of tools for assessing the quality of genomes recovered from isolates, +single cells, or metagenomes. + +This is the corresponding database. +""" + +toolchain = SYSTEM + +source_urls = ['https://data.ace.uq.edu.au/public/CheckM_databases/'] +sources = ['checkm_data_%(version)s.tar.gz'] +checksums = [ + '971ec469348bd6c3d9eb96142f567f12443310fa06c1892643940f35f86ac92c', # checkm_data_2015_01_16.tar.gz +] + +sanity_check_paths = { + 'files': ['selected_marker_sets.tsv', 'taxon_marker_sets.tsv'], + 'dirs': ['distributions/', 'genome_tree', 'hmms', 'hmms_ssu', 'img', 'pfam', 'test_data'], +} + +modextravars = { + 'CHECKM_DATA_PATH': '%(installdir)s', +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/c/CheckM/CheckM-1.2.2-foss-2022a.eb b/easybuild/easyconfigs/c/CheckM/CheckM-1.2.2-foss-2022a.eb new file mode 100644 index 00000000000..a46bf261992 --- /dev/null +++ b/easybuild/easyconfigs/c/CheckM/CheckM-1.2.2-foss-2022a.eb @@ -0,0 +1,47 @@ +# Updated from previous config +# Author: Pavel Grochal (INUITS) +# Updated by: Filip Kružík (INUITS) +# License: GPLv2 + +easyblock = 'PythonPackage' + +name = 'CheckM' +version = '1.2.2' + +homepage = 'https://github.com/Ecogenomics/CheckM' +description = """CheckM provides a set of tools for assessing the quality of genomes recovered from isolates, + single cells, or metagenomes.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/Ecogenomics/CheckM/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['a748b94e93f8d5fecfd0d5b3f17fcb119b25d4b45217e047b2fd742b21e74c0e'] + +# Dependencies: +# https://github.com/Ecogenomics/CheckM/blob/master/setup.py +dependencies = [ + ('Python', '3.10.4'), + ('pplacer', '1.1.alpha19', '', SYSTEM), + ('prodigal', '2.6.3'), + ('HMMER', '3.3.2'), + ('SciPy-bundle', '2022.05'), # numpy + ('matplotlib', '3.5.2'), + ('Pysam', '0.19.1'), + ('DendroPy', '4.5.2'), + ('CheckM-Database', '2015_01_16', '', SYSTEM), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/checkm'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["checkm test %(builddir)s/checkm_test_results"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/CubeLib/CubeLib-4.8-GCCcore-11.2.0.eb b/easybuild/easyconfigs/c/CubeLib/CubeLib-4.8-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..ef4602a8417 --- /dev/null +++ b/easybuild/easyconfigs/c/CubeLib/CubeLib-4.8-GCCcore-11.2.0.eb @@ -0,0 +1,53 @@ +## +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2019 Juelich Supercomputing Centre, Germany +# Authors:: Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +easyblock = 'EB_Score_minus_P' + +name = 'CubeLib' +version = '4.8' + +homepage = 'https://www.scalasca.org/software/cube-4.x/download.html' +description = """ + Cube, which is used as performance report explorer for Scalasca and Score-P, + is a generic tool for displaying a multi-dimensional performance space + consisting of the dimensions (i) performance metric, (ii) call path, and + (iii) system resource. Each dimension can be represented as a tree, where + non-leaf nodes of the tree can be collapsed or expanded to achieve the + desired level of granularity. + + This module provides the Cube general purpose C++ library component and + command-line tools. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} +source_urls = ['https://apps.fz-juelich.de/scalasca/releases/cube/%(version)s/dist'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['171c93ac5afd6bc74c50a9a58efdaf8589ff5cc1e5bd773ebdfb2347b77e2f68'] + +builddependencies = [ + # use same binutils version that was used when building GCCcore + ('binutils', '2.37'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('zlib', '1.2.11'), +] + +configopts = '--enable-shared' + +sanity_check_paths = { + 'files': ['bin/cubelib-config', + 'lib/libcube4.a', 'lib/libcube4.%s' % SHLIB_EXT], + 'dirs': ['include/cubelib'], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/c/CubeWriter/CubeWriter-4.8-GCCcore-11.2.0.eb b/easybuild/easyconfigs/c/CubeWriter/CubeWriter-4.8-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..01190debef1 --- /dev/null +++ b/easybuild/easyconfigs/c/CubeWriter/CubeWriter-4.8-GCCcore-11.2.0.eb @@ -0,0 +1,53 @@ +## +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2019 Juelich Supercomputing Centre, Germany +# Authors:: Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +easyblock = 'EB_Score_minus_P' + +name = 'CubeWriter' +version = '4.8' + +homepage = 'https://www.scalasca.org/software/cube-4.x/download.html' +description = """ + Cube, which is used as performance report explorer for Scalasca and Score-P, + is a generic tool for displaying a multi-dimensional performance space + consisting of the dimensions (i) performance metric, (ii) call path, and + (iii) system resource. Each dimension can be represented as a tree, where + non-leaf nodes of the tree can be collapsed or expanded to achieve the + desired level of granularity. + + This module provides the Cube high-performance C writer library component. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['https://apps.fz-juelich.de/scalasca/releases/cube/%(version)s/dist'] +sources = ['cubew-%(version)s.tar.gz'] +checksums = ['73c7f9e9681ee45d71943b66c01cfe675b426e4816e751ed2e0b670563ca4cf3'] + +builddependencies = [ + # use same binutils version that was used when building GCCcore + ('binutils', '2.37'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('zlib', '1.2.11'), +] + +configopts = '--enable-shared' + +sanity_check_paths = { + 'files': ['bin/cubew-config', + 'lib/libcube4w.a', 'lib/libcube4w.%s' % SHLIB_EXT], + 'dirs': ['include/cubew'], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/c/Cython/Cython-0.29.33-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/Cython/Cython-0.29.33-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..c60a84380db --- /dev/null +++ b/easybuild/easyconfigs/c/Cython/Cython-0.29.33-GCCcore-11.3.0.eb @@ -0,0 +1,38 @@ +easyblock = 'PythonPackage' + +name = 'Cython' +version = '0.29.33' + +homepage = 'https://cython.org/' +description = """ +Cython is an optimising static compiler for both the Python programming +language and the extended Cython programming language (based on Pyrex). +""" +docurls = [ + 'https://cython.org/#documentation', + 'https://github.com/cython/cython', +] + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [('binutils', '2.38')] + +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +sources = [SOURCE_TAR_GZ] +checksums = ['5040764c4a4d2ce964a395da24f0d1ae58144995dab92c6b96f44c3f4d72286a'] + +sanity_check_paths = { + 'files': ['bin/cygdb', 'bin/cython', 'bin/cythonize'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'cython --version', +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/c/canu/canu-2.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/canu/canu-2.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..2405338fec7 --- /dev/null +++ b/easybuild/easyconfigs/c/canu/canu-2.2-GCCcore-11.3.0.eb @@ -0,0 +1,40 @@ +easyblock = 'MakeCp' + +name = 'canu' +version = '2.2' + +homepage = 'https://canu.readthedocs.io' +description = "Canu is a fork of the Celera Assembler designed for high-noise single-molecule sequencing" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/marbl/canu/releases/download/v%(version)s/'] +sources = ['canu-%(version)s.tar.xz'] +checksums = ['e4d0c7b82149114f442ccd39e18f7fe2061c63b28d53700ad896e022b73b7404'] + +builddependencies = [ + ('binutils', '2.38'), + # Makefile checks git version, before making (futile) attempt to update git submodules + ('git', '2.36.0', '-nodocs'), +] + +dependencies = [ + ('Java', '11', '', SYSTEM), + ('Perl', '5.34.1'), + ('gnuplot', '5.4.4'), +] + +start_dir = 'src' + +files_to_copy = ['build/bin', 'build/lib', 'build/share', 'README*'] + +sanity_check_paths = { + 'files': ['bin/bogart', 'bin/canu', 'bin/meryl', 'bin/overlapPair', 'lib/libcanu.a'], + 'dirs': ['lib/site_perl', 'share'], +} +sanity_check_commands = [ + "canu -version", + "canu -options", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..6db953d76b1 --- /dev/null +++ b/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,54 @@ +easyblock = 'PythonBundle' + +name = 'chemprop' +version = '1.5.2' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://github.com/chemprop/chemprop' +description = 'Message Passing Neural Networks for Molecule Property Prediction' + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('tensorboardX', '2.5.1'), + ('xarray', '2022.6.0'), + ('Hyperopt', '0.2.7'), + ('Flask', '2.2.2'), + ('PyTorch', '1.12.0', versionsuffix), + ('matplotlib', '3.5.2'), + ('RDKit', '2022.09.4'), + ('CUDA', '11.7.0', '', SYSTEM), + ('cuDNN', '8.4.1.50', versionsuffix, SYSTEM) +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('packaging', '20.4', { + 'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'], + }), + ('pandas_flavor', '0.2.0', { + 'checksums': ['7871655816de22dc766e916697ccc67449e1863c090ef5fd40d4d0fbd056e489'], + }), + ('mypy_extensions', '1.0.0', { + 'checksums': ['75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782'], + }), + ('typing_inspect', '0.8.0', { + 'checksums': ['8b1ff0c400943b6145df8119c41c244ca8207f1f10c9c057aeed1560e4806e3d'], + }), + ('typed-argument-parser', '1.7.2', { + 'modulename': 'tap', + 'checksums': ['4e44bc79010391cd9dec4b110e1474fedc8919138e93ca91222ea6b3b360daee'], + }), + (name, version, { + 'source_urls': ['https://github.com/chemprop/chemprop/archive/refs/tags/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['7ce6f71688291ffbe45728a605be9fda354f4cc30410bbe64511cd1a55b9bfb8'], + }), +] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a.eb b/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a.eb new file mode 100644 index 00000000000..dae50013213 --- /dev/null +++ b/easybuild/easyconfigs/c/chemprop/chemprop-1.5.2-foss-2022a.eb @@ -0,0 +1,51 @@ +easyblock = 'PythonBundle' + +name = 'chemprop' +version = '1.5.2' + +homepage = 'https://github.com/chemprop/chemprop' +description = 'Message Passing Neural Networks for Molecule Property Prediction' + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('tensorboardX', '2.5.1'), + ('xarray', '2022.6.0'), + ('Hyperopt', '0.2.7'), + ('Flask', '2.2.2'), + ('PyTorch', '1.12.0'), + ('matplotlib', '3.5.2'), + ('RDKit', '2022.09.4') +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('packaging', '20.4', { + 'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'], + }), + ('pandas_flavor', '0.2.0', { + 'checksums': ['7871655816de22dc766e916697ccc67449e1863c090ef5fd40d4d0fbd056e489'], + }), + ('mypy_extensions', '1.0.0', { + 'checksums': ['75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782'], + }), + ('typing_inspect', '0.8.0', { + 'checksums': ['8b1ff0c400943b6145df8119c41c244ca8207f1f10c9c057aeed1560e4806e3d'], + }), + ('typed-argument-parser', '1.7.2', { + 'modulename': 'tap', + 'checksums': ['4e44bc79010391cd9dec4b110e1474fedc8919138e93ca91222ea6b3b360daee'], + }), + (name, version, { + 'source_urls': ['https://github.com/chemprop/chemprop/archive/refs/tags/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['7ce6f71688291ffbe45728a605be9fda354f4cc30410bbe64511cd1a55b9bfb8'], + }), +] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/c/cimfomfa/cimfomfa-22.273-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/cimfomfa/cimfomfa-22.273-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..dce95d1c54a --- /dev/null +++ b/easybuild/easyconfigs/c/cimfomfa/cimfomfa-22.273-GCCcore-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'ConfigureMake' + +name = 'cimfomfa' +version = '22.273' + +homepage = 'https://github.com/micans/cimfomfa' +description = """This library supports both MCL, a cluster algorithm for graphs, and zoem, a +macro/DSL language. It supplies abstractions for memory management, I/O, +associative arrays, strings, heaps, and a few other things. The string library +has had heavy testing as part of zoem. Both understandably and regrettably I +chose long ago to make it C-string-compatible, hence nul bytes may not be part +of a string. At some point I hope to rectify this, perhaps unrealistically.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +# The Github repo only has earlier tags +source_urls = ['https://micans.org/mcl/src/'] +sources = ['%(namelower)s-%(version_major)s-%(version_minor)s.tar.gz'] +checksums = ['b0f0549fda1d288ddd22a2675581636a6f4bde0f01e956fcf452d0f815b4964f'] + +builddependencies = [ + ('binutils', '2.38'), + ('Autotools', '20220317'), +] + +preconfigopts = 'autoreconf -i -f &&' + +sanity_check_paths = { + 'files': ['lib/libtingea.%s' % x for x in ('a', SHLIB_EXT)], + 'dirs': ['include/tingea'] +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/code-server/code-server-4.9.1.eb b/easybuild/easyconfigs/c/code-server/code-server-4.9.1.eb new file mode 100644 index 00000000000..2b8d9965a8c --- /dev/null +++ b/easybuild/easyconfigs/c/code-server/code-server-4.9.1.eb @@ -0,0 +1,20 @@ +name = 'code-server' +version = '4.9.1' + +homepage = 'https://github.com/cdr/code-server' +description = """Run VS Code on any machine anywhere and access it in the browser.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/cdr/code-server/releases/download/v%(version)s/'] +sources = ['code-server-%(version)s-linux-%(mapped_arch)s.tar.gz'] +checksums = [ + { + 'code-server-%(version)s-linux-amd64.tar.gz': + '3ea79c9dc03544ea06abe7da660c1bc0e4376337070211d98ffa8c33889cd57e', + 'code-server-%(version)s-linux-arm64.tar.gz': + '6e9fedb726eb13b5ef60a77bf16a1ee9911684b7e211e90eee7a0e9e82bac9e4', + } +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/c/conan/conan-1.58.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/conan/conan-1.58.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..705bdc29700 --- /dev/null +++ b/easybuild/easyconfigs/c/conan/conan-1.58.0-GCCcore-11.3.0.eb @@ -0,0 +1,61 @@ +easyblock = 'PythonBundle' + +name = 'conan' +version = '1.58.0' + +homepage = 'https://conan.io' +description = "Decentralized, open-source (MIT), C/C++ package manager." + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('PyYAML', '6.0'), + ('tqdm', '4.64.0'), +] + +use_pip = True + +exts_list = [ + ('bottle', '0.12.23', { + 'checksums': ['683de3aa399fb26e87b274dbcf70b1a651385d459131716387abdc3792e04167'], + }), + ('distro', '1.7.0', { + 'checksums': ['151aeccf60c216402932b52e40ee477a939f8d58898927378a02abbe852c1c39'], + }), + ('fasteners', '0.18', { + 'checksums': ['cb7c13ef91e0c7e4fe4af38ecaf6b904ec3f5ce0dda06d34924b6b74b869d953'], + }), + ('node-semver', '0.6.1', { + 'checksums': ['4016f7c1071b0493f18db69ea02d3763e98a633606d7c7beca811e53b5ac66b7'], + 'modulename': 'semver', + }), + ('patch-ng', '1.17.4', { + 'checksums': ['627abc5bd723c8b481e96849b9734b10065426224d4d22cd44137004ac0d4ace'], + }), + ('pluginbase', '1.0.1', { + 'checksums': ['ff6c33a98fce232e9c73841d787a643de574937069f0d18147028d70d7dee287'], + }), + ('PyJWT', '2.6.0', { + 'checksums': ['69285c7e31fc44f68a1feb309e948e0df53259d579295e6cfe2b1792329f05fd'], + 'modulename': 'jwt', + }), + (name, version, { + 'checksums': ['001039c40b523ac3b26bb675eb90887760b06c657a0d10d60157e382ba2f9b73'], + }), +] + +sanity_check_paths = { + 'files': ['bin/conan'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["conan --help"] + +sanity_pip_check = True + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/c/configurable-http-proxy/configurable-http-proxy-4.5.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/configurable-http-proxy/configurable-http-proxy-4.5.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..7ae94e8d06f --- /dev/null +++ b/easybuild/easyconfigs/c/configurable-http-proxy/configurable-http-proxy-4.5.3-GCCcore-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'Binary' + +name = 'configurable-http-proxy' +version = '4.5.3' + +homepage = 'https://github.com/jupyterhub/configurable-http-proxy' +description = """HTTP proxy for node.js including a REST API for updating the routing table. + Developed as a part of the Jupyter Hub multi-user server.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = { + ('binutils', '2.38'), +} + +dependencies = [ + ('nodejs', '16.15.1'), +] + +source_urls = ['https://github.com/jupyterhub/configurable-http-proxy/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['b3bb67baa097ff670ad4e3c7770ccd5468f4fb56a91d91b735c9b8bdecee935e'] + +install_cmd = 'npm install --no-package-lock -g --prefix %(installdir)s %(version)s.tar.gz' + +sanity_check_paths = { + 'files': ['bin/configurable-http-proxy'], + 'dirs': [], +} + +sanity_check_commands = ['%(name)s --version'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/c/cooler/cooler-0.9.1-foss-2022a.eb b/easybuild/easyconfigs/c/cooler/cooler-0.9.1-foss-2022a.eb new file mode 100644 index 00000000000..75afbccdbac --- /dev/null +++ b/easybuild/easyconfigs/c/cooler/cooler-0.9.1-foss-2022a.eb @@ -0,0 +1,49 @@ +easyblock = 'PythonBundle' + +name = 'cooler' +version = '0.9.1' + +homepage = 'https://open2c.github.io/cooler' +description = """Cooler is a support library for a storage format, also called cooler, used to store + genomic interaction data of any size, such as Hi-C contact matrices.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('h5py', '3.7.0'), + ('PyYAML', '6.0'), + ('pyfaidx', '0.7.1'), +] + +use_pip = True + +exts_list = [ + # cooler 0.9.1 requires setuptools >= 64.0 + ('setuptools', '67.2.0', { + 'checksums': ['b440ee5f7e607bb8c9de15259dba2583dd41a38879a7abc1d43a71c59524da48'], + }), + ('asciitree', '0.3.3', { + 'checksums': ['4aa4b9b649f85e3fcb343363d97564aa1fb62e249677f2e18a96765145cc0f6e'], + }), + ('toolz', '0.12.0', { + 'checksums': ['88c570861c440ee3f2f6037c4654613228ff40c93a6c25e0eba70d17282c6194'], + }), + ('cytoolz', '0.12.1', { + 'checksums': ['fc33909397481c90de3cec831bfb88d97e220dc91939d996920202f184b4648e'], + }), + ('dill', '0.3.6', { + 'checksums': ['e5db55f3687856d8fbdab002ed78544e1c4559a130302693d839dfe8f93f2373'], + }), + ('multiprocess', '0.70.14', { + 'checksums': ['3eddafc12f2260d27ae03fe6069b12570ab4764ab59a75e81624fac453fbf46a'], + }), + (name, version, { + 'checksums': ['e29ee54797c71c5e3af520772e32d664e7fd09318f15c318777dd62125b15731'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/c/cppy/cppy-1.2.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/c/cppy/cppy-1.2.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..ab70c069ba6 --- /dev/null +++ b/easybuild/easyconfigs/c/cppy/cppy-1.2.1-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'PythonPackage' + +name = 'cppy' +version = '1.2.1' + +homepage = "https://github.com/nucleic/cppy" +description = """A small C++ header library which makes it easier to write +Python extension modules. The primary feature is a PyObject smart pointer +which automatically handles reference counting and provides convenience +methods for performing common object operations.""" + + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [('binutils', '2.39')] + +dependencies = [ + ('Python', '3.10.8'), +] + +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['83b43bf17b1085ac15c5debdb42154f138b928234b21447358981f69d0d6fe1b'] + +download_dep_fail = True +sanity_pip_check = True +use_pip = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/c/crossguid/crossguid-20190529-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/crossguid/crossguid-20190529-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..3a066943a85 --- /dev/null +++ b/easybuild/easyconfigs/c/crossguid/crossguid-20190529-GCCcore-11.3.0.eb @@ -0,0 +1,55 @@ +# Contribution from Imperial College London, UK +# uploaded by J. Sassmannshausen + +easyblock = 'CMakeMake' + +name = 'crossguid' +local_commit = 'ca1bf4b' +version = '20190529' + +homepage = 'https://github.com/graeme-hill/crossguid' +description = """ +CrossGuid is a minimal, cross platform, C++ GUID library. +It uses the best native GUID/UUID generator on the given platform and has a +generic class for parsing, stringifying, and comparing IDs. +The guid generation technique is determined by your platform:""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/graeme-hill/crossguid/archive/%s' % local_commit] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +patches = ['crossguid-20190529_fix_libuuid.patch'] + +checksums = [ + '6be27e0b3a4907f0cd3cfadec255ee1b925569e1bd06e67a4d2f4267299b69c4', # crossguid-20190529.tar.gz + '9ee0f76e18b465ec93364d44d2adb7643081a5b5eee4524a14544472581d7782', # crossguid-20190529_fix_libuuid.patch +] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), +] + +dependencies = [ + ('util-linux', '2.38'), +] + +# build demo +# build static and shared libraries +configopts = ["-DCROSSGUID_TESTS=ON", "-DBUILD_SHARED_LIBS=TRUE"] + +# we want to have the crossguid-test +postinstallcmds = [ + 'mkdir -p %(installdir)s/bin/', + 'cp -a crossguid-test %(installdir)s/bin/', +] + +sanity_check_paths = { + 'files': ['lib/libcrossguid.a', 'bin/crossguid-test'], + 'dirs': ['include'], +} + +sanity_check_commands = [('crossguid-test')] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/crossguid/crossguid-20190529_fix_libuuid.patch b/easybuild/easyconfigs/c/crossguid/crossguid-20190529_fix_libuuid.patch new file mode 100644 index 00000000000..d75df709152 --- /dev/null +++ b/easybuild/easyconfigs/c/crossguid/crossguid-20190529_fix_libuuid.patch @@ -0,0 +1,19 @@ +Updates the older Libuuid to LibUUID so CMake does not complain +Author: J. Sassmannshausen +diff --git a/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681.orig/CMakeLists.txt b/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681/CMakeLists.txt +index 76b5a62..03291c5 100644 +--- a/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681.orig/CMakeLists.txt ++++ b/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681/CMakeLists.txt +@@ -30,7 +30,7 @@ elseif(ANDROID) + # GUID_ANDROID is used in the headers, so make PUBLIC + target_compile_definitions(crossguid PUBLIC GUID_ANDROID) + else() +- find_package(Libuuid REQUIRED) ++ find_package(LibUUID REQUIRED) + if (NOT LIBUUID_FOUND) + message(FATAL_ERROR + "You might need to run 'sudo apt-get install uuid-dev' or similar") +diff --git a/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681.orig/cmake/FindLibuuid.cmake b/crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681/cmake/FindLibUUID.cmake +similarity index 100% +rename from crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681.orig/cmake/FindLibuuid.cmake +rename to crossguid-ca1bf4b810e2d188d04cb6286f957008ee1b7681/cmake/FindLibUUID.cmake diff --git a/easybuild/easyconfigs/c/csvkit/csvkit-1.1.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/c/csvkit/csvkit-1.1.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..4f56df24c1c --- /dev/null +++ b/easybuild/easyconfigs/c/csvkit/csvkit-1.1.0-GCCcore-11.3.0.eb @@ -0,0 +1,89 @@ +easyblock = 'PythonBundle' + +name = 'csvkit' +version = '1.1.0' + +homepage = 'https://github.com/wireservice/csvkit' +description = """csvkit is a suite of command-line tools for converting to and working with CSV, + the king of tabular file formats.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38') +] + +dependencies = [ + ('Python', '3.10.4'), + ('openpyxl', '3.0.10'), +] + +use_pip = True +sanity_pip_check = True + +fix_python_shebang_for = ['bin/*'] + +exts_list = [ + ('pytimeparse', '1.1.8', { + 'checksums': ['e86136477be924d7e670646a98561957e8ca7308d44841e21f5ddea757556a0a'], + }), + ('parsedatetime', '2.6', { + 'checksums': ['4cb368fbb18a0b7231f4d76119165451c8d2e35951455dfee97c62a87b04d455'], + }), + ('isodate', '0.6.1', { + 'checksums': ['48c5881de7e8b0a0d648cb024c8062dc84e7b840ed81e864c7614fd3c127bde9'], + }), + ('text-unidecode', '1.3', { + 'checksums': ['bad6603bb14d279193107714b288be206cac565dfa49aa5b105294dd5c4aab93'], + }), + ('python-slugify', '8.0.0', { + 'modulename': 'slugify', + 'checksums': ['f1da83f3c7ab839b3f84543470cd95bdb5a81f1a0b80fed502f78b7dca256062'], + }), + ('leather', '0.3.4', { + 'checksums': ['b43e21c8fa46b2679de8449f4d953c06418666dc058ce41055ee8a8d3bb40918'], + }), + ('agate', '1.7.1', { + 'checksums': ['eadf46d980168b8922d5d396d6258eecd5e7dbef7e6f0c0b71e968545ea96389'], + }), + ('olefile', '0.46', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['133b031eaf8fd2c9399b78b8bc5b8fcbe4c31e85295749bb17a87cba8f3c3964'], + }), + ('agate-excel', '0.2.5', { + 'modulename': 'agateexcel', + 'checksums': ['62315708433108772f7f610ca769996b468a4ead380076dbaf6ffe262831b153'], + }), + ('dbfread', '2.0.7', { + 'checksums': ['07c8a9af06ffad3f6f03e8fe91ad7d2733e31a26d2b72c4dd4cfbae07ee3b73d'], + }), + ('agate-dbf', '0.2.2', { + 'modulename': 'agatedbf', + 'checksums': ['589682b78c5c03f2dc8511e6e3edb659fb7336cd118e248896bb0b44c2f1917b'], + }), + ('greenlet', '2.0.2', { + 'checksums': ['e7c8dc13af7db097bed64a051d2dd49e9f0af495c26995c00a9ee842690d34c0'], + }), + ('SQLAlchemy', '1.4.46', { + 'checksums': ['6913b8247d8a292ef8315162a51931e2b40ce91681f1b6f18f697045200c4a30'], + }), + ('agate-sql', '0.5.9', { + 'modulename': 'agatesql', + 'checksums': ['30b642a32a5b671161abef9e8ec36352f2e78a24ce849054edac6946d8b9ddc6'], + }), + (name, version, { + 'checksums': ['ad836b4ebf17674284ec94e2adeb9bea97367c9c7310187c2d8e2e3f1ded9c13'], + }), +] + +local_binaries = ['in2csv', 'sql2csv', 'csvclean', 'csvcut', 'csvgrep', 'csvjoin', 'csvsort', 'csvstack', 'csvformat', + 'csvjson', 'csvlook', 'csvpy', 'csvsql', 'csvstat'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_binaries], + 'dirs': ['lib/python%(pyshortver)s/site-packages/'], +} + +sanity_check_commands = [('csvlook', '-h')] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/c/cuDNN/cuDNN-8.8.0.121-CUDA-12.0.0.eb b/easybuild/easyconfigs/c/cuDNN/cuDNN-8.8.0.121-CUDA-12.0.0.eb new file mode 100644 index 00000000000..3da8ab75fce --- /dev/null +++ b/easybuild/easyconfigs/c/cuDNN/cuDNN-8.8.0.121-CUDA-12.0.0.eb @@ -0,0 +1,40 @@ +name = 'cuDNN' +version = '8.8.0.121' +versionsuffix = '-CUDA-%(cudaver)s' +homepage = 'https://developer.nvidia.com/cudnn' +description = """The NVIDIA CUDA Deep Neural Network library (cuDNN) is +a GPU-accelerated library of primitives for deep neural networks.""" + +toolchain = SYSTEM + +# note: cuDNN is tied to specific to CUDA versions, +# see also https://docs.nvidia.com/deeplearning/cudnn/support-matrix/index.html#cudnn-cuda-hardware-versions +local_short_ver = '.'.join(version.split('.')[:3]) +local_cuda_major = '12' + +source_urls = [ + 'https://developer.download.nvidia.com/compute/cudnn/redist/cudnn/linux-%(cudnnarch)s/' +] +sources = ['%%(namelower)s-linux-%%(cudnnarch)s-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major] +checksums = [{ + '%%(namelower)s-linux-ppc64le-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major: + 'cd41ab8b61f5beb54e32c3668ecd311ce926c39006fba256b053dd7d248419d4', + '%%(namelower)s-linux-sbsa-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major: + 'fc668519a8344e9d05335bad4bc5d23a504cdc7579aea41f12d6aa0f3079e709', + '%%(namelower)s-linux-x86_64-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major: + 'a0792b666caaf593a9dd4130979578fd3a78230f4407645c295700ef8e7aaaf2', +}] + +dependencies = [('CUDA', '12.0.0')] + +sanity_check_paths = { + 'files': [ + 'include/cudnn.h', 'lib64/libcudnn_adv_infer_static.a', 'lib64/libcudnn_adv_train_static.a', + 'lib64/libcudnn_cnn_infer_static.a', 'lib64/libcudnn_cnn_train_static.a', + 'lib64/libcudnn_ops_infer_static.a', 'lib64/libcudnn_ops_train_static.a', + 'lib64/libcudnn.%s' % SHLIB_EXT + ], + 'dirs': ['include', 'lib64'], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/c/cuSPARSELt/cuSPARSELt-0.3.0.3-CUDA-11.4.1.eb b/easybuild/easyconfigs/c/cuSPARSELt/cuSPARSELt-0.3.0.3-CUDA-11.4.1.eb new file mode 100644 index 00000000000..bec7936a183 --- /dev/null +++ b/easybuild/easyconfigs/c/cuSPARSELt/cuSPARSELt-0.3.0.3-CUDA-11.4.1.eb @@ -0,0 +1,26 @@ +easyblock = 'Tarball' + +name = 'cuSPARSELt' +version = '0.3.0.3' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://docs.nvidia.com/cuda/cusparselt/index.html' +description = """NVIDIA cuSPARSELt is a high-performance CUDA library dedicated to general matrix-matrix operations in +which at least one operand is a sparse matrix""" + +toolchain = SYSTEM + +source_urls = ['https://developer.download.nvidia.com/compute/cusparselt/redist/libcusparse-lt/linux-x86_64/'] +sources = ['libcusparse_lt-linux-x86_64-%(version)s-archive.tar.xz'] +checksums = ['46b258c2c333f7324e03bdf6b13576be6153b1218fb531025631650e36515f45'] + +dependencies = [('CUDA', '11.4.1')] + +sanity_check_paths = { + 'files': ['include/cusparseLt.h', + 'lib/libcusparseLt.%s' % SHLIB_EXT, + 'lib/libcusparseLt_static.a'], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/cuTENSOR/cuTENSOR-1.6.1.5-CUDA-11.4.1.eb b/easybuild/easyconfigs/c/cuTENSOR/cuTENSOR-1.6.1.5-CUDA-11.4.1.eb new file mode 100644 index 00000000000..470b423afa8 --- /dev/null +++ b/easybuild/easyconfigs/c/cuTENSOR/cuTENSOR-1.6.1.5-CUDA-11.4.1.eb @@ -0,0 +1,33 @@ +easyblock = 'Tarball' + +name = 'cuTENSOR' +local_shortver = '1.6.1' +version = local_shortver + '.5' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://developer.nvidia.com/cutensor' +description = """The cuTENSOR Library is a GPU-accelerated tensor linear algebra library providing tensor contraction, + reduction and elementwise operations.""" + +toolchain = SYSTEM + +source_urls = ['https://developer.download.nvidia.com/compute/cutensor/redist/libcutensor/linux-x86_64/'] +sources = ['libcutensor-linux-x86_64-%(version)s-archive.tar.xz'] +checksums = ['793b425c30ffd423c4f3a2e94acaf4fcb6752264aa73b74695a002dd2fe94b1a'] + +local_cudamajver = '11' +dependencies = [('CUDA', local_cudamajver + '.4.1')] + +sanity_check_paths = { + 'files': ['include/cutensor.h', 'include/cutensor/types.h', + 'lib/%s/libcutensor.%s' % (local_cudamajver, SHLIB_EXT), + 'lib/%s/libcutensor_static.a' % local_cudamajver], + 'dirs': [], +} + +modextrapaths = { + 'LD_LIBRARY_PATH': ['lib/%s' % local_cudamajver], + 'LIBRARY_PATH': ['lib/%s' % local_cudamajver], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/c/cwltool/cwltool-3.1.20221008225030-foss-2021a.eb b/easybuild/easyconfigs/c/cwltool/cwltool-3.1.20221008225030-foss-2021a.eb new file mode 100644 index 00000000000..91182ba8816 --- /dev/null +++ b/easybuild/easyconfigs/c/cwltool/cwltool-3.1.20221008225030-foss-2021a.eb @@ -0,0 +1,108 @@ +## +# This is a contribution from SIB Swiss Institute of Bioinformatics +# Homepage: https://www.sib.swiss/research-infrastructure/competence-centers/vital-it +# +# Authors:: Sebastien Moretti +# +## + +easyblock = 'PythonBundle' + +name = 'cwltool' +version = '3.1.20221008225030' + +homepage = 'https://github.com/common-workflow-language/cwltool' +description = """Common workflow language (CWL) reference implementation.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +builddependencies = [ + ('binutils', '2.36.1'), + ('CMake', '3.20.1'), + ('make', '4.3'), + ('Check', '0.15.2'), + ('SWIG', '4.0.2'), + ('expat', '2.2.9'), + ('bzip2', '1.0.8'), + ('zlib', '1.2.11'), +] + +# The Qt5 dependency of Graphviz (required by pydot) may be long to build and +# requires a lot of disk space and memory! +dependencies = [ + ('Python', '3.9.5'), + ('typing-extensions', '3.10.0.0'), + ('pydot', '1.4.2'), + ('lxml', '4.6.3'), + ('ruamel.yaml', '0.17.21'), + ('networkx', '2.5.1'), +] + +use_pip = True + +# Fetch the tar.gz, not the whl files! +exts_list = [ + ('argcomplete', '2.0.0', { + 'checksums': ['6372ad78c89d662035101418ae253668445b391755cfe94ea52f1b9d22425b20'], + }), + ('humanfriendly', '10.0', { + 'checksums': ['6b0b831ce8f15f7300721aa49829fc4e83921a9a301cc7f606be6686a2288ddc'], + }), + ('coloredlogs', '15.0.1', { + 'checksums': ['7c991aa71a4577af2f82600d8f8f3a89f936baeaf9b50a9c197da014e5bf16b0'], + }), + ('isodate', '0.6.1', { + 'checksums': ['48c5881de7e8b0a0d648cb024c8062dc84e7b840ed81e864c7614fd3c127bde9'], + }), + ('rdflib', '6.2.0', { + 'checksums': ['62dc3c86d1712db0f55785baf8047f63731fa59b2682be03219cb89262065942'], + }), + ('mistune', '2.0.4', { + 'checksums': ['9ee0a66053e2267aba772c71e06891fa8f1af6d4b01d5e84e267b4570d4d9808'], + }), + ('schema-salad', '8.3.20230109181936', { + 'modulename': 'schema_salad', + 'checksums': ['e0fb8fbe793dda42133f374642be9f1af1651bbfb3ca37e341d8866d695de45a'], + }), + ('shellescape', '3.8.1', { + 'checksums': ['40b310b30479be771bf3ab28bd8d40753778488bd46ea0969ba0b35038c3ec26'], + }), + ('cwlformat', '2022.2.18', { + 'modulename': 'cwlformat', + 'source_tmpl': 'cwlformat-%(version)s-py3-none-any.whl', + 'checksums': ['d3e2dca192ce10e703ed4eb0bae26539db08d8ddd7c6a6fe9d1406c3f1b53cda'], + }), + ('cwl-upgrader', '1.2.4', { + 'modulename': 'cwlupgrader', + 'checksums': ['b25fc236407343d44cc830ac3f63eed395b8d872fc7e17db92cde583d4a3b2ec'], + }), + ('cwl-utils', '0.21', { + 'modulename': 'cwl_utils', + 'checksums': ['583f05010f7572f3a69310325472ccb6efc2db7f43dc6428d03552e0ffcbaaf9'], + }), + ('mypy-extensions', '0.4.3', { + 'modulename': 'mypy_extensions', + 'source_tmpl': 'mypy_extensions-%(version)s.tar.gz', + 'checksums': ['2d82818f5bb3e369420cb3c4060a7970edba416647068eb4c5343488a6c604a8'], + }), + ('prov', '1.5.1', { + 'checksums': ['7a2d72b0df43cd9c6e374d815c8ce3cd5ca371d54f98f837853ac9fcc98aee4c'], + }), + ('bagit', '1.8.1', { + 'checksums': ['37df1330d2e8640c8dee8ab6d0073ac701f0614d25f5252f9e05263409cee60c'], + }), + (name, version, { + 'checksums': ['9fbf2996ba673d83eaf28c745560f68992c08ab668eab2447957dbaaee8881b0'], + }), +] + +sanity_check_paths = { + 'files': ['bin/cwltool'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["cwltool --version"] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/c/cython-blis/cython-blis-0.9.1-foss-2022a.eb b/easybuild/easyconfigs/c/cython-blis/cython-blis-0.9.1-foss-2022a.eb new file mode 100644 index 00000000000..bbf5c1ba745 --- /dev/null +++ b/easybuild/easyconfigs/c/cython-blis/cython-blis-0.9.1-foss-2022a.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'cython-blis' +version = '0.9.1' + +homepage = 'https://github.com/explosion/cython-blis' + +description = """Fast BLAS-like operations from Python and Cython, without the tears. +Provides the Blis linear algebra routines as a self-contained Python C-extension. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('Cython', '0.29.33'), + ('SciPy-bundle', '2022.05'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +source_urls = ['https://pypi.python.org/packages/source/b/blis/'] +sources = ['blis-%(version)s.tar.gz'] +checksums = ['7ceac466801f9d97ecb34e10dded8c24cf5e0927ea7e834da1cc9d2ed3fc366f'] + +options = {'modulename': 'blis'} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0-foss-2021b.eb b/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0-foss-2021b.eb new file mode 100755 index 00000000000..c9cbb4090d8 --- /dev/null +++ b/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0-foss-2021b.eb @@ -0,0 +1,41 @@ +easyblock = 'CMakeMake' + +name = 'DBCSR' +version = '2.5.0' + +homepage = 'https://cp2k.github.io/dbcsr/develop/' +description = """DBCSR stands for Distributed Blocked Compressed Sparse Row. DBCSR is a library designed to + efficiently perform sparse matrix-matrix multiplication, among other operations.""" + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/cp2k/dbcsr/releases/download/v%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['%(name)s-%(version)s_fix-cmake.patch'] +checksums = [ + {'dbcsr-2.5.0.tar.gz': '91fda9b2502e5d0a2a6cdd5a73ef096253cc7e75bd01ba5189a4726ad86aef08'}, + {'DBCSR-2.5.0_fix-cmake.patch': 'ccb9ba93dd5bd3107a3d1c190ec8b0d8af4e2df553b31dd7b224507220823dc9'}, +] + +builddependencies = [ + ('CMake', '3.22.1'), + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('libxsmm', '1.17'), + ('Python', '3.9.6'), +] + +preconfigopts = 'export PKG_CONFIG_PATH="${PKG_CONFIG_PATH}:${EBROOTLIBXSMM}/lib" && ' +configopts = '-DUSE_SMM=libxsmm-shared -DBLA_VENDOR=FlexiBLAS' + +runtest = 'test' + +sanity_check_paths = { + 'files': ['include/dbcsr_tensor_api.mod', 'include/dbcsr.h', 'lib/libdbcsr.a'], + 'dirs': ['lib/cmake/dbcsr'], +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0_fix-cmake.patch b/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0_fix-cmake.patch new file mode 100755 index 00000000000..4711b97fb06 --- /dev/null +++ b/easybuild/easyconfigs/d/DBCSR/DBCSR-2.5.0_fix-cmake.patch @@ -0,0 +1,62 @@ +Fix finding of BLAS/LAPACK libraries and add libxsmm include directory +Patch by Simon Branford (University of Birmingham) +--- cmake/FindBLAS.cmake.orig 2023-01-16 20:06:01.198294000 +0000 ++++ cmake/FindBLAS.cmake 2023-01-16 20:15:19.521389856 +0000 +@@ -536,6 +536,22 @@ + endif() + endif() + ++# FlexiBLAS (https://github.com/mpimd-csc/flexiblas) ++if (BLA_VENDOR STREQUAL "FlexiBLAS" OR BLA_VENDOR STREQUAL "All") ++ if(NOT BLAS_LIBRARIES) ++ check_blas_libraries( ++ BLAS_LIBRARIES ++ BLAS ++ sgemm ++ "" ++ "flexiblas" ++ "" ++ "" ++ "" ++ ) ++ endif() ++endif () ++ + # OpenBLAS? (http://www.openblas.net) + if(BLA_VENDOR STREQUAL "OpenBLAS" OR BLA_VENDOR STREQUAL "All") + if(NOT BLAS_LIBRARIES) +--- cmake/FindLAPACK.cmake.orig 2023-01-16 20:05:47.292543000 +0000 ++++ cmake/FindLAPACK.cmake 2023-01-16 20:16:11.193167061 +0000 +@@ -346,6 +346,22 @@ + endif() + endif() + ++ if(BLA_VENDOR STREQUAL "FlexiBLAS" OR BLA_VENDOR STREQUAL "All") ++ if(NOT LAPACK_LIBRARIES) ++ check_lapack_libraries( ++ LAPACK_LIBRARIES ++ LAPACK ++ cheev ++ "" ++ "flexiblas" ++ "" ++ "" ++ "" ++ "${BLAS_LIBRARIES}" ++ ) ++ endif() ++ endif() ++ + # OpenBLAS? (http://www.openblas.net) + if(BLA_VENDOR STREQUAL "OpenBLAS" OR BLA_VENDOR STREQUAL "All") + if(NOT LAPACK_LIBRARIES) +--- CMakeLists.txt.orig 2023-01-16 20:08:49.531879436 +0000 ++++ CMakeLists.txt 2023-01-16 20:08:25.968847202 +0000 +@@ -158,6 +158,7 @@ + pkg_check_modules(LIBXSMM REQUIRED IMPORTED_TARGET GLOBAL libxsmmf) + endif () + endif () ++include_directories("$ENV{EBROOTLIBXSMM}/include") + + # =================================== BLAS & LAPACK, PkgConfig + find_package(LAPACK REQUIRED) # needed for some of the integrated test routines, diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-GCC-8.3.0.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-GCC-8.3.0.eb index 318ab375578..57198d99c60 100644 --- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-GCC-8.3.0.eb +++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-GCC-8.3.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'DFT-D3' version = '3.2.0' -homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english' +homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3' description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods.""" toolchain = {'name': 'GCC', 'version': '8.3.0'} -source_urls = ['https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3'] +source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'] # Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version # numbering. Also, the authors are prone (alas) to stealth upgrades, so that two # tarballs with the same version number can have different checksums. For this diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-iccifort-2020.4.304.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-iccifort-2020.4.304.eb index 113163554cd..29e0a67ce67 100644 --- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-iccifort-2020.4.304.eb +++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-iccifort-2020.4.304.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'DFT-D3' version = '3.2.0' -homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english' +homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3' description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods.""" toolchain = {'name': 'iccifort', 'version': '2020.4.304'} -source_urls = ['https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3'] +source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'] sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}] checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59'] diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2019a.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2019a.eb index 85354a2bf7e..ce6a66aa85f 100644 --- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2019a.eb +++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2019a.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'DFT-D3' version = '3.2.0' -homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english' +homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3' description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods.""" toolchain = {'name': 'intel', 'version': '2019a'} -source_urls = ['https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3'] +source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'] # Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version # numbering. Also, the authors are prone (alas) to stealth upgrades, so that two # tarballs with the same version number can have different checksums. For this diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb index 88dfa0f4cac..98c1e9d2d9b 100644 --- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb +++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'DFT-D3' version = '3.2.0' -homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english' +homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3' description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods.""" toolchain = {'name': 'intel-compilers', 'version': '2021.2.0'} -source_urls = ['https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3'] +source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'] # Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version # numbering. Also, the authors are prone (alas) to stealth upgrades, so that two # tarballs with the same version number can have different checksums. For this diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb new file mode 100644 index 00000000000..2ef036162ce --- /dev/null +++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb @@ -0,0 +1,34 @@ +easyblock = 'MakeCp' + +name = 'DFT-D3' +version = '3.2.0' + +homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3' +description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical + quantum chemical methods.""" + +toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'} + +source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'] +# Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version +# numbering. Also, the authors are prone (alas) to stealth upgrades, so that two +# tarballs with the same version number can have different checksums. For this +# reason, it is suggested to manually download and rename the tarball. The +# checksum may also need updating from time to time. +# Checksum last updated: 20 September 2018 +# Date tarball was reported to have been modified: 14 June 2016 +sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}] +checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59'] + +prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && " + +files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')] + +sanity_check_paths = { + 'files': ['bin/dftd3'], + 'dirs': [], +} + +sanity_check_commands = ['dftd3'] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb new file mode 100644 index 00000000000..9aa9bdcd151 --- /dev/null +++ b/easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb @@ -0,0 +1,138 @@ +easyblock = 'CMakeMake' + +name = 'DGL' +version = '0.9.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.dgl.ai' +description = """DGL is an easy-to-use, high performance and scalable Python package for deep learning on graphs. +DGL is framework agnostic, meaning if a deep graph model is a component of an end-to-end application, the rest +of the logics can be implemented in any major frameworks, such as PyTorch, Apache MXNet or TensorFlow.""" + +toolchain = {'name': 'foss', 'version': '2021a'} +# GCC 10.3.0 vectorizer causes errors in nanoflann on skylake and later +# and since nanoflann is just a header file we need to turn it off for anything that uses it +toolchainopts = {'vectorize': False} + +github_account = 'dmlc' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [ + { + 'download_filename': '%(version)s.tar.gz', + 'filename': '%(namelower)s-%(version)s.tar.gz', + }, + { + 'source_urls': ['https://github.com/KarypisLab/METIS/archive'], + 'download_filename': 'v5.1.1-DistDGL-v0.5.tar.gz', + 'filename': 'metis-5.1.1-DistDGL-v0.5.tar.gz', + 'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS --strip-components=1 -xf %s", + }, + { + 'source_urls': ['https://github.com/KarypisLab/GKlib/archive'], + 'download_filename': 'METIS-v5.1.1-DistDGL-0.5.tar.gz', + 'filename': 'GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz', + 'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS/GKlib --strip-components=1 -xf %s", + }, + { + 'filename': 'tensorpipe-20230206.tar.gz', + 'git_config': { + 'url': 'https://github.com/pytorch', + 'repo_name': 'tensorpipe', + 'commit': '6042f1a4cbce8eef997f11ed0012de137b317361', + 'recursive': True, + }, + 'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/tensorpipe --strip-components=1 -xf %s", + }, + # DGL really needs cub >= 1.17, CUDA 11.3 only have 1.11 + { + 'source_urls': ['https://github.com/NVIDIA/thrust/archive'], + 'download_filename': '1.17.0.tar.gz', + 'filename': 'thrust-1.17.0.tar.gz', + 'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/thrust --strip-components=1 -xf %s", + }, + { + 'source_urls': ['https://github.com/NVIDIA/cub/archive'], + 'download_filename': '1.17.0.tar.gz', + 'filename': 'cub-1.17.0.tar.gz', + 'extract_cmd': + "tar -C %(namelower)s-%(version)s/third_party/thrust/dependencies/cub --strip-components=1 -xf %s", + }, +] +patches = [ + '%(name)s-%(version)s_use_externals_instead_of_submodules.patch', +] +checksums = [ + '8d26ebb7ed976665bbf5bbd1792d8e6efb13a8fa16e5eb1efed75e07fb982e04', # dgl-0.9.1.tar.gz + 'cedf0b32d32a8496bac7eb078b2b8260fb00ddb8d50c27e4082968a01bc33331', # metis-5.1.1-DistDGL-v0.5.tar.gz + '52aa0d383d42360f4faa0ae9537ba2ca348eeab4db5f2dfd6343192d0ff4b833', # GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz + None, # tensorpipe-20230206.tar.gz + 'b02aca5d2325e9128ed9d46785b8e72366f758b873b95001f905f22afcf31bbf', # thrust-1.17.0.tar.gz + '16fd4860ae3196bc3eb08bf5754fa2a9697951ddae36dc9721e6614388893618', # cub-1.17.0.tar.gz + # DGL-0.9.1_use_externals_instead_of_submodules.patch' + '4c39420abc09d619de92ca4ee5c4472359b1f5ffe8acd898d4d665bdbeb2ce40', +] + +builddependencies = [ + ('CMake', '3.20.1'), + ('googletest', '1.11.0'), +] + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('networkx', '2.5.1'), + ('tqdm', '4.61.2'), + ('DLPack', '0.3'), + ('DMLC-Core', '0.5'), + ('Parallel-Hashmap', '1.33'), + ('nanoflann', '1.4.0'), + ('libxsmm', '1.16.2'), + ('CUDA', '11.3.1', '', SYSTEM), + ('NCCL', '2.10.3', versionsuffix), + ('PyTorch', '1.12.1', versionsuffix), +] + +_copts = [ + '-DUSE_AVX=OFF', # AVX + LIBXSMM requires libxsmm tag 1.eol + '-DBUILD_CPP_TEST=ON', + '-DUSE_CUDA=ON', # Must be "ON", as opposed to "1" or so, due to bad CMake code in DGL + '-DUSE_NCCL=ON', + '-DUSE_SYSTEM_NCCL=ON', + '-DBUILD_WITH_SHARED_NCCL=ON', + '-DUSE_FP16=ON', +] +configopts = ' '.join(_copts) + +build_shared_libs = True + +runtest = 'test' + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'easyblock': 'PythonPackage', + 'download_dep_fail': True, + 'use_pip': True, + 'sanity_pip_check': True, + 'runtest': True, +} + +exts_list = [ + ('dgl', version, { + 'modulename': False, + 'source_tmpl': '%(namelower)s-%(version)s.tar.gz', + 'start_dir': 'python', + 'use_pip': False, + 'checksums': ['8d26ebb7ed976665bbf5bbd1792d8e6efb13a8fa16e5eb1efed75e07fb982e04'], + }), +] + +sanity_check_paths = { + 'files': ['lib/libdgl.%s' % SHLIB_EXT], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +modextrapaths = { + 'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'ai' diff --git a/easybuild/easyconfigs/d/DGL/DGL-0.9.1_use_externals_instead_of_submodules.patch b/easybuild/easyconfigs/d/DGL/DGL-0.9.1_use_externals_instead_of_submodules.patch new file mode 100644 index 00000000000..371f6170a36 --- /dev/null +++ b/easybuild/easyconfigs/d/DGL/DGL-0.9.1_use_externals_instead_of_submodules.patch @@ -0,0 +1,147 @@ +commit 58b57280a7f0f6853fb7239d8f13737437f519b5 +Author: Ake Sandgren +Date: Mon Feb 13 13:40:40 2023 +0100 + + Use external EasyBuild versions of some submodules + And make sure libxsmm links with flexiblas + +diff --git a/CMakeLists.txt b/CMakeLists.txt +index 6ff98d5e..4dae1c72 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -204,21 +204,21 @@ set_property(TARGET dgl PROPERTY CXX_STANDARD 14) + + # include directories + target_include_directories(dgl PRIVATE "include") +-target_include_directories(dgl PRIVATE "third_party/dlpack/include") +-target_include_directories(dgl PRIVATE "third_party/dmlc-core/include") +-target_include_directories(dgl PRIVATE "third_party/phmap/") ++#target_include_directories(dgl PRIVATE "third_party/dlpack/include") ++#target_include_directories(dgl PRIVATE "third_party/dmlc-core/include") ++#target_include_directories(dgl PRIVATE "third_party/phmap/") + target_include_directories(dgl PRIVATE "third_party/xbyak/") + target_include_directories(dgl PRIVATE "third_party/METIS/include/") + target_include_directories(dgl PRIVATE "tensoradapter/include") +-target_include_directories(dgl PRIVATE "third_party/nanoflann/include") +-target_include_directories(dgl PRIVATE "third_party/libxsmm/include") ++#target_include_directories(dgl PRIVATE "third_party/nanoflann/include") ++#target_include_directories(dgl PRIVATE "third_party/libxsmm/include") + + + # For serialization + if (USE_HDFS) + option(DMLC_HDFS_SHARED "dgl has to build with dynamic hdfs library" ON) + endif() +-add_subdirectory("third_party/dmlc-core") ++#add_subdirectory("third_party/dmlc-core") + list(APPEND DGL_LINKER_LIBS dmlc) + set(GOOGLE_TEST 0) # Turn off dmlc-core test + +@@ -234,17 +234,7 @@ endif(NOT MSVC) + + # Compile LIBXSMM + if((NOT MSVC) AND USE_LIBXSMM) +- if(REBUILD_LIBXSMM) +- add_custom_target(libxsmm COMMAND make realclean COMMAND make -j BLAS=0 +- WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/third_party/libxsmm +- ) +- else(REBUILD_LIBXSMM) +- add_custom_target(libxsmm COMMAND make -j BLAS=0 +- WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/third_party/libxsmm +- ) +- endif(REBUILD_LIBXSMM) +- add_dependencies(dgl libxsmm) +- list(APPEND DGL_LINKER_LIBS -L${CMAKE_SOURCE_DIR}/third_party/libxsmm/lib/ xsmm) ++ list(APPEND DGL_LINKER_LIBS xsmm flexiblas) + endif((NOT MSVC) AND USE_LIBXSMM) + + if(NOT MSVC) +@@ -324,15 +314,17 @@ install(TARGETS dgl DESTINATION lib${LIB_SUFFIX}) + # Testing + if(BUILD_CPP_TEST) + message(STATUS "Build with unittest") +- add_subdirectory(./third_party/googletest) ++ #add_subdirectory(./third_party/googletest) + enable_testing() + include_directories(${gtest_SOURCE_DIR}/include ${gtest_SOURCE_DIR}) + include_directories("include") +- include_directories("third_party/dlpack/include") +- include_directories("third_party/xbyak") +- include_directories("third_party/dmlc-core/include") +- include_directories("third_party/phmap") +- include_directories("third_party/libxsmm/include") ++ #include_directories("third_party/dlpack/include") ++ if (USE_AVX) ++ include_directories("third_party/xbyak") ++ endif(USE_AVX) ++ #include_directories("third_party/dmlc-core/include") ++ #include_directories("third_party/phmap") ++ #include_directories("third_party/libxsmm/include") + file(GLOB_RECURSE TEST_SRC_FILES ${PROJECT_SOURCE_DIR}/tests/cpp/*.cc) + add_executable(runUnitTests ${TEST_SRC_FILES}) + target_link_libraries(runUnitTests gtest gtest_main) +diff --git a/include/dgl/runtime/ndarray.h b/include/dgl/runtime/ndarray.h +index cbcd79d5..db2caa16 100644 +--- a/include/dgl/runtime/ndarray.h ++++ b/include/dgl/runtime/ndarray.h +@@ -14,7 +14,7 @@ + #include + + #include "c_runtime_api.h" +-#include "dlpack/dlpack.h" ++#include + #include "serializer.h" + #include "shared_mem.h" + +diff --git a/include/dgl/zerocopy_serializer.h b/include/dgl/zerocopy_serializer.h +index 6c77c4df..53d2bfa0 100644 +--- a/include/dgl/zerocopy_serializer.h ++++ b/include/dgl/zerocopy_serializer.h +@@ -19,7 +19,7 @@ + #include + #include + +-#include "dmlc/logging.h" ++#include + + namespace dgl { + +diff --git a/include/intel/cpu_support.h b/include/intel/cpu_support.h +index 14c5f5c4..7c554f0d 100644 +--- a/include/intel/cpu_support.h ++++ b/include/intel/cpu_support.h +@@ -9,7 +9,7 @@ + #include + #include + #include +-#include "dmlc/logging.h" ++#include + #include "meta_utils.h" + #include "xbyak/xbyak.h" + #include "xbyak/xbyak_util.h" +diff --git a/src/graph/serialize/heterograph_serialize.cc b/src/graph/serialize/heterograph_serialize.cc +index ce3c8d51..6f7a75dc 100644 +--- a/src/graph/serialize/heterograph_serialize.cc ++++ b/src/graph/serialize/heterograph_serialize.cc +@@ -50,7 +50,7 @@ + #include "../heterograph.h" + #include "./graph_serialize.h" + #include "./streamwithcount.h" +-#include "dmlc/memory_io.h" ++#include + + namespace dgl { + namespace serialize { +diff --git a/src/graph/serialize/zerocopy_serializer.cc b/src/graph/serialize/zerocopy_serializer.cc +index cc3f5968..5fed2b8b 100644 +--- a/src/graph/serialize/zerocopy_serializer.cc ++++ b/src/graph/serialize/zerocopy_serializer.cc +@@ -7,7 +7,7 @@ + #include + + #include "dgl/runtime/ndarray.h" +-#include "dmlc/memory_io.h" ++#include + + namespace dgl { + diff --git a/easybuild/easyconfigs/d/DIAMOND/DIAMOND-2.1.0-GCC-11.3.0.eb b/easybuild/easyconfigs/d/DIAMOND/DIAMOND-2.1.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..6677093ea15 --- /dev/null +++ b/easybuild/easyconfigs/d/DIAMOND/DIAMOND-2.1.0-GCC-11.3.0.eb @@ -0,0 +1,25 @@ +easyblock = 'CMakeMake' + +name = 'DIAMOND' +version = '2.1.0' + +homepage = 'https://github.com/bbuchfink/diamond' +description = "Accelerated BLAST compatible local sequence aligner" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +github_account = 'bbuchfink' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['5bd04574bb454562301c10b8e2594be33a147894b173421c929939b52e251715'] + +builddependencies = [('CMake', '3.23.1')] +dependencies = [('zlib', '1.2.12')] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} +sanity_check_commands = ["%(namelower)s help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/d/DIRAC/DIRAC-22.0-intel-2021a-int64.eb b/easybuild/easyconfigs/d/DIRAC/DIRAC-22.0-intel-2021a-int64.eb new file mode 100644 index 00000000000..9ac0ca334a5 --- /dev/null +++ b/easybuild/easyconfigs/d/DIRAC/DIRAC-22.0-intel-2021a-int64.eb @@ -0,0 +1,42 @@ +easyblock = 'CMakeMake' + +name = 'DIRAC' +version = '22.0' +versionsuffix = '-int64' + +homepage = 'http://www.diracprogram.org' +description = "DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations" + +toolchain = {'name': 'intel', 'version': '2021a'} +toolchainopts = {'usempi': True, 'i8': True} + +source_urls = ['https://zenodo.org/record/6010450/files/'] +sources = ['DIRAC-%(version)s-Source.tar.gz'] +checksums = ['c8c011b5bc2ca36a2ef76b2deb911638321655fcae1d1b146cacfa1b5f783711'] + +builddependencies = [('CMake', '3.20.1')] + +dependencies = [ + ('Python', '3.9.5'), + ('HDF5', '1.10.7') +] + +configopts = '-DMKL_FLAG=sequential ' +configopts += '-DENABLE_MPI=True ' +configopts += '-DENABLE_64BIT_INTEGERS=True ' +configopts += '-DENABLE_EXATENSOR=off ' +configopts += '-DENABLE_PCMSOLVER=off ' + +pretestopts = 'export DIRAC_TMPDIR=%(builddir)s/scratch && ' +pretestopts += 'export DIRAC_MPI_COMMAND="%(mpi_cmd_prefix)s " && ' + +runtest = 'test ARGS="-R symmetry_scf_energy" ' + +sanity_check_paths = { + 'files': ['bin/pam-dirac', 'share/dirac/dirac.x'], + 'dirs': ['share/dirac/basis'], +} + +sanity_check_commands = ["pam-dirac --help"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-foss-2022b.eb b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-foss-2022b.eb new file mode 100644 index 00000000000..b69b0e9bc2d --- /dev/null +++ b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-foss-2022b.eb @@ -0,0 +1,41 @@ +easyblock = 'CMakeMake' + +name = 'DIRAC' +version = '23.0' + +homepage = 'http://www.diracprogram.org' +description = "DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://zenodo.org/record/7670749/files/'] +sources = ['DIRAC-%(version)s-Source.tgz'] +checksums = ['a0a6b6318b3cd2e3c6042221de720bb1e87eb758999e2108a48dedb9c564e1f8'] + +builddependencies = [('CMake', '3.24.3')] + +dependencies = [ + ('Python', '3.10.8'), + ('HDF5', '1.14.0') +] + +configopts = '-DMKL_FLAG=off ' +configopts += '-DMATH_LIBS="$LIBLAPACK" ' +configopts += '-DENABLE_MPI=True ' +configopts += '-DENABLE_EXATENSOR=off ' +configopts += '-DENABLE_PCMSOLVER=off ' + +pretestopts = 'export DIRAC_TMPDIR=%(builddir)s/scratch && ' +pretestopts += 'export DIRAC_MPI_COMMAND="%(mpi_cmd_prefix)s " && ' + +runtest = 'test ARGS="-R pam_test" ' + +sanity_check_paths = { + 'files': ['bin/pam-dirac', 'share/dirac/dirac.x'], + 'dirs': ['share/dirac/basis'], +} + +sanity_check_commands = ["pam-dirac --help"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b-int64.eb b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b-int64.eb new file mode 100644 index 00000000000..7f4588b4537 --- /dev/null +++ b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b-int64.eb @@ -0,0 +1,42 @@ +easyblock = 'CMakeMake' + +name = 'DIRAC' +version = '23.0' +versionsuffix = '-int64' + +homepage = 'http://www.diracprogram.org' +description = "DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations" + +toolchain = {'name': 'intel', 'version': '2022b'} +toolchainopts = {'usempi': True, 'i8': True, 'oneapi': False} + +source_urls = ['https://zenodo.org/record/7670749/files/'] +sources = ['DIRAC-%(version)s-Source.tgz'] +checksums = ['a0a6b6318b3cd2e3c6042221de720bb1e87eb758999e2108a48dedb9c564e1f8'] + +builddependencies = [('CMake', '3.24.3')] + +dependencies = [ + ('Python', '3.10.8'), + ('HDF5', '1.14.0') +] + +configopts = '-DMKL_FLAG=sequential ' +configopts += '-DENABLE_MPI=True ' +configopts += '-DENABLE_64BIT_INTEGERS=True ' +configopts += '-DENABLE_EXATENSOR=off ' +configopts += '-DENABLE_PCMSOLVER=off ' + +pretestopts = 'export DIRAC_TMPDIR=%(builddir)s/scratch && ' +pretestopts += 'export DIRAC_MPI_COMMAND="%(mpi_cmd_prefix)s " && ' + +runtest = 'test ARGS="-R symmetry_scf_energy" ' + +sanity_check_paths = { + 'files': ['bin/pam-dirac', 'share/dirac/dirac.x'], + 'dirs': ['share/dirac/basis'], +} + +sanity_check_commands = ["pam-dirac --help"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b.eb b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b.eb new file mode 100644 index 00000000000..2dba1046771 --- /dev/null +++ b/easybuild/easyconfigs/d/DIRAC/DIRAC-23.0-intel-2022b.eb @@ -0,0 +1,40 @@ +easyblock = 'CMakeMake' + +name = 'DIRAC' +version = '23.0' + +homepage = 'http://www.diracprogram.org' +description = "DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations" + +toolchain = {'name': 'intel', 'version': '2022b'} +toolchainopts = {'usempi': True, 'oneapi': False} + +source_urls = ['https://zenodo.org/record/7670749/files/'] +sources = ['DIRAC-%(version)s-Source.tgz'] +checksums = ['a0a6b6318b3cd2e3c6042221de720bb1e87eb758999e2108a48dedb9c564e1f8'] + +builddependencies = [('CMake', '3.24.3')] + +dependencies = [ + ('Python', '3.10.8'), + ('HDF5', '1.14.0') +] + +configopts = '-DMKL_FLAG=sequential ' +configopts += '-DENABLE_MPI=True ' +configopts += '-DENABLE_EXATENSOR=off ' +configopts += '-DENABLE_PCMSOLVER=off ' + +pretestopts = 'export DIRAC_TMPDIR=%(builddir)s/scratch && ' +pretestopts += 'export DIRAC_MPI_COMMAND="%(mpi_cmd_prefix)s " && ' + +runtest = 'test ARGS="-R pam_test" ' + +sanity_check_paths = { + 'files': ['bin/pam-dirac', 'share/dirac/dirac.x'], + 'dirs': ['share/dirac/basis'], +} + +sanity_check_commands = ["pam-dirac --help"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/DLPack/DLPack-0.3-GCC-10.3.0.eb b/easybuild/easyconfigs/d/DLPack/DLPack-0.3-GCC-10.3.0.eb new file mode 100644 index 00000000000..c487f04f841 --- /dev/null +++ b/easybuild/easyconfigs/d/DLPack/DLPack-0.3-GCC-10.3.0.eb @@ -0,0 +1,26 @@ +easyblock = 'CMakeMake' + +name = 'DLPack' +version = '0.3' + +homepage = 'https://dmlc.github.io/dlpack/latest/' +description = """DLPack is a stable in-memory data structure for an ndarray +system to interact with a variety of frameworks.""" + +toolchain = {'name': 'GCC', 'version': '10.3.0'} + +github_account = 'dmlc' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['703149f5b39ead42cc734c03c7c4bd581fcad1c5a3939e7a4b5bc82f54c3c32a'] + +builddependencies = [ + ('CMake', '3.20.1'), +] + +sanity_check_paths = { + 'files': ['include/dlpack/dlpack.h', 'lib/cmake/dlpack/dlpackConfig.cmake'], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/d/DMLC-Core/DMLC-Core-0.5-GCC-10.3.0.eb b/easybuild/easyconfigs/d/DMLC-Core/DMLC-Core-0.5-GCC-10.3.0.eb new file mode 100644 index 00000000000..cbae873b66e --- /dev/null +++ b/easybuild/easyconfigs/d/DMLC-Core/DMLC-Core-0.5-GCC-10.3.0.eb @@ -0,0 +1,38 @@ +easyblock = 'CMakeMake' + +name = 'DMLC-Core' +version = '0.5' + +homepage = 'https://dmlc-core.readthedocs.io/en/latest' +description = """DMLC-Core is the backbone library to support all DMLC +projects, offers the bricks to build efficient and scalable distributed +machine learning libraries.""" + +toolchain = {'name': 'GCC', 'version': '10.3.0'} + +github_account = 'dmlc' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['cd97475ae1ecf561a1cb1129552f9889d52b11b3beb4c56e5345d007d5020ece'] + +builddependencies = [ + ('CMake', '3.20.1'), + ('googletest', '1.11.0'), +] + +_copts = [ + '-DUSE_CXX14_IF_AVAILABLE=ON', + '-DGOOGLE_TEST=ON', +] +configopts = ' '.join(_copts) + +build_shared_libs = True + +runtest = 'test' + +sanity_check_paths = { + 'files': ['include/dmlc/common.h', 'lib/cmake/dmlc/dmlc-config.cmake', 'lib/libdmlc.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/d/DensPart/DensPart-20220603-intel-2022a.eb b/easybuild/easyconfigs/d/DensPart/DensPart-20220603-intel-2022a.eb new file mode 100644 index 00000000000..d1e388e8183 --- /dev/null +++ b/easybuild/easyconfigs/d/DensPart/DensPart-20220603-intel-2022a.eb @@ -0,0 +1,45 @@ +easyblock = 'PythonPackage' + +name = 'DensPart' +version = '20220603' +local_commit = '9bfd1e2' + +homepage = 'https://github.com/theochem/denspart' +description = "Atoms-in-molecules density partitioning schemes based on stockholder recipe" + +toolchain = {'name': 'intel', 'version': '2022a'} + +source_urls = ['https://github.com/theochem/denspart/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['e2014368da19503aead56c176da0d6ec00ce13ea62d0cefde69cdfd06e1fcccd'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('iodata', '1.0.0a2'), + ('gbasis', '20210904'), + ('grid', '20220610'), + ('ASE', '3.22.1'), # required by denspart-from-gpaw + ('GPAW', '22.8.0'), # required by denspart-from-gpaw + ('PLAMS', '1.5.1'), # provides scm.plams, required by denspart-from-adf +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/denspart%s' % x for x in ['', '-from-adf', '-from-gpaw', '-from-horton3', '-write-extxyz']], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "denspart -h", + "denspart-from-adf -h", + "denspart-from-gpaw -h", + "denspart-from-horton3 -h", + "denspart-write-extxyz -h", +] + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/d/Deprecated/Deprecated-1.2.13-foss-2022a.eb b/easybuild/easyconfigs/d/Deprecated/Deprecated-1.2.13-foss-2022a.eb new file mode 100644 index 00000000000..2aebc2250e4 --- /dev/null +++ b/easybuild/easyconfigs/d/Deprecated/Deprecated-1.2.13-foss-2022a.eb @@ -0,0 +1,29 @@ +# author: Denis Kristak (INUITS) +easyblock = 'PythonBundle' + +name = 'Deprecated' +version = '1.2.13' + +homepage = 'https://github.com/tantale/deprecated' +description = "If you need to mark a function or a method as deprecated, you can use the @deprecated decorator." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), +] + + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('wrapt', '1.12.1', { + 'checksums': ['b62ffa81fb85f4332a4f609cab4ac40709470da05643a082ec1eb88e6d9b97d7'], + }), + (name, version, { + 'checksums': ['43ac5335da90c31c24ba028af536a91d41d53f9e6901ddb021bcc572ce44e38d'], + }), +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/d/DoubletFinder/DoubletFinder-2.0.3-20230131-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/d/DoubletFinder/DoubletFinder-2.0.3-20230131-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..22ef8e3e6ba --- /dev/null +++ b/easybuild/easyconfigs/d/DoubletFinder/DoubletFinder-2.0.3-20230131-foss-2022a-R-4.2.1.eb @@ -0,0 +1,29 @@ +easyblock = 'RPackage' + +name = 'DoubletFinder' +local_commit = '67fb8b5' +# see DESCRIPTION to determine version, +# but add date stamp of commit since version is not always bumped +version = '2.0.3-20230131' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/chris-mcginnis-ucsf/DoubletFinder' +description = "R package for detecting doublets in single-cell RNA sequencing data" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/chris-mcginnis-ucsf/DoubletFinder/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['9f3233a3d3a668baca6e8b2a32e3d13394cdb078b9db95a3a3e044b48240e444'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/d/Drake/Drake-1.0.3-Java-1.8.eb b/easybuild/easyconfigs/d/Drake/Drake-1.0.3-Java-1.8.eb index 0c573b000c4..2f250520701 100644 --- a/easybuild/easyconfigs/d/Drake/Drake-1.0.3-Java-1.8.eb +++ b/easybuild/easyconfigs/d/Drake/Drake-1.0.3-Java-1.8.eb @@ -17,7 +17,7 @@ checksums = ['c9c5b109a900b6f30257425feee7a4e05ef11cc34cf227b04207a2f8645316af'] dependencies = [('Java', '1.8')] postinstallcmds = [ - 'echo java -cp \$EBROOTDRAKE/drake.jar drake.core \"\$@\" > %(installdir)s/drake', + r'echo java -cp \$EBROOTDRAKE/drake.jar drake.core \"\$@\" > %(installdir)s/drake', 'chmod +x %(installdir)s/drake', ] diff --git a/easybuild/easyconfigs/d/dRep/dRep-3.4.2-foss-2022a.eb b/easybuild/easyconfigs/d/dRep/dRep-3.4.2-foss-2022a.eb new file mode 100644 index 00000000000..4ef780769ef --- /dev/null +++ b/easybuild/easyconfigs/d/dRep/dRep-3.4.2-foss-2022a.eb @@ -0,0 +1,56 @@ +easyblock = 'PythonBundle' + +name = 'dRep' +version = '3.4.2' + +homepage = 'https://drep.readthedocs.io/en/latest/' +description = """dRep is a python program which performs rapid pair-wise comparison of genome sets. +One of it’s major purposes is for genome de-replication, but it can do a lot more.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Biopython', '1.79'), + ('Seaborn', '0.12.1'), + ('matplotlib', '3.5.2'), + ('scikit-learn', '1.1.2'), + ('tqdm', '4.64.0'), + ('Mash', '2.3'), + ('MUMmer', '4.0.0rc1'), + ('FastANI', '1.33'), + ('CheckM', '1.2.2'), + ('ANIcalculator', '1.0'), + ('prodigal', '2.6.3'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'source_urls': ['https://github.com/MrOlm/%(namelower)s/archive'], + 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['9c02114a7df6d2de5810617a6715a770aee70872b293c4bd5c8076735d62e4e0'], + }), +] + +sanity_pip_check = True + +local_binaries = ['dRep', 'parse_stb.py', 'ScaffoldLevel_dRep.py'] + +sanity_check_paths = { + 'files': ['bin/' + x for x in local_binaries], + 'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'], +} + +sanity_check_commands = [ + 'parse_stb.py -h', + 'ScaffoldLevel_dRep.py -h', + 'dRep -h', + # fail in case any dependency reports an ERROR, except for centrifuge + # (which is not used anymore according to the installation documentation) + '! dRep check_dependencies | grep "ERROR" | grep -v "centrifuge"', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/d/dclone/dclone-2.3-0-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/d/dclone/dclone-2.3-0-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..7e26f246617 --- /dev/null +++ b/easybuild/easyconfigs/d/dclone/dclone-2.3-0-foss-2022a-R-4.2.1.eb @@ -0,0 +1,30 @@ +easyblock = 'RPackage' + +name = 'dclone' +version = '2.3-0' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://cran.r-project.org/web/packages/dclone' +description = """Low level functions for implementing maximum likelihood estimating procedures for complex models + using data cloning and Bayesian Markov chain Monte Carlo methods""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [ + 'https://cran.r-project.org/src/contrib/Archive/%(name)s', # package archive + 'https://cran.r-project.org/src/contrib/', # current version of packages +] +sources = ['%(name)s_%(version)s.tar.gz'] +checksums = ['50ff2f3f5b9c72b16a58e61d4f42af4e782ee44da83a5778ce1ada6af5872b70'] + +dependencies = [ + ('R', '4.2.1'), + ('rjags', '4-13', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/d/decona/decona-0.1.2-foss-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/d/decona/decona-0.1.2-foss-2019b-Python-3.7.4.eb index 72c6da312d2..c46fc2155b7 100644 --- a/easybuild/easyconfigs/d/decona/decona-0.1.2-foss-2019b-Python-3.7.4.eb +++ b/easybuild/easyconfigs/d/decona/decona-0.1.2-foss-2019b-Python-3.7.4.eb @@ -21,7 +21,7 @@ install_cmd += "mkdir %(installdir)s/bin && cp -a decona/bin/decona %(installdir dependencies = [ ('Python', '3.7.4'), - ('nanofilt', '2.6.0', versionsuffix), + ('NanoFilt', '2.6.0', versionsuffix), ('qcat', '1.1.0', versionsuffix), ('CD-HIT', '4.8.1'), ('minimap2', '2.17'), diff --git a/easybuild/easyconfigs/d/dill/dill-0.3.6-GCCcore-11.3.0.eb b/easybuild/easyconfigs/d/dill/dill-0.3.6-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..377eb58517a --- /dev/null +++ b/easybuild/easyconfigs/d/dill/dill-0.3.6-GCCcore-11.3.0.eb @@ -0,0 +1,27 @@ +# This easyconfig was created by Simon Branford of the BEAR Software team at the University of Birmingham. +easyblock = 'PythonPackage' + +name = 'dill' +version = '0.3.6' + +homepage = 'https://pypi.org/project/dill/' +description = """dill extends python's pickle module for serializing and de-serializing python objects to the majority + of the built-in python types. Serialization is the process of converting an object to a byte stream, and the inverse + of which is converting a byte stream back to on python object hierarchy.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['e5db55f3687856d8fbdab002ed78544e1c4559a130302693d839dfe8f93f2373'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/d/dm-tree/dm-tree-0.1.8-GCCcore-11.3.0.eb b/easybuild/easyconfigs/d/dm-tree/dm-tree-0.1.8-GCCcore-11.3.0.eb new file mode 100755 index 00000000000..94b5023db0f --- /dev/null +++ b/easybuild/easyconfigs/d/dm-tree/dm-tree-0.1.8-GCCcore-11.3.0.eb @@ -0,0 +1,29 @@ +easyblock = 'PythonPackage' + +name = 'dm-tree' +version = '0.1.8' + +homepage = 'https://github.com/deepmind/tree' +description = """dm-tree provides tree, a library for working with nested data structures. In a way, +tree generalizes the builtin map function which only supports flat sequences, and +allows to apply a function to each "leaf" preserving the overall structure.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCELOWER_TAR_GZ] +checksums = ['0fcaabbb14e7980377439e7140bd05552739ca5e515ecb3119f234acee4b9430'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), +] +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True + +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'tree'} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/d/dorado/dorado-0.1.1-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/d/dorado/dorado-0.1.1-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..fd5b9dab93d --- /dev/null +++ b/easybuild/easyconfigs/d/dorado/dorado-0.1.1-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,59 @@ +easyblock = 'CMakeMake' + +name = 'dorado' +version = '0.1.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://github.com/nanoporetech/dorado' +description = """Dorado is a high-performance, easy-to-use, open source basecaller for Oxford Nanopore reads.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/nanoporetech/%(name)s/archive/'] +sources = [{ + 'git_config': { + 'url': 'https://github.com/nanoporetech', + 'repo_name': name, + 'tag': 'v%(version)s', + 'recursive': True, + }, + 'filename': SOURCE_TAR_GZ, +}] +checksums = [None] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('OpenSSL', '1.1', '', SYSTEM), + ('PyTorch', '1.12.0', '-CUDA-%(cudaver)s'), + ('HDF5', '1.12.2'), + ('zstd', '1.5.2'), + ('HTSlib', '1.15.1'), + ('kineto', '0.4.0'), +] + +# don't link to OpenSSL static libraries +# fix for CMake Error "missing: OPENSSL_CRYPTO_LIBRARY" (if only shared OpenSSL libraries are available) +preconfigopts = "sed -i '/OPENSSL_USE_STATIC_LIBS TRUE/d' ../dorado/cmake/OpenSSL.cmake && " +preconfigopts += "export OPENSSL_ROOT_DIR=$EBROOTOPENSSL && " + +# don't use vendored HTSlib, use provided HTSlib dependency +preconfigopts += "sed -i '/add_dependencies.*htslib_project/d' ../dorado/CMakeLists.txt && " + +configopts = "-DDORADO_INSTALL_PATH=%(installdir)s " +configopts += "-DCUDA_TOOLKIT_ROOT_DIR=$EBROOTCUDA -DCMAKE_CUDA_COMPILER=$EBROOTCUDA/bin/nvcc " +configopts += "-DDORADO_LIBTORCH_DIR=$EBROOTPYTORCH/lib -DHTSLIB_LIBRARIES=hts " + +sanity_check_paths = { + 'files': ['bin/dorado'], + 'dirs': [], +} + +sanity_check_commands = ["dorado basecaller --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/d/duplex-tools/duplex-tools-0.3.1-foss-2022a.eb b/easybuild/easyconfigs/d/duplex-tools/duplex-tools-0.3.1-foss-2022a.eb new file mode 100644 index 00000000000..d20e6c93833 --- /dev/null +++ b/easybuild/easyconfigs/d/duplex-tools/duplex-tools-0.3.1-foss-2022a.eb @@ -0,0 +1,88 @@ +# Author: Jasper Grimm (UoY) +easyblock = 'PythonBundle' + +name = 'duplex-tools' +version = '0.3.1' + +homepage = 'https://github.com/nanoporetech/duplex-tools' +description = """ +Duplex Tools contains a set of utilities for dealing with Duplex sequencing data. Tools are provided + to identify and prepare duplex pairs for basecalling by Dorado (recommended) and Guppy, and for + recovering simplex basecalls from incorrectly concatenated pairs. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +_minimap2_ver = '2.24' +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('edlib', '1.3.9'), + ('minimap2', _minimap2_ver), + ('python-parasail', '1.3.3'), + ('Pysam', '0.19.1'), + ('tqdm', '4.64.0'), + ('Arrow', '8.0.0'), + ('h5py', '3.7.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('mappy', _minimap2_ver, { + 'checksums': ['35a2fb73ef14173283d5abb31e7a318429e0330c3be95851df38dd83d4ff9af9'], + }), + ('natsort', '8.3.1', { + 'checksums': ['517595492dde570a4fd6b6a76f644440c1ba51e2338c8a671d7f0475fda8f9fd'], + }), + ('iso8601', '1.1.0', { + 'checksums': ['32811e7b81deee2063ea6d2e94f8819a86d1f3811e49d23623a41fa832bef03f'], + }), + ('lib-pod5', '0.1.5', { + 'source_tmpl': 'lib_pod5-%%(version)s-cp310-cp310-manylinux_2_17_%s.manylinux2014_%s.whl' % (ARCH, ARCH), + 'checksums': [{ + 'lib_pod5-%(version)s-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl': ( + '4e8993327268784bb0e1320595411f545d2019cf4952b04d63be584cf7208480' + ), + 'lib_pod5-%(version)s-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl': ( + '125f19ad83c299d0d6c67d18ce8e43da4e12bf12cf7141ab7d60fba7574239bd' + ), + }], + }), + ('vbz-h5py-plugin', '1.0.1', { + 'source_tmpl': 'vbz_h5py_plugin-%(version)s.tar.gz', + 'checksums': ['c784458bb0aad6303474cb2f10956179116b35555803fd1154eb4ef362519341'], + }), + ('pod5', '0.1.5', { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['4d66b95035c325a3a0bf6518d3b728f4324ccd6303aa9a00515b73cf1ef2d575'], + }), + ('pyfastx', '0.9.1', { + # PYPI source tarball is incomplete, causes ImportErrors + # see https://github.com/lmdu/pyfastx/issues/60 + 'source_tmpl': '%(version)s.tar.gz', + 'source_urls': ['https://github.com/lmdu/%(name)s/archive'], + 'checksums': ['cd2aaab5ed3cf56b24d45d01f2d76ff314ae381b9bba029ea4f7e3224ce4748a'], + }), + (name, version, { + 'source_tmpl': 'duplex_tools-%(version)s.tar.gz', + 'checksums': ['5cb16aca841873139f2d54da40a0b8db22bbda4a958bf45e679f538a7af9fb0d'], + }), +] + +_bins = ['dorado_stereo.sh', 'duplex_tools', 'minimap2.py', 'natsort', 'pod5', 'pyfastx'] +sanity_check_paths = { + 'files': ['bin/%s' % x for x in _bins], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'dorado_stereo.sh -h', + 'duplex_tools --help', + 'pod5 --help', + 'pyfastx --help', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-foss-2018a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-foss-2018a.eb index 628ef31ea84..cdb9474496c 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-foss-2018a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-foss-2018a.eb @@ -12,7 +12,7 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2015.02.002' -homepage = 'http://elpa.rzg.mpg.de' +homepage = 'http://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2018a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-gimkl-2017a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-gimkl-2017a.eb index 67678268396..95da3909964 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-gimkl-2017a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-gimkl-2017a.eb @@ -12,7 +12,7 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2015.02.002' -homepage = 'http://elpa.rzg.mpg.de' +homepage = 'http://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'gimkl', 'version': '2017a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-intel-2018a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-intel-2018a.eb index b6e5f63c308..cc5de66ed86 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-intel-2018a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2015.02.002-intel-2018a.eb @@ -12,7 +12,7 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2015.02.002' -homepage = 'http://elpa.rzg.mpg.de' +homepage = 'http://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2018a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2016b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2016b.eb index 6168179ce80..ff851c4baf4 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2016b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2016b.eb @@ -12,7 +12,7 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2016.05.004' -homepage = 'http://elpa.rzg.mpg.de' +homepage = 'http://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2016b'} @@ -20,6 +20,7 @@ toolchainopts = {'usempi': True} source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] +checksums = [None] builddependencies = [('Autotools', '20150215')] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2017a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2017a.eb index 2ad603f3491..2bf1ad3f502 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2017a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2016.05.004-intel-2017a.eb @@ -12,7 +12,7 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2016.05.004' -homepage = 'http://elpa.rzg.mpg.de' +homepage = 'http://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2017a'} @@ -20,10 +20,10 @@ toolchainopts = {'usempi': True} source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] - patches = [ '%(name)s-%(version)s_install-libelpatest.patch', ] +checksums = [None, '0bf573f56e0ed9cafeb37c71c68969e40ef21f5293031c10916c0c6cc0b3c2e0'] builddependencies = [ ('Autotools', '20150215'), diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-foss-2018b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-foss-2018b.eb index 47f41ad74c7..e135259e5f1 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-foss-2018b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-foss-2018b.eb @@ -16,7 +16,7 @@ description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2018b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['59f99c3abe2190fac0db8a301d0b9581ee134f438669dbc92551a54f6f861820'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018a.eb index ee335129fa6..4c19eb0f0ad 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018a.eb @@ -12,13 +12,13 @@ easyblock = 'ConfigureMake' name = 'ELPA' version = '2017.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2018a'} toolchainopts = {'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['59f99c3abe2190fac0db8a301d0b9581ee134f438669dbc92551a54f6f861820'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018b.eb index e17aecf1a26..c46a082d2fc 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2017.11.001-intel-2018b.eb @@ -16,7 +16,7 @@ description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2018b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['59f99c3abe2190fac0db8a301d0b9581ee134f438669dbc92551a54f6f861820'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-foss-2018b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-foss-2018b.eb index 9dc2f667053..3b520029727 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-foss-2018b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-foss-2018b.eb @@ -16,7 +16,7 @@ description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2018b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['a76c3402eb9d1c19b183aedabde8c20f4cfa4692e73e529384207926aec04985'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-intel-2018b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-intel-2018b.eb index 845d6ea97df..525a6774f96 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-intel-2018b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2018.05.001-intel-2018b.eb @@ -16,7 +16,7 @@ description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2018b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['a76c3402eb9d1c19b183aedabde8c20f4cfa4692e73e529384207926aec04985'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2018.11.001-intel-2019a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2018.11.001-intel-2019a.eb index 423a053421b..dd6d92196d7 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2018.11.001-intel-2019a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2018.11.001-intel-2019a.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2018.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2019a'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2019b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2019b.eb index 8e5a91433d9..43bfe0c9eae 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2019b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2019b.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2019.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2019b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2020a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2020a.eb index 3870f4f73e2..93429867da4 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2020a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-foss-2020a.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2019.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2020a'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2019b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2019b.eb index a473de68f4f..03847e7dfb0 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2019b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2019b.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2019.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2019b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2020a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2020a.eb index e5d77b8a343..9a20079e79c 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2020a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-intel-2020a.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2019.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2020a'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-iomkl-2019b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-iomkl-2019b.eb index 841fe6563af..2837953da54 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-iomkl-2019b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2019.11.001-iomkl-2019b.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2019.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'iomkl', 'version': '2019b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2020.05.001-intel-2020a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2020.05.001-intel-2020a.eb index d7a0138e2a7..c1731fb6926 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2020.05.001-intel-2020a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2020.05.001-intel-2020a.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2020.05.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2020a'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['66ff1cf332ce1c82075dc7b5587ae72511d2bcb3a45322c94af6b01996439ce5'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-foss-2020b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-foss-2020b.eb index 312d380e03f..73968dfba38 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-foss-2020b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-foss-2020b.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2020.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2020b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['15591f142eeaa98ab3201d27ca9ac328e21beabf0803b011a04183fcaf6efdde'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-intel-2020b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-intel-2020b.eb index 209492c7de6..36d6628f6c9 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-intel-2020b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2020.11.001-intel-2020b.eb @@ -9,13 +9,13 @@ name = 'ELPA' version = '2020.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2020b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/'] sources = [SOURCELOWER_TAR_GZ] checksums = ['15591f142eeaa98ab3201d27ca9ac328e21beabf0803b011a04183fcaf6efdde'] diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021a.eb index 063922e54e7..9cf93ca54a4 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021a.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.05.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2021a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021b.eb index 0f78bc95c9b..85dab2c86d8 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-foss-2021b.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.05.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'foss', 'version': '2021b'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021a.eb index 3bf4eea1cd4..1a48c031c3f 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021a.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.05.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2021a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021b.eb index 38b241fe40c..e80bf97bb4f 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.001-intel-2021b.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.05.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2021b'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.002-intel-2020b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.002-intel-2020b.eb index bd153664f95..03bbb928446 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.002-intel-2020b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.05.002-intel-2020b.eb @@ -9,19 +9,19 @@ name = 'ELPA' version = '2021.05.002' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications .""" toolchain = {'name': 'intel', 'version': '2020b'} toolchainopts = {'openmp': True, 'usempi': True} -source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s_bugfix/'] +source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s_bugfix/'] sources = ['elpa-%(version)s_bugfix.tar.gz'] patches = ['%(name)s-%(version)s_fix_hardcoded_perl_path.patch'] checksums = [ - 'deabc48de5b9e4b2f073d749d335c8f354a7ce4245b643a23b7951cd6c90224b', # elpa-2021.05.002_bugfix.tar.gz - # ELPA-2021.05.002_fix_hardcoded_perl_path.patch - '69d2a7dcb61a7a699dd469a134a693e74c72b157dc72b3eba7a5dc12eb29893d', + {'elpa-2021.05.002_bugfix.tar.gz': 'deabc48de5b9e4b2f073d749d335c8f354a7ce4245b643a23b7951cd6c90224b'}, + {'ELPA-2021.05.002_fix_hardcoded_perl_path.patch': + '69d2a7dcb61a7a699dd469a134a693e74c72b157dc72b3eba7a5dc12eb29893d'}, ] builddependencies = [ diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2021b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2021b.eb index ed8d5d50027..1808c948f1b 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2021b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2021b.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications.""" toolchain = {'name': 'foss', 'version': '2021b'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2022a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2022a.eb index 16e1636489b..2b914ff90d9 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2022a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-foss-2022a.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications.""" toolchain = {'name': 'foss', 'version': '2022a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2021b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2021b.eb index 42a4e02fc13..70fed7a024f 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2021b.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2021b.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications.""" toolchain = {'name': 'intel', 'version': '2021b'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2022a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2022a.eb index 688418e5474..6aff08c337c 100644 --- a/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2022a.eb +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2021.11.001-intel-2022a.eb @@ -9,7 +9,7 @@ name = 'ELPA' version = '2021.11.001' -homepage = 'https://elpa.rzg.mpg.de' +homepage = 'https://elpa.mpcdf.mpg.de' description = """Eigenvalue SoLvers for Petaflop-Applications.""" toolchain = {'name': 'intel', 'version': '2022a'} diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..6d9cb0dca9b --- /dev/null +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,48 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# +## + +name = 'ELPA' +version = '2022.05.001' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/'] +sources = ['elpa-new_release_%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s_fix_hardcoded_perl_path.patch'] +checksums = [ + {'elpa-new_release_2022.05.001.tar.gz': '96ff14abe53cc3652ba290a0e309d238147fbbfe054d783efee9890f5f23802d'}, + {'ELPA-2022.05.001_fix_hardcoded_perl_path.patch': + '1666a133393b3947a80069ae170a51f4d574956f384c01b7018e4b551726a3a2'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, + ('Python', '3.10.4'), + ('Perl', '5.34.1'), +] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM) +] + +preconfigopts = './autogen.sh && ' +preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && ' +preconfigopts += 'autoreconf && ' + +# When building in parallel, the file test_setup_mpi.mod is sometimes +# used before it is built, leading to an error. This must be a bug in +# the makefile affecting parallel builds. +maxparallel = 1 + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a.eb new file mode 100644 index 00000000000..54a1ab0f515 --- /dev/null +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-foss-2022a.eb @@ -0,0 +1,43 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# +## + +name = 'ELPA' +version = '2022.05.001' + +homepage = 'https://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/'] +sources = ['elpa-new_release_%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s_fix_hardcoded_perl_path.patch'] +checksums = [ + {'elpa-new_release_2022.05.001.tar.gz': '96ff14abe53cc3652ba290a0e309d238147fbbfe054d783efee9890f5f23802d'}, + {'ELPA-2022.05.001_fix_hardcoded_perl_path.patch': + '1666a133393b3947a80069ae170a51f4d574956f384c01b7018e4b551726a3a2'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, + ('Python', '3.10.4'), + ('Perl', '5.34.1'), +] + +preconfigopts = './autogen.sh && ' +preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && ' +preconfigopts += 'autoreconf && ' + +# When building in parallel, the file test_setup_mpi.mod is sometimes +# used before it is built, leading to an error. This must be a bug in +# the makefile affecting parallel builds. +maxparallel = 1 + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-intel-2022a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-intel-2022a.eb new file mode 100644 index 00000000000..6af27dad529 --- /dev/null +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001-intel-2022a.eb @@ -0,0 +1,47 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# +## + +name = 'ELPA' +version = '2022.05.001' + +homepage = 'https://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications.""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/'] +sources = ['elpa-new_release_%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s_fix_hardcoded_perl_path.patch'] +checksums = [ + {'elpa-new_release_2022.05.001.tar.gz': '96ff14abe53cc3652ba290a0e309d238147fbbfe054d783efee9890f5f23802d'}, + {'ELPA-2022.05.001_fix_hardcoded_perl_path.patch': + '1666a133393b3947a80069ae170a51f4d574956f384c01b7018e4b551726a3a2'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, + ('Python', '3.10.4'), + ('Perl', '5.34.1'), +] + +preconfigopts = './autogen.sh && ' +preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && ' +preconfigopts += 'autoreconf && ' +# If the build is running in a batch job, make sure Intel libmpi does +# not try to use Slurm to run the MPI_THREAD test code that ELPA's +# configure is running without "mpirun". +preconfigopts += 'unset SLURM_JOBID && unset SLURM_NODELIST && unset I_MPI_PMI_LIBRARY && ' + +# When building in parallel, the file test_setup_mpi.mod is sometimes +# used before it is built, leading to an error. This must be a bug in +# the makefile affecting parallel builds. +maxparallel = 1 + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001_fix_hardcoded_perl_path.patch b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001_fix_hardcoded_perl_path.patch new file mode 100644 index 00000000000..3bc5bbcd3c3 --- /dev/null +++ b/easybuild/easyconfigs/e/ELPA/ELPA-2022.05.001_fix_hardcoded_perl_path.patch @@ -0,0 +1,43 @@ +# Perl scripts in elpa hard-code the location of the perl interpreter +# We replace these so that it picks up on the perl interpreter from the PATH +# (i.e. the one provided as a build dependency by EasyBuild) +--- elpa-new_release_2021.11.001/test_project_1stage/fdep/fortran_dependencies.pl 2021-12-17 08:20:49.000000000 +0100 ++++ elpa-new_release_2021.11.001_ok/test_project_1stage/fdep/fortran_dependencies.pl 2022-01-25 17:07:21.169362000 +0100 +@@ -1,4 +1,4 @@ +-#!/usr/bin/perl -w ++#!/usr/bin/env perl + + use strict; + +--- elpa-new_release_2021.11.001/fdep/fortran_dependencies.pl 2021-12-17 08:20:49.000000000 +0100 ++++ elpa-new_release_2021.11.001_ok/fdep/fortran_dependencies.pl 2022-01-25 17:08:17.272544000 +0100 +@@ -1,4 +1,4 @@ +-#!/usr/bin/perl -w ++#!/usr/bin/env perl + # + # Copyright 2015 Lorenz Hüdepohl + # +--- elpa-new_release_2021.11.001/test_project_C_2stage/fdep/fortran_dependencies.pl 2021-12-17 08:20:49.000000000 +0100 ++++ elpa-new_release_2021.11.001_ok/test_project_C_2stage/fdep/fortran_dependencies.pl 2022-01-25 17:06:20.088471000 +0100 +@@ -1,4 +1,4 @@ +-#!/usr/bin/perl -w ++#!/usr/bin/env perl + + use strict; + +--- elpa-new_release_2021.11.001/test_project_2stage/fdep/fortran_dependencies.pl 2021-12-17 08:20:49.000000000 +0100 ++++ elpa-new_release_2021.11.001_ok/test_project_2stage/fdep/fortran_dependencies.pl 2022-01-25 17:05:10.675886000 +0100 +@@ -1,4 +1,4 @@ +-#!/usr/bin/perl -w ++#!/usr/bin/env perl + + use strict; + +--- elpa-new_release_2021.11.001/test_project_C/fdep/fortran_dependencies.pl 2021-12-17 08:20:49.000000000 +0100 ++++ elpa-new_release_2021.11.001_ok/test_project_C/fdep/fortran_dependencies.pl 2022-01-25 17:04:14.834326000 +0100 +@@ -1,4 +1,4 @@ +-#!/usr/bin/perl -w ++#!/usr/bin/env perl + + use strict; + diff --git a/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-foss-2020b.eb b/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-foss-2020b.eb index 640410c954f..80ff5c2bd6a 100644 --- a/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-foss-2020b.eb +++ b/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-foss-2020b.eb @@ -22,7 +22,7 @@ dependencies = [ ('flook', '0.8.1'), ('libfdf', '0.2.2', '-serial'), ('libmbd', '0.10.4'), - ('libpsml', '1.1.10'), + ('libPSML', '1.1.10'), ('libpspio', '0.2.4'), ('libxc', '4.3.4'), ('libGridXC', '0.9.6'), diff --git a/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-intel-2020b.eb b/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-intel-2020b.eb index e060b31d21b..10c5d31e522 100644 --- a/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-intel-2020b.eb +++ b/easybuild/easyconfigs/e/ESL-Bundle/ESL-Bundle-0.6.1-intel-2020b.eb @@ -22,7 +22,7 @@ dependencies = [ ('flook', '0.8.1'), ('libfdf', '0.2.2', '-serial'), ('libmbd', '0.10.4'), - ('libpsml', '1.1.10'), + ('libPSML', '1.1.10'), ('libpspio', '0.2.4'), ('libxc', '4.3.4'), ('libGridXC', '0.9.6'), diff --git a/easybuild/easyconfigs/e/EasyBuild/EasyBuild-4.7.0.eb b/easybuild/easyconfigs/e/EasyBuild/EasyBuild-4.7.0.eb new file mode 100644 index 00000000000..b83e8bec9ca --- /dev/null +++ b/easybuild/easyconfigs/e/EasyBuild/EasyBuild-4.7.0.eb @@ -0,0 +1,45 @@ +easyblock = 'EB_EasyBuildMeta' + +name = 'EasyBuild' +version = '4.7.0' + +homepage = 'https://easybuilders.github.io/easybuild' +description = """EasyBuild is a software build and installation framework + written in Python that allows you to install software in a structured, + repeatable and robust way.""" + +toolchain = SYSTEM + +source_urls = [ + # easybuild-framework + 'https://files.pythonhosted.org/packages/09/0d/513a4474666ac06a534d8a972157208d96f691ae9a02d421905673f1a1b4/', + # easybuild-easyblocks + 'https://files.pythonhosted.org/packages/38/d4/b2d82d63ba96c8df407b7e1dcbfd31906d6cc3ecf8d5cd99a407c79be3bb/', + # easybuild-easyconfigs + 'https://files.pythonhosted.org/packages/15/96/d0067ed08519b92f34d3e44fa0aff8ed310190d9a95efde123ed6eabdf97/', + +] +sources = [ + 'easybuild-framework-%(version)s.tar.gz', + 'easybuild-easyblocks-%(version)s.tar.gz', + 'easybuild-easyconfigs-%(version)s.tar.gz', +] +checksums = [ + 'ea51c3cb88fca27daadd2fb55ee31f5f51fc60c4e3519ee9d275954540312df8', # easybuild-framework-4.7.0.tar.gz + 'c23e81cbaa3e4fa5ab1bb8b2db759332867d61110bf4ec34763ea170780f0655', # easybuild-easyblocks-4.7.0.tar.gz + 'c688f14a3b0dce45c6cc90d746f05127dbf7368bd9b5873ce50757992d8e6261', # easybuild-easyconfigs-4.7.0.tar.gz +] + +# order matters a lot, to avoid having dependencies auto-resolved (--no-deps easy_install option doesn't work?) +# EasyBuild is a (set of) Python packages, so it depends on Python +# usually, we want to use the system Python, so no actual Python dependency is listed +allow_system_deps = [('Python', SYS_PYTHON_VERSION)] + +local_pyshortver = '.'.join(SYS_PYTHON_VERSION.split('.')[:2]) + +sanity_check_paths = { + 'files': ['bin/eb'], + 'dirs': ['lib/python%s/site-packages' % local_pyshortver], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/e/Eigen/Eigen-3.4.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/e/Eigen/Eigen-3.4.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..4195527a89f --- /dev/null +++ b/easybuild/easyconfigs/e/Eigen/Eigen-3.4.0-GCCcore-12.2.0.eb @@ -0,0 +1,21 @@ +name = 'Eigen' +version = '3.4.0' + +homepage = 'https://eigen.tuxfamily.org' +description = """Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, + and related algorithms.""" + +# only includes header files, but requires CMake so using non-system toolchain +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://gitlab.com/libeigen/eigen/-/archive/%(version)s'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['b4c198460eba6f28d34894e3a5710998818515104d6e74e5cc331ce31e46e626'] + +# using CMake built with GCCcore to avoid relying on the system compiler to build it +builddependencies = [ + ('binutils', '2.39'), # to make CMake compiler health check pass on old systems + ('CMake', '3.24.3'), +] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/e/Exonerate/Exonerate-2.4.0-GCC-11.3.0.eb b/easybuild/easyconfigs/e/Exonerate/Exonerate-2.4.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..ff3739e4809 --- /dev/null +++ b/easybuild/easyconfigs/e/Exonerate/Exonerate-2.4.0-GCC-11.3.0.eb @@ -0,0 +1,47 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel +# foss-2016b modified by: +# Adam Huffman +# The Francis Crick Institute + +easyblock = 'ConfigureMake' + +name = 'Exonerate' +version = '2.4.0' + +homepage = 'https://www.ebi.ac.uk/about/vertebrate-genomics/software/exonerate' +# also https://github.com/nathanweeks/exonerate +description = """ Exonerate is a generic tool for pairwise sequence comparison. + It allows you to align sequences using a many alignment models, using either + exhaustive dynamic programming, or a variety of heuristics. """ + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://ftp.ebi.ac.uk/pub/software/vertebrategenomics/%(namelower)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['f849261dc7c97ef1f15f222e955b0d3daf994ec13c9db7766f1ac7e77baa4042'] + +builddependencies = [ + ('pkgconf', '1.8.0'), +] +dependencies = [ + ('GLib', '2.72.1'), +] + +# parallel build fails +parallel = 1 + +runtest = 'check' + +_bins = ['exonerate', 'fastaclip', 'fastacomposition', 'fastafetch', 'fastaoverlap', 'ipcress'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in _bins], + 'dirs': ['share'], +} + +sanity_check_commands = ['%s -h | grep "from exonerate version %%(version)s"' % x for x in _bins] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/e/eQuilibrator/eQuilibrator-0.4.7-foss-2021a.eb b/easybuild/easyconfigs/e/eQuilibrator/eQuilibrator-0.4.7-foss-2021a.eb new file mode 100644 index 00000000000..90f45d92626 --- /dev/null +++ b/easybuild/easyconfigs/e/eQuilibrator/eQuilibrator-0.4.7-foss-2021a.eb @@ -0,0 +1,110 @@ +## +# This is a contribution from SIB Swiss Institute of Bioinformatics +# Homepage: https://www.sib.swiss/research-infrastructure/competence-centers/vital-it +# +# Authors:: Sebastien Moretti +# +## + +easyblock = 'PythonBundle' + +name = 'eQuilibrator' +version = '0.4.7' + +homepage = 'https://equilibrator.weizmann.ac.il/' +description = """Calculation of standard thermodynamic potentials of biochemical reactions.""" +# software_license = 'LicenseMIT' + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('tqdm', '4.61.2'), +] + +use_pip = True + +exts_list = [ + ('path', '15.0.1', { + 'checksums': ['298dca9d8e82a2cf224e302ed1cf48269cbc3d35502b94c335383ca053c1c2fa'], + }), + ('uncertainties', '3.1.7', { + 'checksums': ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab'], + }), + ('component-contribution', '0.4.4', { + 'modulename': 'component_contribution', + 'checksums': ['1ddf8f10919661c7efb2a6d1086c16fc47ad94779db33a5795a4a11ce3d9f5e4'], + }), + ('rfc3986', '1.5.0', { + 'checksums': ['270aaf10d87d0d4e095063c65bf3ddbc6ee3d0b226328ce21e036f946e421835'], + }), + ('sniffio', '1.3.0', { + 'checksums': ['e60305c5e5d314f5389259b7f22aaa33d8f7dee49763119234af3755c55b9101'], + }), + ('anyio', '3.6.2', { + 'checksums': ['25ea0d673ae30af41a0c442f81cf3b38c7e79fdc7b60335a4c14e05eb0947421'], + }), + ('h11', '0.12.0', { + 'checksums': ['47222cb6067e4a307d535814917cd98fd0a57b6788ce715755fa2b6c28b56042'], + }), + ('httpcore', '0.15.0', { + 'checksums': ['18b68ab86a3ccf3e7dc0f43598eaddcf472b602aba29f9aa6ab85fe2ada3980b'], + }), + ('httpx', '0.23.0', { + 'checksums': ['f28eac771ec9eb4866d3fb4ab65abd42d38c424739e80c08d8d20570de60b0ef'], + }), + ('Pint', '0.20.1', { + 'modulename': 'pint', + 'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'], + }), + ('periodictable', '1.6.1', { + 'checksums': ['7c501c9f73d77b1fb28cb51e85b28429c2c44a99ce3d1274894564c72d712603'], + }), + ('SQLAlchemy', '1.3.24', { + 'modulename': 'sqlalchemy', + 'checksums': ['ebbb777cbf9312359b897bf81ba00dae0f5cb69fba2a18265dcc18a6f5ef7519'], + }), + ('python-Levenshtein-wheels', '0.13.2', { + 'modulename': 'Levenshtein', + 'checksums': ['7bd8fc3ceeeaca626848a0d7a01d02f5b93475f2d56eaa37921f1271dec7bfb1'], + }), + ('tenacity', '6.2.0', { + 'checksums': ['29ae90e7faf488a8628432154bb34ace1cca58244c6ea399fd33f066ac71339a'], + }), + ('equilibrator-cache', '0.4.3', { + 'modulename': 'equilibrator_cache', + 'checksums': ['e3f9425285ce4052f98fb0a26eaa8027137eb73897a2e0dec24255a26bb19d8c'], + }), + ('text-unidecode', '1.3', { + 'checksums': ['bad6603bb14d279193107714b288be206cac565dfa49aa5b105294dd5c4aab93'], + }), + ('python-slugify', '5.0.2', { + 'modulename': 'slugify', + 'checksums': ['f13383a0b9fcbe649a1892b9c8eb4f8eab1d6d84b84bb7a624317afa98159cab'], + }), + ('pyparsing', '3.0.9', { + 'checksums': ['2b020ecf7d21b687f219b71ecad3631f644a47f01403fa1d1036b0c6416d70fb'], + }), + ('equilibrator-api', version, { + 'modulename': 'equilibrator_api', + 'checksums': ['3fb2e542787bef09f93d4a0fa37b389edd27b81d7a7bb909840a8d0bf7f2547d'], + }), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "python3 -c 'from equilibrator_api import ComponentContribution;cc = ComponentContribution();" + "rxn = cc.parse_reaction_formula(\"kegg:C00002 + kegg:C00001 = kegg:C00008 + kegg:C00009\");" + "print(f\"delta_G_prime_0 = {cc.standard_dg_prime(rxn)}\")' && " + # Clean downloaded files for tests + "rm -Rf $HOME/.cache/equilibrator/" +] + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/e/edlib/edlib-1.3.9-GCC-11.3.0.eb b/easybuild/easyconfigs/e/edlib/edlib-1.3.9-GCC-11.3.0.eb new file mode 100644 index 00000000000..3133e7e2d0e --- /dev/null +++ b/easybuild/easyconfigs/e/edlib/edlib-1.3.9-GCC-11.3.0.eb @@ -0,0 +1,22 @@ +easyblock = 'PythonPackage' + +name = 'edlib' +version = '1.3.9' + +homepage = 'https://martinsos.github.io/edlib' +description = "Lightweight, super fast library for sequence alignment using edit (Levenshtein) distance." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['64c3dfab3ebe3e759565a0cc71eb4df23cf3ce1713fd558af3c473dddc2a3766'] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/e/eggnog-mapper/eggnog-mapper-2.1.10-foss-2020b.eb b/easybuild/easyconfigs/e/eggnog-mapper/eggnog-mapper-2.1.10-foss-2020b.eb new file mode 100644 index 00000000000..8ebfa692352 --- /dev/null +++ b/easybuild/easyconfigs/e/eggnog-mapper/eggnog-mapper-2.1.10-foss-2020b.eb @@ -0,0 +1,56 @@ +# Eggnog DB installation instructions: +# 1. 'export EGGNOG_DATA_DIR=//eggnog-mapper-data' +# 2. run 'download_eggnog_data.py' +# 3. Check the expected DB version with 'emapper.py --version' + +easyblock = 'PythonPackage' + +name = 'eggnog-mapper' +version = '2.1.10' + +homepage = 'https://github.com/eggnogdb/eggnog-mapper' +description = """EggNOG-mapper is a tool for fast functional annotation of novel +sequences. It uses precomputed orthologous groups and phylogenies from the +eggNOG database (http://eggnog5.embl.de) to transfer functional information from +fine-grained orthologs only. Common uses of eggNOG-mapper include the annotation +of novel genomes, transcriptomes or even metagenomic gene catalogs.""" + +toolchain = {'name': 'foss', 'version': '2020b'} + +github_account = 'eggnogdb' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['e905b99ae81991aea696ba45587ae81c2dce5f03fe51d9c2a580cc2987976c8e'] + +dependencies = [ + ('Python', '3.8.6'), + ('Biopython', '1.78'), + ('HMMER', '3.3.2'), + ('DIAMOND', '2.0.7'), + ('prodigal', '2.6.3'), + ('wget', '1.20.3'), + ('MMseqs2', '13-45111'), + ('XlsxWriter', '1.4.0'), +] + +# strip out (too) strict version requirements for dependencies +preinstallopts = "sed -i 's/==[0-9.]*//g' setup.cfg && " + +use_pip = True +sanity_pip_check = True +download_dep_fail = True + +sanity_check_paths = { + 'files': ['bin/create_dbs.py', 'bin/download_eggnog_data.py', 'bin/emapper.py'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'download_eggnog_data.py --help', + 'create_dbs.py --help', + 'emapper.py --version | grep %(version)s', +] + +options = {'modulename': 'eggnogmapper'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/e/elfutils/elfutils-0.189-GCCcore-12.2.0.eb b/easybuild/easyconfigs/e/elfutils/elfutils-0.189-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..6a873567a86 --- /dev/null +++ b/easybuild/easyconfigs/e/elfutils/elfutils-0.189-GCCcore-12.2.0.eb @@ -0,0 +1,41 @@ +easyblock = 'ConfigureMake' + +name = 'elfutils' +version = '0.189' + +homepage = 'https://elfutils.org/' + +description = """ + The elfutils project provides libraries and tools for ELF files + and DWARF data. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://sourceware.org/elfutils/ftp/%(version)s/'] +sources = [SOURCE_TAR_BZ2] +checksums = ['39bd8f1a338e2b7cd4abc3ff11a0eddc6e690f69578a57478d8179b4148708c8'] + +builddependencies = [ + ('M4', '1.4.19'), + ('pkgconf', '1.9.3'), +] + +dependencies = [ + ('binutils', '2.39'), + ('bzip2', '1.0.8'), + ('libarchive', '3.6.1'), + ('XZ', '5.2.7'), + ('zstd', '1.5.2'), +] + +configopts = "--disable-debuginfod --disable-libdebuginfod" + +sanity_check_paths = { + 'files': ['bin/eu-elfcmp', 'include/dwarf.h', 'lib/libelf.%s' % SHLIB_EXT], + 'dirs': [] +} + +sanity_check_commands = ["eu-elfcmp --help"] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0-foss-2022a.eb b/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0-foss-2022a.eb new file mode 100644 index 00000000000..c990d84ebe5 --- /dev/null +++ b/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0-foss-2022a.eb @@ -0,0 +1,75 @@ +easyblock = 'PythonBundle' + +name = 'epiScanpy' +version = '0.4.0' + +homepage = 'https://github.com/colomemaria/episcanpy' +description = """EpiScanpy is a toolkit to analyse single-cell open chromatin +(scATAC-seq) and single-cell DNA methylation (for example scBS-seq) +data. EpiScanpy is the epigenomic extension of the very popular scRNA-seq +analysis tool Scanpy (Genome Biology, 2018) [Wolf18].""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Seaborn', '0.12.1'), + ('scanpy', '1.9.1'), # includes anndata + ('Pysam', '0.19.1'), + ('scikit-learn', '1.1.2'), + ('statsmodels', '0.13.1'), + ('numba', '0.56.4'), + ('python-igraph', '0.10.3'), + ('tbb', '2021.5.0'), +] + +# avoid hatchling requirement to install kneed +# (since installing it introduces conflicting version requirements with poetry included with Python) +local_preinstallopts_kneed = """sed -i -e 's/^build-backend = .*/build-backend = "setuptools.build_meta"/g' """ +local_preinstallopts_kneed += """-e 's/^requires = .*/requires = ["setuptools"]/g' """ +local_preinstallopts_kneed += """-e 's/^license-files = .*//g' """ +local_preinstallopts_kneed += r"""-e 's/dynamic = \["version"\]/version = "%(version)s"/g' pyproject.toml && """ + +exts_list = [ + ('pyliftover', '0.4', { + 'checksums': ['72bcfb7de907569b0eb75e86c817840365297d63ba43a961da394187e399da41'], + }), + ('bamnostic', '1.1.8', { + 'checksums': ['b36b1f9239c1d2d614d2e449efe9a0705efe59ebec099f79ac9464f3b1ff5732'], + }), + ('python-louvain', '0.16', { + 'checksums': ['b7ba2df5002fd28d3ee789a49532baad11fe648e4f2117cf0798e7520a1da56b'], + 'modulename': 'community.community_louvain', + }), + ('get_version', '3.5.4', { + 'checksums': ['5901c846518d55d52c1f6f037f5d2433952b46bbf36e38c52f064ae836556343'], + }), + ('dunamai', '1.16.0', { + 'checksums': ['bfe8e23cc5a1ceed1c7f791674ea24cf832a53a5da73f046eeb43367ccfc3f77'], + }), + ('legacy-api-wrap', '1.2', { + 'checksums': ['034a44612da7e9943d3964363a98937ab54d55e3301075374abe0d521eb8101b'], + }), + ('kneed', '0.8.2', { + 'checksums': ['cbbd34e284f049cafa63f803cd3af0aff113d5347fb398942a74bff07ce6cc62'], + 'preinstallopts': local_preinstallopts_kneed, + }), + ('episcanpy', version, { + 'patches': ['epiScanpy-0.4.0_fix-import.patch'], + 'checksums': [ + {'episcanpy-0.4.0.tar.gz': '95739149db60521b0a14e4579f8ba87d410126ffb7b916abbc2d1aff3df40ce3'}, + {'epiScanpy-0.4.0_fix-import.patch': '593f8763a00159f3dae2aa42099a617e97b999c59cfa0452e013b7c820de4585'}, + ], + # strip out tbb as required dependency, to ensure that 'pip check' passes; + # note that the tbb Python bindings are actually provided by the tbb dependency, + # but pip doesn't know about them due to the way in which they were installed... + 'preinstallopts': "sed -i 's/tbb//' requirements.txt && ", + 'modulename': 'episcanpy.api', + }), +] + +use_pip = True +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0_fix-import.patch b/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0_fix-import.patch new file mode 100644 index 00000000000..08fa968b04a --- /dev/null +++ b/easybuild/easyconfigs/e/epiScanpy/epiScanpy-0.4.0_fix-import.patch @@ -0,0 +1,15 @@ +see https://github.com/colomemaria/epiScanpy/issues/130 + https://github.com/colomemaria/epiScanpy/pull/131 + +--- episcanpy-0.4.0/episcanpy/api/pl.py.orig 2023-03-13 15:00:13.363245608 +0100 ++++ episcanpy-0.4.0/episcanpy/api/pl.py 2023-03-13 15:01:02.729453156 +0100 +@@ -16,8 +16,8 @@ + from scanpy.plotting import umap, pca, diffmap, tsne, draw_graph + + from ..preprocessing._quality_control import cal_var, variability_features +-from ..preprocessing._tss_enrichment import tss_enrichment_plot as tss_enrichment +-from ..preprocessing._tss_enrichment import tss_enrichment_score_plot as tss_enrichment_socre ++from ..preprocessing._tss_enrichment import tss_enrichment_plot ++from ..preprocessing._tss_enrichment import tss_enrichment + + + diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.8-iomkl-2020b.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.8-iomkl-2020b.eb new file mode 100644 index 00000000000..a3012e1e59c --- /dev/null +++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.8-iomkl-2020b.eb @@ -0,0 +1,28 @@ +name = 'FFTW' +version = '3.3.8' + +homepage = 'http://www.fftw.org' +description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) + in one or more dimensions, of arbitrary input size, and of both real and complex data.""" + +toolchain = {'name': 'iomkl', 'version': '2020b'} +toolchainopts = {'pic': True} + +source_urls = [homepage] +sources = [SOURCELOWER_TAR_GZ] +patches = ['FFTW-%(version)s_fix-icc-no-gcc.patch'] +checksums = [ + '6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303', # fftw-3.3.8.tar.gz + '1b3319b98a2ca4ead68290b3229385c0573e22749a5a2ffb49486a0bbb37dc1e', # FFTW-3.3.8_fix-icc-no-gcc.patch +] +# no quad precision, requires GCC v4.6 or higher +# see also +# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html +with_quad_prec = False + +# compilation fails when configuring with --enable-avx-128-fma, Intel compilers do not support FMA4 instructions +use_fma4 = False + +runtest = 'check' + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-10.3.0.eb b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-10.3.0.eb index 49875a9e83d..35d6aae750c 100644 --- a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-10.3.0.eb +++ b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-10.3.0.eb @@ -17,7 +17,8 @@ checksums = ['ab3a6d6a70358ba0a5f67f37f91f6656b7302b02e98e5b8c846c16763c99913a'] builddependencies = [ ('binutils', '2.36.1'), - ('pkg-config', '0.29.2') + ('pkg-config', '0.29.2'), + ('ffnvcodec', '11.1.5.2', '', SYSTEM), # optional nvenc/dec support ] dependencies = [ diff --git a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-11.2.0.eb b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-11.2.0.eb index ea81a575cad..9b441413d60 100644 --- a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.3.2-GCCcore-11.2.0.eb @@ -14,7 +14,8 @@ checksums = ['ab3a6d6a70358ba0a5f67f37f91f6656b7302b02e98e5b8c846c16763c99913a'] builddependencies = [ ('binutils', '2.37'), - ('pkg-config', '0.29.2') + ('pkg-config', '0.29.2'), + ('ffnvcodec', '11.1.5.2', '', SYSTEM), # optional nvenc/dec support ] dependencies = [ diff --git a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.4.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.4.2-GCCcore-11.3.0.eb index 4cf10c89fd8..481c69c9923 100644 --- a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.4.2-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-4.4.2-GCCcore-11.3.0.eb @@ -14,7 +14,8 @@ checksums = ['f98a482520c47507521a907914daa9efbc1384e0591b5afc3da18aa897de2948'] builddependencies = [ ('binutils', '2.38'), - ('pkgconf', '1.8.0') + ('pkgconf', '1.8.0'), + ('ffnvcodec', '11.1.5.2', '', SYSTEM), # optional nvenc/dec support ] dependencies = [ diff --git a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.0.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.0.1-GCCcore-11.3.0.eb index 8bb0209eb4e..5f6462eec21 100644 --- a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.0.1-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.0.1-GCCcore-11.3.0.eb @@ -15,6 +15,7 @@ checksums = ['28df33d400a1c1c1b20d07a99197809a3b88ef765f5f07dc1ff067fac64c59d6'] builddependencies = [ ('binutils', '2.38'), ('pkgconf', '1.8.0'), + ('ffnvcodec', '11.1.5.2', '', SYSTEM), # optional nvenc/dec support ] dependencies = [ ('NASM', '2.15.05'), @@ -27,14 +28,15 @@ dependencies = [ ('freetype', '2.12.1'), ('fontconfig', '2.14.0'), ('FriBidi', '1.0.12'), + ('SDL2', '2.0.22'), ] configopts = '--enable-pic --enable-shared --enable-gpl --enable-version3 --enable-nonfree --cc="$CC" --cxx="$CXX" ' configopts += '--enable-libx264 --enable-libx265 --enable-libmp3lame --enable-libfreetype --enable-fontconfig ' -configopts += '--enable-libfribidi' +configopts += '--enable-libfribidi --enable-sdl2' sanity_check_paths = { - 'files': ['bin/ff%s' % x for x in ['mpeg', 'probe']] + + 'files': ['bin/ff%s' % x for x in ['mpeg', 'probe', 'play']] + ['lib/lib%s.%s' % (x, y) for x in ['avdevice', 'avfilter', 'avformat', 'avcodec', 'postproc', 'swresample', 'swscale', 'avutil'] for y in [SHLIB_EXT, 'a']], 'dirs': ['include'] diff --git a/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.1.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.1.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..b06aee26953 --- /dev/null +++ b/easybuild/easyconfigs/f/FFmpeg/FFmpeg-5.1.2-GCCcore-12.2.0.eb @@ -0,0 +1,45 @@ +easyblock = 'ConfigureMake' + +name = 'FFmpeg' +version = '5.1.2' + +homepage = 'https://www.ffmpeg.org/' +description = "A complete, cross-platform solution to record, convert and stream audio and video." + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://%(namelower)s.org/releases/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['39a0bcc8d98549f16c570624678246a6ac736c066cebdb409f9502e915b22f2b'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), + ('ffnvcodec', '11.1.5.2', '', SYSTEM), # optional nvenc/dec support +] +dependencies = [ + ('NASM', '2.15.05'), + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), + ('x264', '20230226'), + ('LAME', '3.100'), + ('x265', '3.5'), + ('X11', '20221110'), + ('freetype', '2.12.1'), + ('fontconfig', '2.14.1'), + ('FriBidi', '1.0.12'), + ('SDL2', '2.26.3'), +] + +configopts = '--enable-pic --enable-shared --enable-gpl --enable-version3 --enable-nonfree --cc="$CC" --cxx="$CXX" ' +configopts += '--enable-libx264 --enable-libx265 --enable-libmp3lame --enable-libfreetype --enable-fontconfig ' +configopts += '--enable-libfribidi --enable-sdl2' + +sanity_check_paths = { + 'files': ['bin/ff%s' % x for x in ['mpeg', 'probe', 'play']] + + ['lib/lib%s.%s' % (x, y) for x in ['avdevice', 'avfilter', 'avformat', 'avcodec', 'postproc', + 'swresample', 'swscale', 'avutil'] for y in [SHLIB_EXT, 'a']], + 'dirs': ['include'] +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/f/FLAC/FLAC-1.4.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/f/FLAC/FLAC-1.4.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..27ae550b774 --- /dev/null +++ b/easybuild/easyconfigs/f/FLAC/FLAC-1.4.2-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'FLAC' +version = '1.4.2' + +homepage = 'https://xiph.org/flac/' +description = """FLAC stands for Free Lossless Audio Codec, an audio format similar to MP3, but lossless, meaning +that audio is compressed in FLAC without any loss in quality.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://ftp.osuosl.org/pub/xiph/releases/flac/'] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['e322d58a1f48d23d9dd38f432672865f6f79e73a6f9cc5a5f57fcaa83eb5a8e4'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('libogg', '1.3.5')] + +configopts = '--enable-static --enable-shared' + +sanity_check_paths = { + 'files': ['bin/flac', 'lib/libFLAC.a', 'lib/libFLAC++.a', + 'lib/libFLAC.%s' % SHLIB_EXT, 'lib/libFLAC++.%s' % SHLIB_EXT], + 'dirs': ['include/FLAC', 'include/FLAC++'], +} + +sanity_check_commands = ["flac --help"] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/f/FLINT/FLINT-2.9.0-GCC-11.3.0.eb b/easybuild/easyconfigs/f/FLINT/FLINT-2.9.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..90131d5e4c4 --- /dev/null +++ b/easybuild/easyconfigs/f/FLINT/FLINT-2.9.0-GCC-11.3.0.eb @@ -0,0 +1,34 @@ +easyblock = 'CMakeMake' + +name = 'FLINT' +version = '2.9.0' + +homepage = 'https://www.flintlib.org/' + +description = """FLINT (Fast Library for Number Theory) is a C library in support of computations + in number theory. Operations that can be performed include conversions, arithmetic, computing GCDs, + factoring, solving linear systems, and evaluating special functions. In addition, FLINT provides + various low-level routines for fast arithmetic. FLINT is extensively documented and tested.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.flintlib.org'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['2fc090d51033c93208e6c10d406397a53c983ae5343b958eb25f72a57a4ce76a'] + +builddependencies = [ + ('CMake', '3.23.1'), +] + +dependencies = [ + ('GMP', '6.2.1'), + ('MPFR', '4.1.0'), +] + +sanity_check_paths = { + 'files': ['lib/lib%%(namelower)s.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/f/FabIO/FabIO-0.14.0-foss-2021b.eb b/easybuild/easyconfigs/f/FabIO/FabIO-0.14.0-foss-2021b.eb new file mode 100644 index 00000000000..289ac781efe --- /dev/null +++ b/easybuild/easyconfigs/f/FabIO/FabIO-0.14.0-foss-2021b.eb @@ -0,0 +1,26 @@ +easyblock = 'PythonPackage' + +name = 'FabIO' +version = '0.14.0' + +homepage = 'http://www.silx.org' +description = """FabIO is an I/O library for images produced by 2D X-ray detectors and written in Python. +FabIO support images detectors from a dozen of companies (including Mar, Dectris, ADSC, Hamamatsu, Oxford, ...), +for a total of 20 different file formats (like CBF, EDF, TIFF, ...) and offers an unified interface to their headers +(as a python dictionary) and datasets (as a numpy ndarray of integers or floats).""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +sources = [SOURCELOWER_TAR_GZ] +checksums = ['72ab0cb7247ec97dc552447112a54cd77b5fbe6f5ede8fc9b070e4e1c13cf01e'] + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/f/FastANI/FastANI-1.33-GCC-11.3.0.eb b/easybuild/easyconfigs/f/FastANI/FastANI-1.33-GCC-11.3.0.eb new file mode 100644 index 00000000000..67c94db4722 --- /dev/null +++ b/easybuild/easyconfigs/f/FastANI/FastANI-1.33-GCC-11.3.0.eb @@ -0,0 +1,45 @@ +# easybuild easyconfig +# +# John Dey jfdey@fredhutch.org +# +# Updated: Pavel Grochal (INUITS) + +easyblock = 'ConfigureMake' + +name = 'FastANI' +version = '1.33' + +homepage = "https://github.com/ParBLiSS/FastANI" +description = """FastANI is developed for fast alignment-free computation of + whole-genome Average Nucleotide Identity (ANI). ANI is defined as mean + nucleotide identity of orthologous gene pairs shared between two microbial + genomes. FastANI supports pairwise comparison of both complete and draft + genome assemblies.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/ParBLiSS/FastANI/archive'] +sources = ['v%(version)s.zip'] +patches = ['FastANI-1.2-memcpy.patch'] +checksums = [ + 'fb392ffa3c7942091a06de05c56c8e250523723c39da65ae8f245e65e440a74b', # v1.33.zip + 'eebcf0b64c31ee360ca79136f644157064ac69747ed13cff70f5c9932c6bb0d5', # FastANI-1.2-memcpy.patch +] + +builddependencies = [('Autotools', '20220317')] + +dependencies = [ + ('GSL', '2.7'), + ('zlib', '1.2.12'), +] + +preconfigopts = 'autoconf && ' + +sanity_check_paths = { + 'files': ['bin/fastANI'], + 'dirs': [] +} + +sanity_check_commands = ["fastANI --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/f/FastQ_Screen/FastQ_Screen-0.14.0-GCC-11.3.0.eb b/easybuild/easyconfigs/f/FastQ_Screen/FastQ_Screen-0.14.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..ace0d3db725 --- /dev/null +++ b/easybuild/easyconfigs/f/FastQ_Screen/FastQ_Screen-0.14.0-GCC-11.3.0.eb @@ -0,0 +1,38 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'Tarball' + +name = 'FastQ_Screen' +version = '0.14.0' + +homepage = 'http://www.bioinformatics.babraham.ac.uk/projects/%(namelower)s/' +description = """FastQ Screen allows you to screen a library of sequences in FastQ + format against a set of sequence databases so you can see if the composition of the + library matches with what you expect.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['http://www.bioinformatics.babraham.ac.uk/projects/%(namelower)s'] +sources = ['%(namelower)s_v%(version)s.tar.gz'] +checksums = ['5ee9c02617201e908e1693eebc356bed9d7693c915a83dda0d33a37cc34af654'] + +dependencies = [ + ('Perl', '5.34.1'), + ('GDGraph', '1.56'), + ('BWA', '0.7.17'), + ('Bowtie', '1.3.1'), + ('Bowtie2', '2.4.5'), +] + +fix_perl_shebang_for = ['fastq_screen'] + +modextrapaths = {'PATH': ''} + +sanity_check_paths = { + 'files': ['fastq_screen'], + 'dirs': [], +} + +sanity_check_commands = ["fastq_screen -v"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..066ee5baf35 --- /dev/null +++ b/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,44 @@ +easyblock = 'PythonBundle' + +name = 'fastai' +version = '2.7.10' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.fast.ai/' +description = """The fastai deep learning library.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +use_pip = True + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('Python', '3.10.4'), + ('PyTorch', '1.12.0', versionsuffix), + ('torchvision', '0.13.1', versionsuffix), + ('matplotlib', '3.5.2'), + ('SciPy-bundle', '2022.05'), + ('PyYAML', '6.0'), + ('Pillow', '9.1.1'), + ('scikit-learn', '1.1.2'), + ('spaCy', '3.4.4'), +] + +exts_list = [ + ('fastdownload', '0.0.7', { + 'checksums': ['20507edb8e89406a1fbd7775e6e2a3d81a4dd633dd506b0e9cf0e1613e831d6a'], + }), + ('fastcore', '1.5.27', { + 'checksums': ['c6b66b35569d17251e25999bafc7d9bcdd6446c1e710503c08670c3ff1eef271'], + }), + ('fastprogress', '1.0.3', { + 'checksums': ['7a17d2b438890f838c048eefce32c4ded47197ecc8ea042cecc33d3deb8022f5'], + }), + (name, version, { + 'checksums': ['ccef6a185ae3a637efc9bcd9fea8e48b75f454d0ebad3b6df426f22fae20039d'], + }), +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a.eb b/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a.eb new file mode 100644 index 00000000000..50b4ecd47fc --- /dev/null +++ b/easybuild/easyconfigs/f/fastai/fastai-2.7.10-foss-2022a.eb @@ -0,0 +1,42 @@ +easyblock = 'PythonBundle' + +name = 'fastai' +version = '2.7.10' + +homepage = 'https://www.fast.ai/' +description = """The fastai deep learning library.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +use_pip = True + +dependencies = [ + ('Python', '3.10.4'), + ('PyTorch', '1.12.0'), + ('torchvision', '0.13.1'), + ('matplotlib', '3.5.2'), + ('SciPy-bundle', '2022.05'), + ('PyYAML', '6.0'), + ('Pillow', '9.1.1'), + ('scikit-learn', '1.1.2'), + ('spaCy', '3.4.4'), +] + +exts_list = [ + ('fastdownload', '0.0.7', { + 'checksums': ['20507edb8e89406a1fbd7775e6e2a3d81a4dd633dd506b0e9cf0e1613e831d6a'], + }), + ('fastcore', '1.5.27', { + 'checksums': ['c6b66b35569d17251e25999bafc7d9bcdd6446c1e710503c08670c3ff1eef271'], + }), + ('fastprogress', '1.0.3', { + 'checksums': ['7a17d2b438890f838c048eefce32c4ded47197ecc8ea042cecc33d3deb8022f5'], + }), + (name, version, { + 'checksums': ['ccef6a185ae3a637efc9bcd9fea8e48b75f454d0ebad3b6df426f22fae20039d'], + }), +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/f/fastjet-contrib/fastjet-contrib-1.049-gompi-2022a.eb b/easybuild/easyconfigs/f/fastjet-contrib/fastjet-contrib-1.049-gompi-2022a.eb new file mode 100644 index 00000000000..be269c4a4cd --- /dev/null +++ b/easybuild/easyconfigs/f/fastjet-contrib/fastjet-contrib-1.049-gompi-2022a.eb @@ -0,0 +1,32 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'ConfigureMake' + +name = 'fastjet-contrib' +version = '1.049' + +homepage = 'https://fastjet.hepforge.org/contrib/' +description = """3rd party extensions of FastJet""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +toolchainopts = {'optarch': True, 'pic': True} + +source_urls = ['https://fastjet.hepforge.org/contrib/downloads/'] +sources = ['fjcontrib-' + version + '.tar.gz'] +checksums = ['ae2ed6206bc6278b65e99a4f78df0eeb2911f301a28fb57b50c573c0d5869987'] + +dependencies = [ + ('fastjet', '3.4.0') +] + +build_cmd_targets = ['', 'fragile-shared'] +install_cmd = "make install && make fragile-shared-install" + +sanity_check_paths = { + 'files': ['lib/libfastjetcontribfragile.%s' % SHLIB_EXT], + 'dirs': ['include/fastjet/contrib'] +} + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0-gompi-2022a.eb b/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0-gompi-2022a.eb new file mode 100644 index 00000000000..631c87a53f4 --- /dev/null +++ b/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0-gompi-2022a.eb @@ -0,0 +1,45 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'ConfigureMake' + +name = 'fastjet' +version = '3.4.0' + +homepage = 'https://fastjet.fr/' +description = """A software package for jet finding in pp and e+e- collisions""" + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'optarch': True, 'pic': True} + +source_urls = ['https://fastjet.fr/repo/'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['fastjet-3.4.0_excludeSISCone.patch'] +checksums = [ + 'ee07c8747c8ead86d88de4a9e4e8d1e9e7d7614973f5631ba8297f7a02478b91', + '698902b4c4d54873d640239461cccc036234986ae8d6a33ceb649462ade971d3' # fastjet-3.4.0_excludeSISCone.patch +] + +builddependencies = [ + ('Autotools', '20220317'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('siscone', '3.0.5'), + ('CGAL', '4.14.3'), +] +# For CGAL >=5 +# configopts = '--enable-cgal-header-only --enable-pyext --enable-allplugins --enable-allcxxplugins ' +configopts = '--enable-cgal --enable-pyext --enable-allplugins --enable-allcxxplugins ' +configopts += "--enable-shared" + +sanity_check_paths = { + 'files': ['lib/libfastjet.%s' % SHLIB_EXT, 'bin/fastjet-config'], + 'dirs': ['include/fastjet'], +} +sanity_check_commands = ["python -c 'import fastjet'"] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0_excludeSISCone.patch b/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0_excludeSISCone.patch new file mode 100644 index 00000000000..5adb5bcab24 --- /dev/null +++ b/easybuild/easyconfigs/f/fastjet/fastjet-3.4.0_excludeSISCone.patch @@ -0,0 +1,75 @@ +# Author: Alexander Puck Neuwirth +# We don't want to use the shipped siscone, but use the system/easybuild +# installed version of siscone +--- fastjet-3.4.0.orig/configure.ac 2021-06-25 15:38:14.000000000 +0200 ++++ fastjet-3.4.0/configure.ac 2022-11-11 12:22:21.863457311 +0100 +@@ -438,6 +438,12 @@ + fi + + dnl SISCone ++AC_ARG_WITH(bundle-siscone, ++ [ --with-bundle-siscone Build the bundled SISCone library [default=no]], ++ [bundle_siscone=$withval], ++ [bundle_siscone=no]) ++AM_CONDITIONAL(BUNDLE_SISCONE, test x$bundle_siscone != xno) ++ + ACX_CHECK_PLUGIN(SISCone, siscone, SISCONE, yes, + [CONFIG_LIBS_PLUGINS=${CONFIG_LIBS_PLUGINS}" -lsiscone_spherical -lsiscone" + CONFIG_LIBS_PLUGINS_STATIC=${CONFIG_LIBS_PLUGINS_STATIC}" \${installationdir}/lib/libsiscone.a \${installationdir}/lib/libsiscone_spherical.a"]) +--- fastjet-3.4.0.orig/example/Makefile.am 2021-06-25 15:37:05.000000000 +0200 ++++ fastjet-3.4.0/example/Makefile.am 2022-11-11 12:45:45.876416000 +0100 +@@ -43,7 +43,7 @@ + 03_plugin_CXXFLAGS = $(AM_CXXFLAGS) $(CGAL_CPPFLAGS) -I$(srcdir)/../include + 03_plugin_LDADD = ../src/libfastjet.la $(CGAL_LIBS) + 03_plugin_CXXFLAGS += -I$(srcdir)/../plugins/SISCone -I$(srcdir)/../plugins/SISCone/siscone +-03_plugin_LDADD += ../plugins/SISCone/libSISConePlugin.la ../plugins/SISCone/siscone/siscone/libsiscone.la ../plugins/SISCone/siscone/siscone/spherical/libsiscone_spherical.la ++03_plugin_LDADD += ../plugins/SISCone/libSISConePlugin.la + else + EXTRA_DIST += 03-plugin.cc + endif +@@ -125,7 +125,7 @@ + fastjet_areas_LDADD = ../src/libfastjet.la $(CGAL_LIBS) + if BUILD_PLUGIN_SISCONE + fastjet_areas_CXXFLAGS += -I$(srcdir)/../plugins/SISCone -I$(srcdir)/../plugins/SISCone/siscone +-fastjet_areas_LDADD += ../plugins/SISCone/libSISConePlugin.la ../plugins/SISCone/siscone/siscone/libsiscone.la ../plugins/SISCone/siscone/siscone/spherical/libsiscone_spherical.la ++fastjet_areas_LDADD += ../plugins/SISCone/libSISConePlugin.la + endif + + fastjet_timing_plugins_SOURCES = fastjet_timing_plugins.cc CmdLine.cc +@@ -135,7 +135,7 @@ + fastjet_timing_plugins_LDADD += ../tools/libfastjettools.la + if BUILD_PLUGIN_SISCONE + fastjet_timing_plugins_CXXFLAGS += -I$(srcdir)/../plugins/SISCone -I$(srcdir)/../plugins/SISCone/siscone +-fastjet_timing_plugins_LDADD += ../plugins/SISCone/libSISConePlugin.la ../plugins/SISCone/siscone/siscone/libsiscone.la ../plugins/SISCone/siscone/siscone/spherical/libsiscone_spherical.la ++fastjet_timing_plugins_LDADD += ../plugins/SISCone/libSISConePlugin.la + endif + if BUILD_PLUGIN_CDFCONES + fastjet_timing_plugins_CXXFLAGS += -I$(srcdir)/../plugins/CDFCones +--- fastjet-3.4.0.orig/plugins/SISCone/Makefile.am 2021-06-25 15:37:05.000000000 +0200 ++++ fastjet-3.4.0/plugins/SISCone/Makefile.am 2022-11-11 12:47:47.412329000 +0100 +@@ -1,12 +1,22 @@ +-SUBDIRS = siscone fastjet . ++SUBDIRS = fastjet . + + if MONOLITHIC_PLUGINS + noinst_LTLIBRARIES = libSISConePlugin.la + else + lib_LTLIBRARIES = libSISConePlugin.la + endif +-libSISConePlugin_la_CXXFLAGS = $(AM_CXXFLAGS) -I$(srcdir) -I$(srcdir)/siscone -I$(srcdir)/../../include -I./siscone ++libSISConePlugin_la_CXXFLAGS = $(AM_CXXFLAGS) -I$(srcdir) -I$(srcdir)/../../include ++ ++if BUNDLE_SISCONE ++SUBDIRS += siscone ++libSISConePlugin_la_CXXFLAGS += -I$(srcdir)/siscone ++libSISConePlugin_la_LIBADD = \ ++ $(top_builddir)/plugins/SISCone/siscone/siscone/libsiscone.la \ ++ $(top_builddir)/plugins/SISCone/siscone/siscone/spherical/libsiscone_spherical.la ++else ++libSISConePlugin_la_LIBADD = -lsiscone -lsiscone_spherical ++endif + libSISConePlugin_la_SOURCES = SISConeBasePlugin.cc SISConePlugin.cc SISConeSphericalPlugin.cc +-libSISConePlugin_la_LIBADD = ../../src/libfastjet.la siscone/siscone/libsiscone.la siscone/siscone/spherical/libsiscone_spherical.la ++ + + EXTRA_DIST = makefile.static diff --git a/easybuild/easyconfigs/f/ffnvcodec/ffnvcodec-11.1.5.2.eb b/easybuild/easyconfigs/f/ffnvcodec/ffnvcodec-11.1.5.2.eb new file mode 100644 index 00000000000..fa442ed401f --- /dev/null +++ b/easybuild/easyconfigs/f/ffnvcodec/ffnvcodec-11.1.5.2.eb @@ -0,0 +1,32 @@ +easyblock = 'ConfigureMake' + +name = 'ffnvcodec' +version = '11.1.5.2' + +homepage = 'https://git.videolan.org/?p=ffmpeg/nv-codec-headers.git' + +description = """FFmpeg nvidia headers. Adds support for nvenc and nvdec. Requires Nvidia GPU and drivers to be present +(picked up dynamically).""" + +toolchain = SYSTEM + +sources = [{ + 'git_config': { + 'url': 'https://git.videolan.org/git/ffmpeg/', + 'repo_name': 'nv-codec-headers', + 'tag': 'n%(version)s', + }, + 'filename': SOURCE_TAR_GZ, +}] +checksums = [None] + +skipsteps = ['configure'] + +preinstallopts = 'sed -i "s|PREFIX =.*|PREFIX ?= %(installdir)s|" Makefile && ' + +sanity_check_paths = { + 'files': ['include/ffnvcodec/nvEncodeAPI.h', 'lib/pkgconfig/ffnvcodec.pc'], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/f/finder/finder-1.1.0-foss-2021b.eb b/easybuild/easyconfigs/f/finder/finder-1.1.0-foss-2021b.eb new file mode 100644 index 00000000000..8cf70e725c4 --- /dev/null +++ b/easybuild/easyconfigs/f/finder/finder-1.1.0-foss-2021b.eb @@ -0,0 +1,70 @@ +# author: Denis Kristak (INUITS) +easyblock = 'Binary' + +name = 'finder' +version = '1.1.0' + +homepage = 'https://github.com/sagnikbanerjee15/Finder/' +description = """finder is a gene annotator pipeline which automates the process of downloading short reads, +aligning them and using the assembled transcripts to generate gene annotations.""" + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'openmp': True} + +source_urls = [ + 'https://github.com/sagnikbanerjee15/Finder/archive/', + 'ftp://ftp.ensemblgenomes.org/pub/plants/release-49/fasta/arabidopsis_thaliana/dna/' +] +sources = ['%(name)s_v%(version)s.tar.gz', 'Arabidopsis_thaliana.TAIR10.dna_sm.toplevel.fa.gz'] +patches = ['finder-%(version)s_run_bare_option.patch'] +checksums = [ + {'finder_v1.1.0.tar.gz': 'be416a01b94f2ac183fb9c4945b09b8f40ac0e40b12e2c08c343bd2aad28bf98'}, + {'Arabidopsis_thaliana.TAIR10.dna_sm.toplevel.fa.gz': + '4598dbd9f6913527933e9822e0d15d7016571de1f8e925c37917e840e8a453bd'}, + {'finder-1.1.0_run_bare_option.patch': '43ee4046bcecc1a1555ef0dc9b98487281c0344028ef6cf1428d24bbfd6cd1ca'}, +] + +dependencies = [ + ('STAR', '2.7.9a'), + ('SAMtools', '1.14'), + ('BEDTools', '2.30.0'), + ('AUGUSTUS', '3.4.0'), + ('BRAKER', '2.1.6'), + ('GeneMark-ET', '4.71'), + ('PsiCLASS', '1.0.3'), + ('olego', '1.1.9'), + ('GUSHR', '2020-09-28'), + ('gffread', '0.12.7'), + ('BEDOPS', '2.4.41'), + ('RegTools', '0.5.2'), + ('BLAST+', '2.12.0'), + ('CodAn', '1.2'), + ('GffCompare', '0.12.6'), + ('XZ', '5.2.5'), + ('bzip2', '1.0.8'), + ('Autotools', '20210726'), + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('Trimmomatic', '0.39', '-Java-11', SYSTEM), + ('Boost', '1.77.0'), + ('ruffus', '2.8.4'), + ('SRA-Toolkit', '3.0.0'), +] + +extract_sources = True + +install_cmd = "cp -r %(builddir)s/Finder-finder_v%(version)s/* %(installdir)s/ " + + +sanity_check_paths = { + 'files': ['run_finder'], + "dirs": [], +} + +modextrapaths = { + 'PATH': ['utils'] +} + +sanity_check_commands = ["finder --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/f/finder/finder-1.1.0_run_bare_option.patch b/easybuild/easyconfigs/f/finder/finder-1.1.0_run_bare_option.patch new file mode 100644 index 00000000000..5973e8a7e7f --- /dev/null +++ b/easybuild/easyconfigs/f/finder/finder-1.1.0_run_bare_option.patch @@ -0,0 +1,84 @@ +adding option to the run_finder script, to be able to run without using singularity or docker +author: Denis Kristak (INUITS) +diff -ruN Finder-finder_v1.1.0_orig/run_finder Finder-finder_v1.1.0/run_finder +--- Finder-finder_v1.1.0_orig/run_finder 2021-12-19 20:46:57.000000000 +0100 ++++ Finder-finder_v1.1.0/run_finder 2022-12-15 12:08:39.120630477 +0100 +@@ -45,7 +45,7 @@ + optional_named.add_argument( "--skip_cpd", "--skip_cpd", help = "Turn on this option to skip changepoint detection. Could be effective for grasses", action = "store_true" ) + optional_named.add_argument( "--exonerate_gff3", "-egff3", help = "Enter the exonerate output in gff3 format" ) + optional_named.add_argument( "--star_shared_mem", "--star_shared_mem", help = "Turn on this option if you want STAR to load the genome index into shared memory. This saves memory if multiple finder runs are executing on the same host, but might not work in your cluster environment.", action = "store_true" ) +- optional_named.add_argument( "--framework", "-fm", help = "Enter your choice of framework", choices = ["docker", "singularity"], default = "docker" ) ++ optional_named.add_argument( "--framework", "-fm", help = "Enter your choice of framework", choices = ["docker", "singularity", "bare"], default = "bare" ) + + # optional_named.add_argument("--intron_gff3","-intron_gff3",help="Enter the name and location of the file containing introns in gff3 format") + # optional_named.add_argument("--ground_truth_gtf","-gt_gtf",help="Enter the gtf filename of the actual annotation [for developmental purposes]") +@@ -86,6 +86,12 @@ + singularity_cmd += f" bash -c {command}" + os.system( singularity_cmd ) + ++def runBareCommand( command ): ++ """ ++ Runs the command directly on the system ++ """ ++ # Runs the main command ++ os.system( command ) + + def main(): + commandLineArg = sys.argv +@@ -98,8 +104,8 @@ + f"{'/'.join(options.genome.split('/')[:-1])}:{'/'.join(options.genome.split('/')[:-1])}", + f"{options.output_directory}:{options.output_directory}"] + +- cmd = f" \" ulimit -n $(ulimit -Hn) && " +- cmd += f" finder " ++ # cmd = f" \" " ++ cmd = f" finder " + cmd += f" --metadatafile {options.metadatafile} " + cmd += f" --output_directory {options.output_directory} " + cmd += f" --genome {options.genome} " +@@ -137,20 +143,16 @@ + cmd += f" --genemark_license {options.genemark_license}" + volumes_list.append( f"{'/'.join(options.genemark_license.split('/')[:-1])}:{'/'.join(options.genemark_license.split('/')[:-1])}" ) + +- cmd += f" \" " ++ # cmd += f" \" " + + volumes_list = list( set( volumes_list ) ) + + os.system( f"mkdir -p {options.output_directory}" ) +- os.system( f"which docker > {options.output_directory}/find_docker" ) +- os.system( f"which singularity > {options.output_directory}/find_singularity" ) ++ os.system( f"which docker > {options.output_directory}/find_docker 2> {options.output_directory}/find_docker.err" ) ++ os.system( f"which singularity > {options.output_directory}/find_singularity 2> {options.output_directory}/find_singularity.err" ) + +- docker_installed = 1 if "Command not found" not in open( f"{options.output_directory}/find_docker", "r" ).read() else 0 +- singularity_installed = 1 if "Command not found" not in open( f"{options.output_directory}/find_singularity", "r" ).read() else 0 +- +- if docker_installed == 0 and singularity_installed == 0: +- print( "You need to have either docker or singularity installed" ) +- sys.exit() ++ docker_installed = 1 if "no docker in" not in open( f"{options.output_directory}/find_docker", "r" ).read() else 0 ++ singularity_installed = 1 if "no singularity in" not in open( f"{options.output_directory}/find_singularity", "r" ).read() else 0 + + framework_of_choice = "" + if options.framework == "docker": +@@ -165,6 +167,9 @@ + else: + framework_of_choice = "docker" + ++ elif options.framework == "bare": ++ framework_of_choice = "bare" ++ + if framework_of_choice == "docker": + os.system( "docker pull sagnikbanerjee15/finder:1.1.0" ) + runDockerCommand( name = "finder", +@@ -189,6 +194,9 @@ + memory = '300g' + ) + ++ elif framework_of_choice == "bare": ++ runBareCommand(command=cmd) ++ + + if __name__ == "__main__": + main() diff --git a/easybuild/easyconfigs/f/flatbuffers/flatbuffers-2.0.7-GCCcore-11.3.0.eb b/easybuild/easyconfigs/f/flatbuffers/flatbuffers-2.0.7-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..019f393bdd0 --- /dev/null +++ b/easybuild/easyconfigs/f/flatbuffers/flatbuffers-2.0.7-GCCcore-11.3.0.eb @@ -0,0 +1,60 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'CMakeNinja' + +name = 'flatbuffers' +version = '2.0.7' + +homepage = 'https://github.com/google/flatbuffers/' +description = """FlatBuffers: Memory Efficient Serialization Library + +Includes the Flatbuffers compiler, C/C++ bindings and Python runtime library. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/google/flatbuffers/archive/v%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['4c7986174dc3941220bf14feaacaad409c3e1526d9ad7f490366fede9a6f43fa'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +# Install into the same dir as the Python extension which is /lib +configopts = '-DFLATBUFFERS_ENABLE_PCH=ON -DCMAKE_INSTALL_LIBDIR=lib' + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'source_urls': [PYPI_SOURCE], + 'download_dep_fail': True, + 'use_pip': True, + 'sanity_pip_check': True, +} + +exts_list = [ + ('flatbuffers', version, { + 'sources': { + 'download_filename': SOURCE_TAR_GZ, + 'filename': '%(name)s-python-%(version)s.tar.gz', + }, + 'checksums': ['0ae7d69c5b82bf41962ca5fde9cc43033bc9501311d975fd5a25e8a7d29c1245'], + }), +] + +sanity_check_paths = { + 'files': ['include/flatbuffers/flatbuffers.h', 'bin/flatc', 'lib/libflatbuffers.a'], + 'dirs': ['lib/cmake', 'lib/python%(pyshortver)s/site-packages'], +} + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/f/flatbuffers/flatbuffers-23.1.4-GCCcore-12.2.0.eb b/easybuild/easyconfigs/f/flatbuffers/flatbuffers-23.1.4-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..6a6c59241f7 --- /dev/null +++ b/easybuild/easyconfigs/f/flatbuffers/flatbuffers-23.1.4-GCCcore-12.2.0.eb @@ -0,0 +1,33 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'CMakeNinja' + +name = 'flatbuffers' +version = '23.1.4' + +homepage = 'https://github.com/google/flatbuffers/' +description = """FlatBuffers: Memory Efficient Serialization Library""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/google/flatbuffers/archive/v%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['801871ff3747838c0dd9730fc44ca9cc453ff42f9c8a0a2f1b33776d2ca5e4b9'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('Ninja', '1.11.1'), + ('Python', '3.10.8'), +] + +configopts = '-DFLATBUFFERS_ENABLE_PCH=ON ' + +sanity_check_paths = { + 'files': ['include/flatbuffers/flatbuffers.h', 'bin/flatc', 'lib/libflatbuffers.a'], + 'dirs': ['lib/cmake'], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/f/flowFDA/flowFDA-0.99-20220602-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/f/flowFDA/flowFDA-0.99-20220602-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..ff0965141f5 --- /dev/null +++ b/easybuild/easyconfigs/f/flowFDA/flowFDA-0.99-20220602-foss-2022a-R-4.2.1.eb @@ -0,0 +1,28 @@ +easyblock = 'RPackage' + +name = 'flowFDA' +local_commit = 'a7e931d' +version = '0.99-20220602' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/FMKerckhof/flowFDA' +description = """R package for analysing flow cytometry experiments with model based clustering, + functional principal component analysis""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/FMKerckhof/flowFDA/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['80942abd4760bbaa815c909749e0d2746cf7838967b555f7035d1bf0ff149724'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/f/fpocket/fpocket-3.1.4.2-gompi-2020a.eb b/easybuild/easyconfigs/f/fpocket/fpocket-3.1.4.2-gompi-2020a.eb index 60f21578c56..5d4d5c538a3 100644 --- a/easybuild/easyconfigs/f/fpocket/fpocket-3.1.4.2-gompi-2020a.eb +++ b/easybuild/easyconfigs/f/fpocket/fpocket-3.1.4.2-gompi-2020a.eb @@ -20,7 +20,7 @@ dependencies = [('netCDF', '4.7.4')] parallel = 1 # Don't overwrite $LD_LIBRARY_PATH, but append fpocket paths to it. -prebuildopts = 'sed -i "s/LD_LIBRARY_PATH=/LD_LIBRARY_PATH=\$(LD_LIBRARY_PATH):/g" makefile && ' +prebuildopts = r'sed -i "s/LD_LIBRARY_PATH=/LD_LIBRARY_PATH=\$(LD_LIBRARY_PATH):/g" makefile && ' # Use CFLAGS from EB prebuildopts += 'sed -i "s/-O2.*c99/$CFLAGS/g" makefile && ' diff --git a/easybuild/easyconfigs/f/freetype-py/freetype-py-2.2.0-GCCcore-8.3.0-Python-3.7.4.eb b/easybuild/easyconfigs/f/freetype-py/freetype-py-2.2.0-GCCcore-8.3.0-Python-3.7.4.eb index 9c6c6da3372..369b48c506a 100644 --- a/easybuild/easyconfigs/f/freetype-py/freetype-py-2.2.0-GCCcore-8.3.0-Python-3.7.4.eb +++ b/easybuild/easyconfigs/f/freetype-py/freetype-py-2.2.0-GCCcore-8.3.0-Python-3.7.4.eb @@ -24,7 +24,7 @@ download_dep_fail = True use_pip = True # drop [toml] from setup_requires, see https://github.com/rougier/freetype-py/pull/129 -preinstallopts = "sed -i 's/setuptools_scm\[toml\]/setuptools_scm/g' setup.py && " +preinstallopts = r"sed -i 's/setuptools_scm\[toml\]/setuptools_scm/g' setup.py && " options = {'modulename': 'freetype'} diff --git a/easybuild/easyconfigs/g/GARLI/GARLI-2.01-gompi-2019a.eb b/easybuild/easyconfigs/g/GARLI/GARLI-2.01-gompi-2019a.eb index 16b75da45cb..ffb2cd9c28e 100644 --- a/easybuild/easyconfigs/g/GARLI/GARLI-2.01-gompi-2019a.eb +++ b/easybuild/easyconfigs/g/GARLI/GARLI-2.01-gompi-2019a.eb @@ -20,10 +20,10 @@ checksums = ['e7fd4c115f9112fd9a019dcb6314e3a9d989f56daa0f833a28dc8249e50988ef'] builddependencies = [('Autotools', '20180311')] -configopts = '--with-ncl=$EBROOTNCL' +configopts = '--with-ncl=$EBROOTNEXUSMINCL' dependencies = [ - ('ncl', '2.1.18'), + ('NEXUS-CL', '2.1.18'), ] sanity_check_paths = { diff --git a/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0.eb b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0.eb index dde91967953..b89321338eb 100644 --- a/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0.eb +++ b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0.eb @@ -36,6 +36,7 @@ patches = [ 'GCCcore-9.x-11.x_fix-unsigned-fpe-traps.patch', 'GCC-10.x_fix-libsanitizer-cyclades.patch', 'GCCcore-11_fix-libsanitzer-glibc-2.36.patch', + 'GCCcore-11.1.0_fix-AVX2-intrinsics.patch', 'GCCcore-11.3.0_fix-vectorizer.patch', ] checksums = [ @@ -52,6 +53,7 @@ checksums = [ '03a2e4aeda78d398edd680d6a1ba842b8ceb29c126ebb7fe2e3541ddfe4fbed4'}, {'GCC-10.x_fix-libsanitizer-cyclades.patch': 'ba1f1cdc3a370281a9c1a45758db48b7edbddb70a9f6b10951fe8a77e4931832'}, {'GCCcore-11_fix-libsanitzer-glibc-2.36.patch': '5c6c3b4655883a23dd9da7ef99751e5db23f35189c03689d2ab755b22cb39a60'}, + {'GCCcore-11.1.0_fix-AVX2-intrinsics.patch': 'a06c09cc6ba25ec4e0a28280eb6b25cdb331f7835d07ebb3a83536214d3d68fa'}, {'GCCcore-11.3.0_fix-vectorizer.patch': '7dff25b678e2f65b81d9bf0c8402ad46c25a04b0c0d610db50b763ecc5f9ef98'}, ] diff --git a/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0_fix-AVX2-intrinsics.patch b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0_fix-AVX2-intrinsics.patch new file mode 100644 index 00000000000..08381e2694d --- /dev/null +++ b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.1.0_fix-AVX2-intrinsics.patch @@ -0,0 +1,129 @@ +Fix wrongly implemented _mm_loadu_si32/16 resulting in failures in e.g. PyTorch tests +due to wrong values as the order in the vectorized elements is wrong. + +From 85568e505c3b06708ec0fb21d1ab4f78e0c66896 Mon Sep 17 00:00:00 2001 +From: Jakub Jelinek +Date: Mon, 14 Mar 2022 10:44:38 +0100 +Subject: [PATCH 1/1] i386: Fix up _mm_loadu_si{16,32} [PR99754] + +These intrinsics are supposed to do an unaligned may_alias load +of a 16-bit or 32-bit value and store it as the first element of +a 128-bit integer vector, with all other elements cleared. + +The current _mm_storeu_* implementation implements that correctly, uses +__*_u types to do the store and extracts the first element of a vector into +it. +But _mm_loadu_si{16,32} gets it all wrong. It performs an aligned +non-may_alias load and because _mm_set_epi{16,32} has the args reversed, +it also inserts it into the last vector element instead of first. + +The following patch fixes that. + +Note, while the Intrinsics guide for _mm_loadu_si32 says SSE2, +for _mm_loadu_si16 it says strangely SSE. But the intrinsics +returns __m128i, which is only defined in emmintrin.h, and +_mm_set_epi16 is also only SSE2 and later in emmintrin.h. +Even clang defines it in emmintrin.h and ends up with inlining +failure when calling _mm_loadu_si16 from sse,no-sse2 function. +So, isn't that a bug in the intrinsic guide instead? + +2022-03-14 Jakub Jelinek + + PR target/99754 + * config/i386/emmintrin.h (_mm_loadu_si32): Put loaded value into + first rather than last element of the vector, use __m32_u to do + a really unaligned load, use just 0 instead of (int)0. + (_mm_loadu_si16): Put loaded value into first rather than last + element of the vector, use __m16_u to do a really unaligned load, + use just 0 instead of (short)0. + + * gcc.target/i386/pr99754-1.c: New test. + * gcc.target/i386/pr99754-2.c: New test. +--- + gcc/config/i386/emmintrin.h | 5 ++--- + gcc/testsuite/gcc.target/i386/pr99754-1.c | 20 +++++++++++++++++++ + gcc/testsuite/gcc.target/i386/pr99754-2.c | 24 +++++++++++++++++++++++ + 3 files changed, 46 insertions(+), 3 deletions(-) + create mode 100644 gcc/testsuite/gcc.target/i386/pr99754-1.c + create mode 100644 gcc/testsuite/gcc.target/i386/pr99754-2.c + +diff --git a/gcc/config/i386/emmintrin.h b/gcc/config/i386/emmintrin.h +index eb6de5c5038..ead06228572 100644 +--- a/gcc/config/i386/emmintrin.h ++++ b/gcc/config/i386/emmintrin.h +@@ -718,14 +718,13 @@ _mm_loadu_si64 (void const *__P) + extern __inline __m128i __attribute__((__gnu_inline__, __always_inline__, __artificial__)) + _mm_loadu_si32 (void const *__P) + { +- return _mm_set_epi32 (*(int *)__P, (int)0, (int)0, (int)0); ++ return _mm_set_epi32 (0, 0, 0, (*(__m32_u *)__P)[0]); + } + + extern __inline __m128i __attribute__((__gnu_inline__, __always_inline__, __artificial__)) + _mm_loadu_si16 (void const *__P) + { +- return _mm_set_epi16 (*(short *)__P, (short)0, (short)0, (short)0, +- (short)0, (short)0, (short)0, (short)0); ++ return _mm_set_epi16 (0, 0, 0, 0, 0, 0, 0, (*(__m16_u *)__P)[0]); + } + + extern __inline void __attribute__((__gnu_inline__, __always_inline__, __artificial__)) +diff --git a/gcc/testsuite/gcc.target/i386/pr99754-1.c b/gcc/testsuite/gcc.target/i386/pr99754-1.c +new file mode 100644 +index 00000000000..9c953724881 +--- /dev/null ++++ b/gcc/testsuite/gcc.target/i386/pr99754-1.c +@@ -0,0 +1,20 @@ ++/* PR target/99754 */ ++/* { dg-do run } */ ++/* { dg-options "-O2 -msse2" } */ ++/* { dg-require-effective-target sse2 } */ ++ ++#include "sse2-check.h" ++#include ++ ++static void ++sse2_test (void) ++{ ++ union { unsigned char buf[32]; long long ll; } u; ++ u.buf[1] = 0xfe; ++ u.buf[2] = 0xca; ++ u.buf[17] = 0xaa; ++ u.buf[18] = 0x55; ++ _mm_storeu_si16 (&u.buf[17], _mm_loadu_si16 (&u.buf[1])); ++ if (u.buf[17] != 0xfe || u.buf[18] != 0xca) ++ abort (); ++} +diff --git a/gcc/testsuite/gcc.target/i386/pr99754-2.c b/gcc/testsuite/gcc.target/i386/pr99754-2.c +new file mode 100644 +index 00000000000..f7a1dd3e124 +--- /dev/null ++++ b/gcc/testsuite/gcc.target/i386/pr99754-2.c +@@ -0,0 +1,24 @@ ++/* PR target/99754 */ ++/* { dg-do run } */ ++/* { dg-options "-O2 -msse2" } */ ++/* { dg-require-effective-target sse2 } */ ++ ++#include "sse2-check.h" ++#include ++ ++static void ++sse2_test (void) ++{ ++ union { unsigned char buf[32]; long long ll; } u; ++ u.buf[1] = 0xbe; ++ u.buf[2] = 0xba; ++ u.buf[3] = 0xfe; ++ u.buf[4] = 0xca; ++ u.buf[17] = 0xaa; ++ u.buf[18] = 0x55; ++ u.buf[19] = 0xaa; ++ u.buf[20] = 0x55; ++ _mm_storeu_si32 (&u.buf[17], _mm_loadu_si32 (&u.buf[1])); ++ if (u.buf[17] != 0xbe || u.buf[18] != 0xba || u.buf[19] != 0xfe || u.buf[20] != 0xca) ++ abort (); ++} +-- +2.31.1 + diff --git a/easybuild/easyconfigs/g/GCCcore/GCCcore-11.2.0.eb b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.2.0.eb index 9d40637c25c..56cebe7e95f 100644 --- a/easybuild/easyconfigs/g/GCCcore/GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/g/GCCcore/GCCcore-11.2.0.eb @@ -35,6 +35,7 @@ patches = [ 'GCCcore-9.3.0_gmp-c99.patch', 'GCCcore-9.x-11.x_fix-unsigned-fpe-traps.patch', 'GCCcore-11_fix-libsanitzer-glibc-2.36.patch', + 'GCCcore-11.1.0_fix-AVX2-intrinsics.patch', 'GCCcore-11.3.0_fix-vectorizer.patch', ] checksums = [ @@ -50,6 +51,7 @@ checksums = [ {'GCCcore-9.x-11.x_fix-unsigned-fpe-traps.patch': '03a2e4aeda78d398edd680d6a1ba842b8ceb29c126ebb7fe2e3541ddfe4fbed4'}, {'GCCcore-11_fix-libsanitzer-glibc-2.36.patch': '5c6c3b4655883a23dd9da7ef99751e5db23f35189c03689d2ab755b22cb39a60'}, + {'GCCcore-11.1.0_fix-AVX2-intrinsics.patch': 'a06c09cc6ba25ec4e0a28280eb6b25cdb331f7835d07ebb3a83536214d3d68fa'}, {'GCCcore-11.3.0_fix-vectorizer.patch': '7dff25b678e2f65b81d9bf0c8402ad46c25a04b0c0d610db50b763ecc5f9ef98'}, ] diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-foss-2021b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-foss-2021b.eb new file mode 100644 index 00000000000..0546c798085 --- /dev/null +++ b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-foss-2021b.eb @@ -0,0 +1,69 @@ +easyblock = 'ConfigureMake' + +name = 'GDAL' +version = '2.4.4' + +homepage = 'https://www.gdal.org' +description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style + Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model + to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for + data translation and processing.""" + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'usempi': True, 'extra_cxxflags': "-fpermissive"} + +source_urls = ['https://download.osgeo.org/gdal/%(version)s/'] +sources = [SOURCELOWER_TAR_XZ] +patches = [ + 'GDAL-3.0.0_fix-python-CC-CXX.patch', + 'GDAL-2.4.4_fix-include-limits.patch', +] +checksums = [ + {'gdal-2.4.4.tar.xz': 'a383bd3cf555d6e1169666b01b5b3025b2722ed39e834f1b65090f604405dcd8'}, + {'GDAL-3.0.0_fix-python-CC-CXX.patch': '223a0ed1afb245527d546bb19e4f80c00f768516ab106d82e53cf36b5a1a2381'}, + {'GDAL-2.4.4_fix-include-limits.patch': 'f8d9f74dabc1167a88d41f5c715d9d9b098016c94eec0339b2f6f8dfe3c05deb'}, +] + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('netCDF', '4.8.1'), + ('expat', '2.4.1'), + ('GEOS', '3.9.1'), + ('SQLite', '3.36'), + ('libxml2', '2.9.10'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.0.6'), + ('JasPer', '2.0.33'), + ('LibTIFF', '4.3.0'), + ('zlib', '1.2.11'), + ('cURL', '7.78.0'), + ('PCRE', '8.45'), + ('PROJ', '8.1.0'), + ('libgeotiff', '1.7.0'), + ('SciPy-bundle', '2021.10'), + ('HDF5', '1.12.1'), + ('HDF', '4.2.15'), +] + +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' +configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' +configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' +configopts += ' --with-png=$EBROOTLIBPNG --with-sqlite3=$EBROOTSQLITE --with-jasper=$EBROOTJASPER' +configopts += ' --with-libtiff=$EBROOTLIBTIFF --with-pcre=$EBROOTPCRE --with-python=$EBROOTPYTHON/bin/python' +configopts += ' --with-geotiff=$EBROOTLIBGEOTIFF --with-hdf4=$EBROOTHDF' + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include', 'lib/python%(pyshortver)s/site-packages'] +} + +sanity_check_commands = ["python -c 'import osgeo.gdal'"] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-intel-2021b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-intel-2021b.eb new file mode 100644 index 00000000000..4f817551b4a --- /dev/null +++ b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4-intel-2021b.eb @@ -0,0 +1,71 @@ +easyblock = 'ConfigureMake' + +name = 'GDAL' +version = '2.4.4' + +homepage = 'https://www.gdal.org' +description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style + Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model + to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for + data translation and processing.""" + +toolchain = {'name': 'intel', 'version': '2021b'} +toolchainopts = {'usempi': True, 'extra_cxxflags': "-fpermissive"} + +source_urls = ['https://download.osgeo.org/gdal/%(version)s/'] +sources = [SOURCELOWER_TAR_XZ] +patches = [ + 'GDAL-3.0.0_fix-python-CC-CXX.patch', + 'GDAL-2.4.4_fix-include-limits.patch', +] +checksums = [ + {'gdal-2.4.4.tar.xz': 'a383bd3cf555d6e1169666b01b5b3025b2722ed39e834f1b65090f604405dcd8'}, + {'GDAL-3.0.0_fix-python-CC-CXX.patch': '223a0ed1afb245527d546bb19e4f80c00f768516ab106d82e53cf36b5a1a2381'}, + {'GDAL-2.4.4_fix-include-limits.patch': 'f8d9f74dabc1167a88d41f5c715d9d9b098016c94eec0339b2f6f8dfe3c05deb'}, +] + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('netCDF', '4.8.1'), + ('expat', '2.4.1'), + ('GEOS', '3.9.1'), + ('SQLite', '3.36'), + ('libxml2', '2.9.10'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.0.6'), + ('JasPer', '2.0.33'), + ('LibTIFF', '4.3.0'), + ('zlib', '1.2.11'), + ('cURL', '7.78.0'), + ('PCRE', '8.45'), + ('PROJ', '8.1.0'), + ('libgeotiff', '1.7.0'), + ('SciPy-bundle', '2021.10'), + ('HDF5', '1.12.1'), + ('HDF', '4.2.15'), +] + +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' +configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' +configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' +configopts += ' --with-png=$EBROOTLIBPNG --with-sqlite3=$EBROOTSQLITE --with-jasper=$EBROOTJASPER' +configopts += ' --with-libtiff=$EBROOTLIBTIFF --with-pcre=$EBROOTPCRE --with-python=$EBROOTPYTHON/bin/python' +configopts += ' --with-geotiff=$EBROOTLIBGEOTIFF --with-hdf4=$EBROOTHDF' + +prebuildopts = 'env LDSHARED="$CC -shared" ' + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include', 'lib/python%(pyshortver)s/site-packages'] +} + +sanity_check_commands = ["python -c 'import osgeo.gdal'"] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4_fix-include-limits.patch b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4_fix-include-limits.patch new file mode 100644 index 00000000000..9734b37c312 --- /dev/null +++ b/easybuild/easyconfigs/g/GDAL/GDAL-2.4.4_fix-include-limits.patch @@ -0,0 +1,13 @@ +add missing include statement for limits header file +fixes "error: numeric_limits is not a member of std" +author: Kenneth Hoste (HPC-UGent) +--- /tmp/vsc40023/easybuild_build/GDAL/2.4.4/foss-2021b/gdal-2.4.4/ogr/ogrsf_frmts/cad/libopencad/dwg/r2000.cpp.orig 2023-01-11 17:38:21.326828174 +0100 ++++ /tmp/vsc40023/easybuild_build/GDAL/2.4.4/foss-2021b/gdal-2.4.4/ogr/ogrsf_frmts/cad/libopencad/dwg/r2000.cpp 2023-01-11 17:38:36.009850820 +0100 +@@ -38,6 +38,7 @@ + #include + #include + #include ++#include + + #if ((defined(__sun__) || defined(__FreeBSD__)) && __GNUC__ == 4 && __GNUC_MINOR__ == 8) || defined(__ANDROID__) + // gcc 4.8 on Solaris 11.3 or FreeBSD 11 doesn't have std::string diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-foss-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-foss-2020a-Python-3.8.2.eb index 4b4c7fecd75..e30c6613eda 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-foss-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-foss-2020a-Python-3.8.2.eb @@ -42,7 +42,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=$EBROOTLIBXML2 --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-intel-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-intel-2020a-Python-3.8.2.eb index 4ee0696bbbf..572bd3e1396 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-intel-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.0.4-intel-2020a-Python-3.8.2.eb @@ -42,7 +42,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --without-hdf4 --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=$EBROOTLIBXML2 --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-foss-2020b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-foss-2020b.eb index 71748cbee23..2484b33b3cd 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-foss-2020b.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-foss-2020b.eb @@ -45,7 +45,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-fosscuda-2020b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-fosscuda-2020b.eb index 606bd64d0d3..a2b483559ef 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-fosscuda-2020b.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-fosscuda-2020b.eb @@ -45,7 +45,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-intel-2020b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-intel-2020b.eb index 09c2c1bb820..1168e3faf6c 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-intel-2020b.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.2.1-intel-2020b.eb @@ -49,7 +49,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.3.0-foss-2021a.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.3.0-foss-2021a.eb index 22efb63f6f7..4a7a24c3204 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.3.0-foss-2021a.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.3.0-foss-2021a.eb @@ -45,7 +45,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.3.2-foss-2021b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.3.2-foss-2021b.eb index b16b9435a10..5634a3d1021 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.3.2-foss-2021b.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.3.2-foss-2021b.eb @@ -45,7 +45,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.5.0-foss-2022a.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.5.0-foss-2022a.eb index cb1e78203d1..6cf3d77cc5c 100644 --- a/easybuild/easyconfigs/g/GDAL/GDAL-3.5.0-foss-2022a.eb +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.5.0-foss-2022a.eb @@ -45,7 +45,7 @@ dependencies = [ ('HDF', '4.2.15'), ] -preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +preconfigopts = r"sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2-foss-2022b.eb b/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2-foss-2022b.eb new file mode 100644 index 00000000000..01346b45e3a --- /dev/null +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2-foss-2022b.eb @@ -0,0 +1,81 @@ +easyblock = 'CMakeMake' + +name = 'GDAL' +version = '3.6.2' + +homepage = 'https://www.gdal.org' +description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style + Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model + to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for + data translation and processing.""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://download.osgeo.org/gdal/%(version)s/'] +sources = [SOURCELOWER_TAR_XZ] +patches = ['GDAL-3.6.2_fix-python-CC-CXX.patch'] +checksums = [ + {'gdal-3.6.2.tar.xz': '35f40d2e08061b342513cdcddc2b997b3814ef8254514f0ef1e8bc7aa56cf681'}, + {'GDAL-3.6.2_fix-python-CC-CXX.patch': '859b874b0c8ff7626a76d51f008bf05b7f89a35b325bdd1d126d2364154acc63'}, +] + +builddependencies = [ + ('CMake', '3.24.3'), + ('pkgconf', '1.9.3'), + ('Bison', '3.8.2'), +] + +dependencies = [ + ('Python', '3.10.8'), + ('netCDF', '4.9.0'), + ('expat', '2.4.9'), + ('GEOS', '3.11.1'), + ('SQLite', '3.39.4'), + ('libxml2', '2.10.3'), + ('libpng', '1.6.38'), + ('libjpeg-turbo', '2.1.4'), + ('JasPer', '4.0.0'), + ('LibTIFF', '4.4.0'), + ('zlib', '1.2.12'), + ('cURL', '7.86.0'), + ('PCRE', '8.45'), + ('PROJ', '9.1.1'), + ('libgeotiff', '1.7.1'), + ('SciPy-bundle', '2023.02'), + ('HDF5', '1.14.0'), + ('HDF', '4.2.15'), + ('Armadillo', '11.4.3'), + ('CFITSIO', '4.2.0'), + ('zstd', '1.5.2'), + ('giflib', '5.2.1'), + ('json-c', '0.16'), + ('Xerces-C++', '3.2.4'), + ('PCRE2', '10.40'), + ('OpenEXR', '3.1.5'), + ('Brunsli', '0.1'), + ('Qhull', '2020.2'), + ('LERC', '4.0.0'), +] + +# common configopts for static, shared library builds +_base_configopts = ' '.join([ + '-DGDAL_USE_INTERNAL_LIBS=OFF', + '-DArrow_DIR=$EBROOTARROW', + '-DGEOTIFF_INCLUDE_DIR=$EBROOTLIBGEOTIFF/include', + '-DPython_ROOT=$EBROOTPYTHON', +]) + +# iterative build for both static and shared libraries +configopts = [' '.join([_base_configopts, x]) for x in ['-DBUILD_SHARED_LIBS=OFF', '']] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include', 'lib/python%(pyshortver)s/site-packages'] +} + +sanity_check_commands = ["python -c 'import osgeo.gdal'"] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2_fix-python-CC-CXX.patch b/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2_fix-python-CC-CXX.patch new file mode 100644 index 00000000000..58528a793e6 --- /dev/null +++ b/easybuild/easyconfigs/g/GDAL/GDAL-3.6.2_fix-python-CC-CXX.patch @@ -0,0 +1,18 @@ +to ensure that correct compiler commands are used +Kenneth Hoste (HPC-UGent), updated for v3.6.2 by Jasper Grimm (UoY) +diff -ruN gdal-3.6.2.orig/swig/python/setup.py.in gdal-3.6.2/swig/python/setup.py.in +--- gdal-3.6.2.orig/swig/python/setup.py.in 2023-01-24 10:50:11.000000000 +0000 ++++ gdal-3.6.2/swig/python/setup.py.in 2023-01-02 14:38:17.000000000 +0000 +@@ -16,6 +16,12 @@ + from setuptools import find_packages + from setuptools import Extension + ++for key in ['CC', 'CXX']: ++ seqkey = '%s_SEQ' % key ++ if seqkey in os.environ: ++ os.environ[key] = os.environ[seqkey] ++ print('$%s set to %s (via $%s)' % (key, os.environ[key], seqkey)) ++ + # If CXX is defined in the environment, it will be used to link the .so + # but setuptools will be confused if it is made of several words like 'ccache g++' + # and it will try to use only the first word. diff --git a/easybuild/easyconfigs/g/GDGraph/GDGraph-1.56-GCCcore-11.3.0.eb b/easybuild/easyconfigs/g/GDGraph/GDGraph-1.56-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..512c17dc89d --- /dev/null +++ b/easybuild/easyconfigs/g/GDGraph/GDGraph-1.56-GCCcore-11.3.0.eb @@ -0,0 +1,64 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'Bundle' + +name = 'GDGraph' +version = '1.56' + +homepage = 'https://metacpan.org/release/GDGraph' +description = "GDGraph is a Perl package to generate charts" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/lstein/Perl-GD/archive/'] + +builddependencies = [ + ('binutils', '2.38'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('Perl', '5.34.1'), + ('libgd', '2.3.3'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.1.3'), +] + +# this is a bundle of Perl modules +exts_defaultclass = 'PerlModule' +exts_filter = ("perl -e 'require %(ext_name)s'", '') + +exts_list = [ + ('ExtUtils::PkgConfig', '1.16', { + 'source_urls': ['https://cpan.metacpan.org/authors/id/X/XA/XAOC/'], + 'sources': ['ExtUtils-PkgConfig-%(version)s.tar.gz'], + 'checksums': ['bbeaced995d7d8d10cfc51a3a5a66da41ceb2bc04fedcab50e10e6300e801c6e'], + }), + ('GD', '2.76', { + 'source_urls': ['https://cpan.metacpan.org/authors/id/R/RU/RURBAN/'], + 'sources': ['GD-%(version)s.tar.gz'], + 'checksums': ['693d9e3d709e9188a682cb9090a77b70aac12a04e84128677577b94e4331775b'], + }), + ('GD::Text', '0.86', { + 'source_urls': ['https://cpan.metacpan.org/authors/id/M/MV/MVERB/'], + 'sources': ['GDTextUtil-%(version)s.tar.gz'], + 'checksums': ['886ecbf85cfe94f4135ee5689c4847a9ae783ecb99e6759e12c734f2dd6116bc'], + }), + ('GD::Graph', version, { + 'source_urls': ['https://cpan.metacpan.org/authors/id/B/BP/BPS/'], + 'sources': ['GDGraph-%(version)s.tar.gz'], + 'checksums': ['6f49cc4e59015480db9c9b6b18afd8c50be30886687b69411513d06f38971113'], + }), +] + +sanity_check_paths = { + 'files': ['bin/bdf2gdfont.pl'], + 'dirs': ['lib/perl5/site_perl/%(perlver)s/x86_64-linux-thread-multi', 'man'], +} + +modextrapaths = {'PERL5LIB': [ + 'lib/perl5/site_perl/%(perlver)s', + 'lib/perl5/site_perl/%(perlver)s/x86_64-linux-thread-multi', +]} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GEOS/GEOS-3.11.1-GCC-12.2.0.eb b/easybuild/easyconfigs/g/GEOS/GEOS-3.11.1-GCC-12.2.0.eb new file mode 100644 index 00000000000..42a88ada5cc --- /dev/null +++ b/easybuild/easyconfigs/g/GEOS/GEOS-3.11.1-GCC-12.2.0.eb @@ -0,0 +1,26 @@ +easyblock = 'CMakeMake' + +name = 'GEOS' +version = '3.11.1' + +homepage = 'https://trac.osgeo.org/geos' +description = """GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://download.osgeo.org/geos/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['6d0eb3cfa9f92d947731cc75f1750356b3bdfc07ea020553daf6af1c768e0be2'] + +builddependencies = [('CMake', '3.24.3')] + +# Build static and shared libraries +configopts = ['', '-DBUILD_SHARED_LIBS=OFF'] + +sanity_check_paths = { + 'files': ['bin/geos-config', 'lib/libgeos.%s' % SHLIB_EXT, 'lib/libgeos.a', 'include/geos.h'], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/g/GEOS/GEOS-3.9.1-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/g/GEOS/GEOS-3.9.1-intel-compilers-2021.4.0.eb new file mode 100644 index 00000000000..e2593941ddb --- /dev/null +++ b/easybuild/easyconfigs/g/GEOS/GEOS-3.9.1-intel-compilers-2021.4.0.eb @@ -0,0 +1,20 @@ +easyblock = 'ConfigureMake' + +name = 'GEOS' +version = '3.9.1' + +homepage = 'https://trac.osgeo.org/geos' +description = """GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)""" + +toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'} + +source_urls = ['https://download.osgeo.org/geos/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['7e630507dcac9dc07565d249a26f06a15c9f5b0c52dd29129a0e3d381d7e382a'] + +sanity_check_paths = { + 'files': ['bin/geos-config', 'lib/libgeos.%s' % SHLIB_EXT, 'lib/libgeos.a', 'include/geos.h'], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/g/GKeyll/GKeyll-20220803-foss-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/g/GKeyll/GKeyll-20220803-foss-2020a-Python-3.8.2.eb new file mode 100644 index 00000000000..9bec3e8ff96 --- /dev/null +++ b/easybuild/easyconfigs/g/GKeyll/GKeyll-20220803-foss-2020a-Python-3.8.2.eb @@ -0,0 +1,50 @@ +# Author J. Sassmannshause (Imperial College London/UK) + +easyblock = 'Waf' + +name = 'GKeyll' +version = '20220803' +local_commit = '4c3e568' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://gkeyll.readthedocs.io' +description = """Gkeyll v2.0 (pronounced as in the book “The Strange Case of Dr. Jekyll +and Mr. Hyde”) is a computational plasma physics code mostly written in C/C++ and LuaJIT. +Gkeyll contains solvers for gyrokinetic equations, Vlasov-Maxwell equations, and +multi-fluid equations. Gkeyll contains ab-initio and novel implementations of a number +of algorithms, and perhaps is unique in using a JIT compiled typeless dynamic language +for as its main implementation language.""" + +toolchain = {'name': 'foss', 'version': '2020a'} +toolchainopts = {'usempi': True} + +github_account = 'ammarhakim' +source_urls = ['https://github.com/ammarhakim/gkyl/archive'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['075867b602e3a50c13e72f7f0dc680c3591467ce61debd3c9a11f3e5dced0503'] + +dependencies = [ + ('Python', '3.8.2'), + ('ADIOS', '20210804', versionsuffix), + ('Eigen', '3.3.7'), + ('LuaJIT2-OpenResty', '2.1-20220411'), +] + +configopts = '--luajit-inc-dir=$EBROOTLUAJIT2MINOPENRESTY/include/luajit-2.1/ ' +configopts += '--extra-link-libs=" hdf5 mxml bz2 lz4 z zfp gomp" ' + +# Seems to be required as else all cores are being used +buildopts = ' -j %(parallel)s' + +sanity_check_paths = { + 'files': ['bin/gkyl', 'bin/gkyl', 'lib/libcomm.%s' % SHLIB_EXT, + 'lib/libdatastruct.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = [ + "gkyl -version", + "ctest_Range -?", +] + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/g/GLPK/GLPK-5.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/GLPK/GLPK-5.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..226f44dc49b --- /dev/null +++ b/easybuild/easyconfigs/g/GLPK/GLPK-5.0-GCCcore-12.2.0.eb @@ -0,0 +1,31 @@ +easyblock = 'ConfigureMake' + +name = 'GLPK' +version = '5.0' + +homepage = 'https://www.gnu.org/software/glpk/' +description = """The GLPK (GNU Linear Programming Kit) package is intended for + solving large-scale linear programming (LP), + mixed integer programming (MIP), and other related problems. + It is a set of routines written in ANSI C + and organized in the form of a callable library.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['4a1013eebb50f728fc601bdd833b0b2870333c3b3e5a816eeba921d95bec6f15'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('GMP', '6.2.1')] + +configopts = "--with-gmp" + +sanity_check_paths = { + 'files': ['bin/glpsol', 'include/glpk.h'] + + ['lib/libglpk.%s' % x for x in [SHLIB_EXT, 'a']], + 'dirs': [], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17-GCC-11.3.0.eb b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17-GCC-11.3.0.eb new file mode 100644 index 00000000000..ea2e6aa59ea --- /dev/null +++ b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17-GCC-11.3.0.eb @@ -0,0 +1,55 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel +# 2016-11-07 modified by: +# Adam Huffman +# The Francis Crick Institute + +easyblock = 'ConfigureMake' + +name = 'GMAP-GSNAP' +version = '2023-02-17' + +homepage = 'http://research-pub.gene.com/gmap/' +description = """GMAP: A Genomic Mapping and Alignment Program for mRNA and EST Sequences + GSNAP: Genomic Short-read Nucleotide Alignment Program""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['http://research-pub.gene.com/gmap/src/'] +sources = [SOURCELOWER_TAR_GZ] +patches = [ + 'GMAP-GSNAP-%(version)s_cleanup-headers.patch', + 'GMAP-GSNAP-%(version)s_fix-typecast.patch', +] +checksums = [ + {'gmap-gsnap-2023-02-17.tar.gz': 'd54abb6bc59da46823f5a1a9d94872a6b90468699112a6f375ddc7b91340db06'}, + {'GMAP-GSNAP-2023-02-17_cleanup-headers.patch': '7d17d4cbc717556e3a64475eb931b692e9d564b486acf6c9dbf4c2bf29853832'}, + {'GMAP-GSNAP-2023-02-17_fix-typecast.patch': 'eafe728cf00cf52320bbf4b710ef76b662df92533d22fa67dc273855c180296f'}, +] + +# with these deps you can use standard compressed files +# details in http://research-pub.gene.com/gmap/src/README +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.12'), +] + +# GSNAP uses MAX_STACK_READLENGTH to control the use of stack or heap memory depending on the read length +# details in http://research-pub.gene.com/gmap/src/README +# configopts = 'MAX_STACK_READLENGTH=300' + +runtest = 'check' + +sanity_check_paths = { + 'files': ['bin/gmap', 'bin/gsnap'], + 'dirs': [], +} + +sanity_check_commands = [ + "gmap --help", + "gsnap --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_cleanup-headers.patch b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_cleanup-headers.patch new file mode 100644 index 00000000000..99caa1f4ce8 --- /dev/null +++ b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_cleanup-headers.patch @@ -0,0 +1,52 @@ +Remove includes of non-existing headers +author: Alex Domingo (Vrije Universiteit Brussel) +--- src/simde/x86/avx512/fmadd.h.orig 2023-02-22 01:14:34.516573000 +0100 ++++ src/simde/x86/avx512/fmadd.h 2023-02-22 01:14:41.974985000 +0100 +@@ -30,7 +30,6 @@ + + #include "types.h" + #include "mov.h" +-#include "../fma.h" + + HEDLEY_DIAGNOSTIC_PUSH + SIMDE_DISABLE_UNWANTED_DIAGNOSTICS +--- src/simde/x86/avx512/fmsub.h.orig 2023-02-22 01:28:37.589836000 +0100 ++++ src/simde/x86/avx512/fmsub.h 2023-02-22 01:28:46.136128842 +0100 +@@ -30,7 +30,6 @@ + + #include "types.h" + #include "mov.h" +-#include "../fma.h" + + HEDLEY_DIAGNOSTIC_PUSH + SIMDE_DISABLE_UNWANTED_DIAGNOSTICS +--- src/simde/x86/avx512/fnmadd.h.orig 2023-02-22 01:35:50.825564000 +0100 ++++ src/simde/x86/avx512/fnmadd.h 2023-02-15 15:36:00.000000000 +0100 +@@ -30,7 +30,6 @@ + + #include "types.h" + #include "mov.h" +-#include "../fma.h" + + HEDLEY_DIAGNOSTIC_PUSH + SIMDE_DISABLE_UNWANTED_DIAGNOSTICS +--- src/simde/x86/avx512/fnmsub.h.orig 2023-02-22 01:42:35.610381000 +0100 ++++ src/simde/x86/avx512/fnmsub.h 2023-02-22 01:42:43.828398000 +0100 +@@ -30,7 +30,6 @@ + + #include "types.h" + #include "mov.h" +-#include "../fma.h" + + HEDLEY_DIAGNOSTIC_PUSH + SIMDE_DISABLE_UNWANTED_DIAGNOSTICS +--- src/simde/x86/avx512/scalef.h.orig 2023-02-22 01:48:02.614308000 +0100 ++++ src/simde/x86/avx512/scalef.h 2023-02-22 01:48:09.999588167 +0100 +@@ -3,7 +3,6 @@ + + #include "types.h" + #include "flushsubnormal.h" +-#include "../svml.h" + + HEDLEY_DIAGNOSTIC_PUSH + SIMDE_DISABLE_UNWANTED_DIAGNOSTICS diff --git a/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_fix-typecast.patch b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_fix-typecast.patch new file mode 100644 index 00000000000..16a9d28c3f2 --- /dev/null +++ b/easybuild/easyconfigs/g/GMAP-GSNAP/GMAP-GSNAP-2023-02-17_fix-typecast.patch @@ -0,0 +1,13 @@ +Fix typecast syntax +author: Alex Domingo (Vrije Universiteit Brussel) +--- src/select64-common.h.orig 2023-02-22 02:29:16.028806000 +0100 ++++ src/select64-common.h 2023-02-22 02:28:24.058561000 +0100 +@@ -67,7 +67,7 @@ + return place + kSelectInByte[((x >> place) & 0xFF) | (byteRank << 8)]; + #elif defined(__GNUC__) || defined(__clang__) + // GCC and Clang won't inline the intrinsics. +- uint64_t result = uint64_t(1) << k; ++ uint64_t result = (uint64_t)(1) << k; + + asm("pdep %1, %0, %0\n\t" + "tzcnt %0, %0" diff --git a/easybuild/easyconfigs/g/GOATOOLS/GOATOOLS-1.3.1-foss-2022a.eb b/easybuild/easyconfigs/g/GOATOOLS/GOATOOLS-1.3.1-foss-2022a.eb new file mode 100644 index 00000000000..2f591eb3897 --- /dev/null +++ b/easybuild/easyconfigs/g/GOATOOLS/GOATOOLS-1.3.1-foss-2022a.eb @@ -0,0 +1,58 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +easyblock = 'PythonPackage' + +name = 'GOATOOLS' +version = '1.3.1' + +homepage = 'https://github.com/tanghaibao/goatools' +description = "A Python library for Gene Ontology analyses" + +toolchain = {'name': 'foss', 'version': '2022a'} + +# must download sources via git to preserve .git directory, +# since setuptools-scm is used to determine version +sources = [{ + 'git_config': { + 'url': 'https://github.com/tanghaibao', + 'repo_name': 'goatools', + 'tag': 'v%(version)s', + 'keep_git_dir': True, + }, + 'filename': SOURCE_TAR_GZ, +}] +checksums = [None] + +builddependencies = [('cURL', '7.83.0')] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('XlsxWriter', '3.0.8'), + ('statsmodels', '0.13.1'), + ('pydot', '1.4.2'), + ('openpyxl', '3.0.10'), +] + +download_dep_fail = True +use_pip = True + +postinstallcmds = ["cp -a %(builddir)s/goatools/data/ %(installdir)s/"] + +sanity_check_paths = { + 'files': ['bin/find_enrichment.py'], + 'dirs': ['data', 'lib/python%(pyshortver)s/site-packages'], +} + +# example test run, see https://github.com/tanghaibao/goatools/blob/master/run.sh +sanity_check_commands = [ + "mkdir -p %(builddir)s", + "cd %(builddir)s && curl -OL http://geneontology.org/ontology/go-basic.obo", + "cd %(builddir)s && curl -OL http://www.geneontology.org/ontology/subsets/goslim_generic.obo", + "cd %(builddir)s && cp -a %(installdir)s/data .", + "cd %(builddir)s && find_enrichment.py --pval=0.05 --indent data/study data/population data/association", +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GPyTorch/GPyTorch-1.9.1-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/g/GPyTorch/GPyTorch-1.9.1-foss-2021a-CUDA-11.3.1.eb new file mode 100644 index 00000000000..9cea5b81569 --- /dev/null +++ b/easybuild/easyconfigs/g/GPyTorch/GPyTorch-1.9.1-foss-2021a-CUDA-11.3.1.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonBundle' + +name = 'GPyTorch' +version = '1.9.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://gpytorch.ai' +description = "GPyTorch is a Gaussian process library implemented using PyTorch." + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('CUDA', '11.3.1', '', SYSTEM), + ('Python', '3.9.5'), + ('PyTorch', '1.12.1', versionsuffix), + ('scikit-learn', '0.24.2'), +] + +use_pip = True + +exts_list = [ + ('linear-operator', '0.3.0', { + 'source_tmpl': 'linear_operator-%(version)s.tar.gz', + 'checksums': ['84bf572631a7e1576de6920d81600ca0fedcf6bda2f29dbaf440d6e72ce6abab'], + }), + ('joblib', '1.2.0', { + 'checksums': ['e1cee4a79e4af22881164f218d4311f60074197fb707e082e803b61f6d137018'], + }), + (name, version, { + 'sources': [SOURCELOWER_TAR_GZ], + 'checksums': ['0bdbba6f6d5957a0f43ef6dc7fec39c47e8a55f632ca33760c6189f259b3ccc3'], + }), +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/g/GRASS/GRASS-7.6.0-foss-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/g/GRASS/GRASS-7.6.0-foss-2018b-Python-2.7.15.eb index e510b702e29..bdc49cd4e20 100644 --- a/easybuild/easyconfigs/g/GRASS/GRASS-7.6.0-foss-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/g/GRASS/GRASS-7.6.0-foss-2018b-Python-2.7.15.eb @@ -51,7 +51,7 @@ dependencies = [ ('zstd', '1.4.0'), ] -preconfigopts = "sed -e 's/-lblas/\$LIBBLAS/g' -e 's/-llapack/\$LIBLAPACK/g' -i configure &&" +preconfigopts = r"sed -e 's/-lblas/\$LIBBLAS/g' -e 's/-llapack/\$LIBLAPACK/g' -i configure &&" configopts = '--enable-64bit ' configopts += '--enable-largefile=yes ' configopts += '--with-cairo=yes ' diff --git a/easybuild/easyconfigs/g/GSL/GSL-2.7-GCC-12.2.0.eb b/easybuild/easyconfigs/g/GSL/GSL-2.7-GCC-12.2.0.eb new file mode 100644 index 00000000000..e1e6de28f31 --- /dev/null +++ b/easybuild/easyconfigs/g/GSL/GSL-2.7-GCC-12.2.0.eb @@ -0,0 +1,25 @@ +easyblock = 'ConfigureMake' + +name = 'GSL' +version = '2.7' + +homepage = 'https://www.gnu.org/software/gsl/' +description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. + The library provides a wide range of mathematical routines such as random number generators, special functions + and least-squares fitting.""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'unroll': True, 'pic': True} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['efbbf3785da0e53038be7907500628b466152dbc3c173a87de1b5eba2e23602b'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] + + ['include/gsl/gsl_types.h'] + + ['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']], + 'dirs': [], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/g/GSL/GSL-2.7-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/GSL/GSL-2.7-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..04f31f8b603 --- /dev/null +++ b/easybuild/easyconfigs/g/GSL/GSL-2.7-GCCcore-12.2.0.eb @@ -0,0 +1,29 @@ +easyblock = 'ConfigureMake' + +name = 'GSL' +version = '2.7' + +homepage = 'https://www.gnu.org/software/gsl/' +description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. + The library provides a wide range of mathematical routines such as random number generators, special functions + and least-squares fitting.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'unroll': True, 'pic': True} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['efbbf3785da0e53038be7907500628b466152dbc3c173a87de1b5eba2e23602b'] + +builddependencies = [ + ('binutils', '2.39'), +] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] + + ['include/gsl/gsl_types.h'] + + ['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']], + 'dirs': [], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/g/GST-plugins-base/GST-plugins-base-1.22.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/GST-plugins-base/GST-plugins-base-1.22.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..e1b10d918d0 --- /dev/null +++ b/easybuild/easyconfigs/g/GST-plugins-base/GST-plugins-base-1.22.1-GCCcore-12.2.0.eb @@ -0,0 +1,44 @@ +easyblock = 'MesonNinja' + +name = 'GST-plugins-base' +version = '1.22.1' + +homepage = 'https://gstreamer.freedesktop.org/' +description = """GStreamer is a library for constructing graphs of media-handling + components. The applications it supports range from simple + Ogg/Vorbis playback, audio/video streaming to complex audio + (mixing) and video (non-linear editing) processing.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://gstreamer.freedesktop.org/src/gst-plugins-base'] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['59bcaeacc5646b8dbdcfa4ef20ca6e818dd234910efb4cee1bbea441a3801c69'] + +builddependencies = [ + ('binutils', '2.39'), + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('GObject-Introspection', '1.74.0'), + ('gettext', '0.21.1'), + ('pkgconf', '1.9.3'), + ('Bison', '3.8.2'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('GLib', '2.75.0'), + ('GStreamer', '1.22.1'), + ('Gdk-Pixbuf', '2.42.10'), + ('X11', '20221110'), + ('Mesa', '22.2.4'), + ('Graphene', '1.10.8'), +] + +sanity_check_paths = { + 'files': ['bin/gst-%s-1.0' % x for x in ['discoverer', 'play', 'device-monitor']] + + ['lib/libgst%s-1.0.%s' % (x, SHLIB_EXT) for x in ['app', 'audio', 'video']], + 'dirs': ['include', 'share'] +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/GStreamer/GStreamer-1.22.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/GStreamer/GStreamer-1.22.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..a66851cc78f --- /dev/null +++ b/easybuild/easyconfigs/g/GStreamer/GStreamer-1.22.1-GCCcore-12.2.0.eb @@ -0,0 +1,51 @@ +easyblock = 'MesonNinja' + +name = 'GStreamer' +version = '1.22.1' + +homepage = 'https://gstreamer.freedesktop.org/' +description = """GStreamer is a library for constructing graphs of media-handling + components. The applications it supports range from simple + Ogg/Vorbis playback, audio/video streaming to complex audio + (mixing) and video (non-linear editing) processing.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://gstreamer.freedesktop.org/src/gstreamer'] +sources = [SOURCELOWER_TAR_XZ] +patches = [ + '%(name)s-1.18_fix_bad_suid.patch', +] +checksums = [ + {'gstreamer-1.22.1.tar.xz': 'cd3ca759f926763615fdfcea63c9761198c42889bc0615ceec73e22b24fde771'}, + {'GStreamer-1.18_fix_bad_suid.patch': '3d963ffdaf157ed92f46a071c4ef46f548c0b19186427e8404cb066705bbb61a'}, +] + +builddependencies = [ + ('binutils', '2.39'), + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('Perl', '5.36.0'), + ('Bison', '3.8.2'), + ('flex', '2.6.4'), + ('GObject-Introspection', '1.74.0'), + ('gettext', '0.21.1'), + ('pkgconf', '1.9.3'), +] + +dependencies = [ + ('Python', '3.10.8'), + ('zlib', '1.2.12'), + ('GMP', '6.2.1'), + ('GSL', '2.7'), + ('GLib', '2.75.0'), + ('libunwind', '1.6.2'), + ('elfutils', '0.189'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['include', 'share', 'libexec'], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/GTDB-Tk/GTDB-Tk-2.1.1-foss-2021b.eb b/easybuild/easyconfigs/g/GTDB-Tk/GTDB-Tk-2.1.1-foss-2021b.eb new file mode 100644 index 00000000000..594099d8567 --- /dev/null +++ b/easybuild/easyconfigs/g/GTDB-Tk/GTDB-Tk-2.1.1-foss-2021b.eb @@ -0,0 +1,45 @@ +# Updated from previous config +# Author: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'PythonBundle' + +name = 'GTDB-Tk' +version = '2.1.1' + +homepage = 'https://github.com/Ecogenomics/GTDBTk' +description = "A toolkit for assigning objective taxonomic classifications to bacterial and archaeal genomes." + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('DendroPy', '4.5.2'), + ('matplotlib', '3.4.3'), + ('prodigal', '2.6.3'), + ('HMMER', '3.3.2'), + ('pplacer', '1.1.alpha19', '', SYSTEM), + ('FastANI', '1.33'), + ('FastTree', '2.1.11'), + ('Mash', '2.3'), + ('tqdm', '4.62.3'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'modulename': 'gtdbtk', + 'source_tmpl': 'gtdbtk-%(version)s.tar.gz', + 'source_urls': ['https://pypi.python.org/packages/source/g/gtdbtk'], + 'checksums': ['2276723f627c5374b76b4c2cb8b07e8a218ef9f6e72091fcbc6a98ecf6c8796d'], + }), +] + +sanity_check_paths = { + 'files': ['bin/gtdbtk'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GUSHR/GUSHR-2020-09-28-foss-2021b.eb b/easybuild/easyconfigs/g/GUSHR/GUSHR-2020-09-28-foss-2021b.eb new file mode 100644 index 00000000000..2e995926f1c --- /dev/null +++ b/easybuild/easyconfigs/g/GUSHR/GUSHR-2020-09-28-foss-2021b.eb @@ -0,0 +1,53 @@ +# author: Denis Kristak (INUITS) +easyblock = 'Tarball' + +name = 'GUSHR' +version = '2020-09-28' +local_commit = 'ee26d5c' + +homepage = 'https://github.com/Gaius-Augustus/GUSHR' +description = """ +Assembly-free construction of UTRs from short read RNA-Seq data on the basis of coding sequence annotation. +""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +source_urls = [ + 'https://github.com/Gaius-Augustus/GUSHR/archive', + 'http://bioinf.uni-greifswald.de/bioinf/braker/', +] +sources = [ + { + 'download_filename': '%s.tar.gz' % local_commit, + 'filename': SOURCE_TAR_GZ, + }, + { + 'filename': 'RNAseq.bam', + 'extract_cmd': 'cp %s %(builddir)s/', + } +] +checksums = [ + {'GUSHR-2020-09-28.tar.gz': '81fd9c372a45af1688c2954932f94efc4c637144f874e16be41d1b18936a5303'}, + {'RNAseq.bam': '877072947678b6cfd05a7d1124e2008f88a29d56926d8eefb20ef21c137cf5aa'}, +] + +dependencies = [ + ('Java', '11', '', SYSTEM), + ('AUGUSTUS', '3.4.0'), + ('GLib', '2.69.1'), +] + +sanity_check_paths = { + 'files': ['gushr.py'], + 'dirs': [], +} + +local_sanity_cmd = 'cp %(builddir)s/RNAseq.bam %(installdir)s/example && ' +local_sanity_cmd += 'cd %(installdir)s/example && ' +local_sanity_cmd += '../gushr.py -b RNAseq.bam -t augustus.gtf -g genome.fa -o gushr -c 10 ' + +sanity_check_commands = [ + local_sanity_cmd +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GeneMark-ET/GeneMark-ET-4.71-GCCcore-11.3.0.eb b/easybuild/easyconfigs/g/GeneMark-ET/GeneMark-ET-4.71-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..63aaf53f794 --- /dev/null +++ b/easybuild/easyconfigs/g/GeneMark-ET/GeneMark-ET-4.71-GCCcore-11.3.0.eb @@ -0,0 +1,42 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'Tarball' + +name = 'GeneMark-ET' +version = '4.71' + +homepage = 'http://exon.gatech.edu/GeneMark' +description = "Eukaryotic gene prediction suite with automatic training" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = ['gmes_linux_64-%(version)s.tar.gz'] +checksums = [( + '29adf580ccee6f69d19045bedc3a53e7a71b4c39a95409be3e96d3e9dca83c95', + '629f430e7262bdb5df8f24413e65d26e35eb10ea34212145b692ee4689591e54', +)] + +download_instructions = """ +1. complete the license form: http://exon.gatech.edu/GeneMark/license_download.cgi +2. rename the tarball: `mv gmes_linux_64.tar.gz gmes_linux_64-%(version)s.tar.gz` +""" + +# To run this code, install the key: copy key "gm_key" into user's home directory as: +# gunzip gm_key.gz +# cp gm_key_64 ~/.gm_key + +dependencies = [('Perl', '5.34.1')] + +fix_perl_shebang_for = ['*.pl'] + +sanity_check_paths = { + 'files': ['gmes.cfg', 'gmes_petap.pl'], + 'dirs': ['lib'], +} + +sanity_check_commands = [ + "gmes_petap.pl | grep 'Usage:'", +] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GenomeThreader/GenomeThreader-1.7.3-Linux_x86_64-64bit.eb b/easybuild/easyconfigs/g/GenomeThreader/GenomeThreader-1.7.3-Linux_x86_64-64bit.eb index dd9fd8fbd67..740580b329a 100644 --- a/easybuild/easyconfigs/g/GenomeThreader/GenomeThreader-1.7.3-Linux_x86_64-64bit.eb +++ b/easybuild/easyconfigs/g/GenomeThreader/GenomeThreader-1.7.3-Linux_x86_64-64bit.eb @@ -4,12 +4,12 @@ name = 'GenomeThreader' version = '1.7.3' versionsuffix = '-Linux_x86_64-64bit' -homepage = 'http://genomethreader.org' +homepage = 'https://genomethreader.org' description = "GenomeThreader is a software tool to compute gene structure predictions." toolchain = SYSTEM -source_urls = ['http://genomethreader.org/distributions/'] +source_urls = ['https://genomethreader.org/distributions/'] sources = ['gth-%(version)s%(versionsuffix)s.tar.gz'] checksums = ['cdcf7f0c642c14c9dc6b9270e3172de96696f42c25185beabc9a1f68c9c41a57'] diff --git a/easybuild/easyconfigs/g/GenomeTools/GenomeTools-1.6.2-GCC-11.3.0.eb b/easybuild/easyconfigs/g/GenomeTools/GenomeTools-1.6.2-GCC-11.3.0.eb new file mode 100644 index 00000000000..f0ed002a625 --- /dev/null +++ b/easybuild/easyconfigs/g/GenomeTools/GenomeTools-1.6.2-GCC-11.3.0.eb @@ -0,0 +1,38 @@ +easyblock = 'ConfigureMake' + +name = 'GenomeTools' +version = '1.6.2' + +homepage = 'http://genometools.org' +description = "A comprehensive software library for efficient processing of structured genome annotations." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +github_account = 'genometools' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['974825ddc42602bdce3d5fbe2b6e2726e7a35e81b532a0dc236f6e375d18adac'] + +# GenomeTools-1.6.2 has the following libraries bundled with it: +# bzip2-1.0.6, cgilua-5.1.3, expat-2.0.1, lpeg-0.10.2, lua-5.1.5, luafilesystem-1.5.0, md5-1.2, +# samtools-0.1.18, sqlite-3.33.0, tre-0.8.0, zlib-1.2.8 +# +# Bundled libraries can be globally disabled with the option useshared=yes +# However, it is preferable to use the bundled libraries due to the very old versions of some of them + +builddependencies = [('pkgconf', '1.8.0')] +dependencies = [('Pango', '1.50.7')] + +skipsteps = ['configure'] + +buildopts = 'useshared=no errorcheck=no cairo=yes threads=yes' +installopts = 'prefix=%(installdir)s' + +sanity_check_paths = { + 'files': ['bin/gt', 'bin/genometools-config', 'lib/libgenometools.a', 'lib/libgenometools.%s' % SHLIB_EXT], + 'dirs': ['include', 'share'], +} + +sanity_check_commands = ['gt -help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/Genome_Profiler/Genome_Profiler-2.1-foss-2016b-Perl-5.24.0.eb b/easybuild/easyconfigs/g/Genome_Profiler/Genome_Profiler-2.1-foss-2016b-Perl-5.24.0.eb index 93bffdd51d9..21a8e3a9f28 100644 --- a/easybuild/easyconfigs/g/Genome_Profiler/Genome_Profiler-2.1-foss-2016b-Perl-5.24.0.eb +++ b/easybuild/easyconfigs/g/Genome_Profiler/Genome_Profiler-2.1-foss-2016b-Perl-5.24.0.eb @@ -23,7 +23,7 @@ dependencies = [ ('Perl', '5.24.0'), ] -cmds_map = [("GeP.*\.pl", "cp %(source)s GeP.pl")] +cmds_map = [(r"GeP.*\.pl", "cp %(source)s GeP.pl")] files_to_copy = [(['GeP.pl'], 'bin')] diff --git a/easybuild/easyconfigs/g/Giotto-Suite/Giotto-Suite-3.0.1-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/g/Giotto-Suite/Giotto-Suite-3.0.1-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..08fa5f81e1a --- /dev/null +++ b/easybuild/easyconfigs/g/Giotto-Suite/Giotto-Suite-3.0.1-foss-2022a-R-4.2.1.eb @@ -0,0 +1,126 @@ +easyblock = 'Bundle' + +name = 'Giotto-Suite' +version = '3.0.1' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/drieslab/Giotto' +description = """Giotto Suite is focused on building a modular platform for analyzing spatial-omics technologies + and strives to be interoperable with other popular spatial analysis tools and classes. Using established packages + optimized for large(r) data, Giotto Suite adopts fast and memory efficient methods to create an interactive + analysis.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('R', '4.2.1'), + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('python-igraph', '0.10.3'), + ('python-louvain', '0.16'), + ('leidenalg', '0.9.1'), + ('networkx', '2.8.4'), + ('smfishHmrf', '1.3.3'), + ('SpatialDE', '1.1.3'), + ('scanpy', '1.9.1'), +] + +exts_default_options = { + 'source_urls': [ + 'https://bioconductor.org/packages/3.16/bioc/src/contrib/', + 'https://bioconductor.org/packages/3.16/bioc/src/contrib/Archive/%(name)s', + 'https://bioconductor.org/packages/3.16/data/annotation/src/contrib/', + 'https://bioconductor.org/packages/3.16/data/experiment/src/contrib/', + 'https://cran.r-project.org/src/contrib/Archive/%(name)s', # package archive + 'https://cran.r-project.org/src/contrib/', # current version of packages + 'https://cran.freestatistics.org/src/contrib', # mirror alternative for current packages + ], + 'source_tmpl': '%(name)s_%(version)s.tar.gz' +} + +exts_defaultclass = 'RPackage' + +# check whether correct version is installed in extension filter +# (some versions in this bundle may be newer than the ones provided by R) +local_ext_version_check = "pkgver = packageVersion('%(ext_name)s'); if (pkgver != '%(ext_version)s') " +local_stop_msg = "stop('%(ext_name)s %(ext_version)s not installed, found ', pkgver, ' instead')" +exts_filter = ("R -q --no-save", "%s { %s }" % (local_ext_version_check, local_stop_msg)) + +exts_list = [ + ('smfishHmrf', '0.1', { + 'checksums': ['4b098f348a3460209eedc9592288bbe20e9072f56aa13407cb65ff10aebfd5cc'], + }), + ('BiocGenerics', '0.44.0', { + 'checksums': ['8518e462c1ef103ab059d059d871afc444e48f56fe6b3afdb60dc1abf6c9b09d'], + }), + ('S4Vectors', '0.36.1', { + 'checksums': ['db4c251e674bd7cc66f4ed9d301294b3478686436204aec9c5740e0fabd59a9a'], + }), + ('IRanges', '2.32.0', { + 'checksums': ['097935916b5cb33804e1ea09fa6c4ee7ddeaa03eef99138a05b1896b28dc6a4b'], + }), + ('limma', '3.54.0', { + 'checksums': ['aae6bb0af0bd80677a01c48c96b99fc1a58c4a670a21fec87e135038972dc7cb'], + }), + ('BiocParallel', '1.32.5', { + 'checksums': ['395ed5c19fb706ca73c841c843c3a89f8a88f774a26415bfdbac0dca92a5a6f9'], + }), + ('MatrixGenerics', '1.10.0', { + 'checksums': ['09fbea178608186571acabc18cd2b81fe5c7aa2d143f5d456ceaed55e01b4815'], + }), + ('DelayedArray', '0.24.0', { + 'checksums': ['d764b4f487b49ca04150ea7d8f5f180683cd80575d67a162e4a99cd52bd8815a'], + }), + ('sparseMatrixStats', '1.10.0', { + 'checksums': ['60f523d2c70b926768070373b9fd05dafcc53e822b3dfd406fe95b4b541e02e7'], + }), + ('Matrix', '1.5-3', { + 'checksums': ['4e720f4edc97b1c09646a445851b1ce955caf6b1de8306a2283328b526fee00d'], + }), + ('DelayedMatrixStats', '1.20.0', { + 'checksums': ['63ca262c2b92966759ba9d2ebdea7500a4dd859e9f87c17408522f80693e9661'], + }), + ('beachmat', '2.14.0', { + 'checksums': ['d52485edb2919fe2b1a75999fd583c8eee7b9608fbe406bcf8d1c99312e44169'], + }), + ('RcppAnnoy', '0.0.20', { + 'checksums': ['dcc6c7e091154d0a5698472e0fc7ed77976941c7376d21e019c90c3efaeacf85'], + }), + ('rsvd', '1.0.5', { + 'checksums': ['e40686b869acd4f71fdb1e8e7a6c64cd6792fc9d52a78f9e559a7176ab84e21e'], + }), + ('ScaledMatrix', '1.6.0', { + 'checksums': ['815ac82cc510995eaccfc521fdb65c153f25e8432d301b0da8fbe5f6d337b953'], + }), + ('BiocSingular', '1.14.0', { + 'checksums': ['738abd56358dd2bd56890380345b05d453be000005ba93d40571bbc8aaff3110'], + }), + ('sitmo', '2.0.2', { + 'checksums': ['448ef8d56e36783354011845daf33f1efb83ea3b9685eea75eaf5134e24fa8c2'], + }), + ('dqrng', '0.3.0', { + 'checksums': ['4beeabfe245ce7196b07369f2a7d277cb08869ad8b45a22c6354c4cc70a39abb'], + }), + ('uwot', '0.1.11', { + 'checksums': ['4fcf90f1369a2a1f01db9e05a2365b155b2ada8e51e1f7f3ba5122d86affd41b'], + }), + ('dbscan', '1.1-11', { + 'checksums': ['f0498e67e612629340a2758fbe747c4d9d4ca648f002230a03499cb73735e62f'], + }), + (name, version, { + 'modulename': 'Giotto', + 'source_urls': ['https://github.com/drieslab/Giotto/archive/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['cbe08439d2e1a3edac1f46032c4c8511ef2cc9371bf49e0730ba7ee0e4c942ca'], + }), +] + +modextrapaths = {'R_LIBS_SITE': ''} + +sanity_check_paths = { + 'files': [], + 'dirs': ['Giotto'], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GraphDB/GraphDB-10.1.5.eb b/easybuild/easyconfigs/g/GraphDB/GraphDB-10.1.5.eb new file mode 100644 index 00000000000..454deb0fc87 --- /dev/null +++ b/easybuild/easyconfigs/g/GraphDB/GraphDB-10.1.5.eb @@ -0,0 +1,40 @@ +## +# This is a contribution from SIB Swiss Institute of Bioinformatics +# Homepage: https://www.sib.swiss/research-infrastructure/competence-centers/vital-it +# +# Authors:: Sebastien Moretti +# +## +easyblock = 'Binary' + +name = 'GraphDB' +version = '10.1.5' + +homepage = 'https://graphdb.ontotext.com/' +description = """GraphDB is an enterprise ready Semantic Graph Database, compliant +with W3C Standards. Semantic graph databases (also called RDF triplestores) provide +the core infrastructure for solutions where modelling agility, data integration, +relationship exploration and cross-enterprise data publishing and consumption are important.""" +# software_license = 'GraphDB-Free is free to use however, is not open source' +download_instructions = """Fill a form to request GraphDB at https://www.ontotext.com/products/graphdb/download/""" + +toolchain = SYSTEM + +source_urls = ['https://download.ontotext.com/owlim/125bea40-b12b-11ed-aef3-42843b1b6b38/'] +sources = ['graphdb-%(version)s-dist.zip'] +checksums = ['849377177c0571f9b6a59049df7ee9b9a19511d538872f21b415db1c5bb8285e'] + +dependencies = [ + ('Java', '11'), +] + +extract_sources = True + +sanity_check_paths = { + 'files': ['bin/graphdb', 'README'], + 'dirs': ['bin', 'conf', 'configs', 'doc', 'examples', 'lib', 'tools'], +} + +sanity_check_commands = ["graphdb -h"] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/g/Graphene/Graphene-1.10.8-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/Graphene/Graphene-1.10.8-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..b73f8a3c5b7 --- /dev/null +++ b/easybuild/easyconfigs/g/Graphene/Graphene-1.10.8-GCCcore-12.2.0.eb @@ -0,0 +1,32 @@ +easyblock = 'MesonNinja' + +name = 'Graphene' +version = '1.10.8' + +homepage = 'https://ebassi.github.io/graphene/' +description = "Graphene is a thin layer of types for graphic libraries" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +github_account = 'ebassi' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['922dc109d2dc5dc56617a29bd716c79dd84db31721a8493a13a5f79109a4a4ed'] + +builddependencies = [ + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('pkgconf', '1.9.3'), + ('GObject-Introspection', '1.74.0'), + ('binutils', '2.39'), +] +dependencies = [('GLib', '2.75.0')] + +configopts = "-Dgobject_types=true -Dintrospection=enabled" + +sanity_check_paths = { + 'files': ['lib/libgraphene-1.0.%s' % SHLIB_EXT, 'share/gir-1.0/Graphene-1.0.gir'], + 'dirs': ['include/graphene-1.0', 'lib/pkgconfig'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/g/Greenlet/Greenlet-2.0.2-foss-2022a.eb b/easybuild/easyconfigs/g/Greenlet/Greenlet-2.0.2-foss-2022a.eb new file mode 100644 index 00000000000..580d4e0bffd --- /dev/null +++ b/easybuild/easyconfigs/g/Greenlet/Greenlet-2.0.2-foss-2022a.eb @@ -0,0 +1,27 @@ +easyblock = 'PythonPackage' + +name = 'Greenlet' +version = '2.0.2' + +homepage = 'https://github.com/python-greenlet/greenlet' + +description = """The greenlet package is a spin-off of Stackless, a version of CPython that +supports micro-threads called "tasklets". Tasklets run pseudo-concurrently (typically in a single +or a few OS-level threads) and are synchronized with data exchanges on "channels". +A "greenlet", on the other hand, is a still more primitive notion of micro-thread with no implicit +scheduling; coroutines, in other words. This is useful when you want to control exactly when your code runs. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [('Python', '3.10.4')] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +source_urls = [PYPI_LOWER_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['e7c8dc13af7db097bed64a051d2dd49e9f0af495c26995c00a9ee842690d34c0'] + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/g/gbasis/gbasis-20210904-intel-2022a.eb b/easybuild/easyconfigs/g/gbasis/gbasis-20210904-intel-2022a.eb new file mode 100644 index 00000000000..035d42cae64 --- /dev/null +++ b/easybuild/easyconfigs/g/gbasis/gbasis-20210904-intel-2022a.eb @@ -0,0 +1,31 @@ +easyblock = 'PythonPackage' + +name = 'gbasis' +local_commit = '2eb9e49' +version = '20210904' + +homepage = 'https://github.com/theochem/gbasis' +description = """Python library for analytical evaluation and integration of Gaussian-type basis functions and + related quantities.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +source_urls = ['https://github.com/theochem/gbasis/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['86b20647d756b6979d52d721309eb7f86cdd6e01b50a78d651958e16ecbabecb'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('iodata', '1.0.0a2'), +] + +download_dep_fail = True +use_pip = True + +# inject a proper version rather than using 0.0.0 +preinstallopts = r"""sed -i 's/version="0.0.0"/version="%(version)s"/g' setup.py && """ + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/g/genomepy/genomepy-0.15.0-foss-2022a.eb b/easybuild/easyconfigs/g/genomepy/genomepy-0.15.0-foss-2022a.eb new file mode 100644 index 00000000000..916e6419964 --- /dev/null +++ b/easybuild/easyconfigs/g/genomepy/genomepy-0.15.0-foss-2022a.eb @@ -0,0 +1,72 @@ +easyblock = 'PythonBundle' + +name = 'genomepy' +version = '0.15.0' + +homepage = 'https://github.com/vanheeringen-lab/genomepy' +description = "genomepy is designed to provide a simple and straightforward way to download and use genomic data" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('tqdm', '4.64.0'), + ('Biopython', '1.79'), + ('mygene', '3.2.2'), + ('pyfaidx', '0.7.1'), + ('PyYAML', '6.0'), + ('protobuf-python', '3.19.4'), +] + +use_pip = True + +# avoid hatchling requirement to install genomepy +# (since installing it introduces conflicting version requirements with poetry included with Python) +local_preinstallopts = """sed -i -e 's/^build-backend = .*/build-backend = "setuptools.build_meta"/g' """ +local_preinstallopts += """-e 's/^requires = .*/requires = ["setuptools"]/g' """ +local_preinstallopts += r"""-e 's/dynamic = \["version"\]/version = "%(version)s"/g' pyproject.toml && """ +local_preinstallopts += "rm -r paper && " + +local_postinstallcmds = [ + # copy default configuration file (only needed because we're not using hatchling for the installation) + "cp -a genomepy/config/default.yaml %(installdir)s/lib/python%(pyshortver)s/site-packages/genomepy/config/", +] + +exts_list = [ + ('diskcache', '5.4.0', { + 'checksums': ['8879eb8c9b4a2509a5e633d2008634fb2b0b35c2b36192d89655dbde02419644'], + }), + ('loguru', '0.6.0', { + 'checksums': ['066bd06758d0a513e9836fd9c6b5a75bfb3fd36841f4b996bc60b547a309d41c'], + }), + ('mysql-connector-python', '8.0.32', { + 'sources': ['mysql_connector_python-%(version)s-py2.py3-none-any.whl'], + 'checksums': ['e0299236297b63bf6cbb61d81a9d400bc01cad4743d1abe5296ef349de15ee53'], + 'modulename': 'mysqlx', + }), + ('norns', '0.1.6', { + 'checksums': ['1f3c6ccbe79b2cb3076f66a352cd76462593adbabe9ebb262f879a9d0a6634e4'], + # remove 'nose' requirement (not compatible with Python 3.10, and not really needed) + 'preinstallopts': "sed -i '/nose/d' setup.py && ", + }), + ('pyfaidx', '0.7.2.1', { + 'checksums': ['30f0d20a9e3d53353fb20eb69b7e22e6f01a53ed4f21b3e17dd408f0be5051a0'], + }), + (name, version, { + 'checksums': ['9656f94d2e47e8b1cd11abc3f8e519c39011fcd5d211d8ab940d7063b5ddbe4a'], + 'preinstallopts': local_preinstallopts, + 'postinstallcmds': local_postinstallcmds, + }), +] + +sanity_check_paths = { + 'files': ['bin/genomepy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["genomepy --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/giflib/giflib-5.2.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/giflib/giflib-5.2.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..e3089e87fd4 --- /dev/null +++ b/easybuild/easyconfigs/g/giflib/giflib-5.2.1-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'ConfigureMake' + +name = 'giflib' +version = '5.2.1' + +homepage = 'http://giflib.sourceforge.net/' +description = """giflib is a library for reading and writing gif images. +It is API and ABI compatible with libungif which was in wide use while +the LZW compression algorithm was patented.""" + +source_urls = [SOURCEFORGE_SOURCE] +sources = [SOURCE_TAR_GZ] +checksums = ['31da5562f44c5f15d63340a09a4fd62b48c45620cd302f77a6d9acf0077879bd'] + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [('binutils', '2.39')] + +skipsteps = ['configure'] + +installopts = 'PREFIX=%(installdir)s' + +sanity_check_paths = { + 'files': ['bin/giftool'], + 'dirs': [] +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/g/gmpy2/gmpy2-2.1.2-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/g/gmpy2/gmpy2-2.1.2-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000000..9223b7f00cd --- /dev/null +++ b/easybuild/easyconfigs/g/gmpy2/gmpy2-2.1.2-intel-compilers-2022.1.0.eb @@ -0,0 +1,25 @@ +easyblock = 'PythonPackage' + +name = 'gmpy2' +version = '2.1.2' + +homepage = 'https://github.com/aleaxit/gmpy' +description = "GMP/MPIR, MPFR, and MPC interface to Python 2.6+ and 3.x" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['da75140bca128ece795895477e53b43773e3748aa90ba6170eae7ca2c74b82d1'] + +dependencies = [ + ('Python', '3.10.4'), + ('GMP', '6.2.1'), + ('MPFR', '4.1.0'), + ('MPC', '1.2.1'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/g/gmsh/gmsh-4.11.1-foss-2022a.eb b/easybuild/easyconfigs/g/gmsh/gmsh-4.11.1-foss-2022a.eb new file mode 100644 index 00000000000..0be178bc935 --- /dev/null +++ b/easybuild/easyconfigs/g/gmsh/gmsh-4.11.1-foss-2022a.eb @@ -0,0 +1,42 @@ +easyblock = 'CMakeMake' + +name = 'gmsh' +version = '4.11.1' + +homepage = 'https://gmsh.info/' +description = "Gmsh is a 3D finite element grid generator with a build-in CAD engine and post-processor." + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://%(name)s.info/src/'] +sources = ['%(name)s-%(version)s-source.tgz'] +checksums = ['c5fe1b7cbd403888a814929f2fd0f5d69e27600222a18c786db5b76e8005b365'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('SWIG', '4.0.2'), + ('Eigen', '3.4.0'), +] +dependencies = [ + ('Python', '3.10.4'), + ('PETSc', '3.17.4'), + ('SLEPc', '3.17.2'), + ('FLTK', '1.3.8'), + ('occt', '7.5.0p1'), +] + +separate_build_dir = True + +configopts = "-DENABLE_BUILD_SHARED=ON -DENABLE_WRAP_PYTHON=ON -DENABLE_METIS=1" + +sanity_check_paths = { + 'files': ['bin/%(name)s', 'bin/onelab.py', 'lib/%(name)s.py', 'lib/libgmsh.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = ['%(name)s --help'] + +modextrapaths = {'PYTHONPATH': ['lib']} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/g/gnuplot/gnuplot-5.4.6-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/gnuplot/gnuplot-5.4.6-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..d3bd40b6b62 --- /dev/null +++ b/easybuild/easyconfigs/g/gnuplot/gnuplot-5.4.6-GCCcore-12.2.0.eb @@ -0,0 +1,46 @@ +easyblock = 'ConfigureMake' + +name = 'gnuplot' +version = '5.4.6' + +homepage = 'http://gnuplot.sourceforge.net' +description = """Portable interactive, function plotting utility""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = [('https://sourceforge.net/projects/gnuplot/files/gnuplot/%(version)s', 'download')] +sources = [SOURCE_TAR_GZ] +checksums = ['02fc27918200ed64d8f0c3b84fe81b95b59cd47ad99f270939ae497c19f27419'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), + ('Autotools', '20220317'), +] + +dependencies = [ + ('ncurses', '6.3'), + ('cairo', '1.17.4'), + ('libjpeg-turbo', '2.1.4'), + ('libpng', '1.6.38'), + ('libgd', '2.3.3'), + ('Pango', '1.50.12'), + ('libcerf', '2.3'), + ('X11', '20221110'), + ('Qt5', '5.15.7'), + ('Lua', '5.4.4'), + ('wxWidgets', '3.2.2.1'), +] + +preconfigopts = 'autoreconf && ' + +configopts = '--with-qt=qt5 --without-latex ' + +sanity_check_paths = { + 'files': ['bin/gnuplot'], + 'dirs': [] +} +# make sure that pdf terminal type is available +sanity_check_commands = ["gnuplot -e 'set terminal pdf'"] + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/gomkl/gomkl-2021b.eb b/easybuild/easyconfigs/g/gomkl/gomkl-2021b.eb new file mode 100644 index 00000000000..8d7a31b6a83 --- /dev/null +++ b/easybuild/easyconfigs/g/gomkl/gomkl-2021b.eb @@ -0,0 +1,19 @@ +easyblock = "Toolchain" + +name = 'gomkl' +version = '2021b' + +homepage = '(none)' +description = """GNU Compiler Collection (GCC) based compiler toolchain with OpenMPI and MKL""" + +toolchain = SYSTEM + +local_comp = ('GCC', '11.2.0') + +dependencies = [ + local_comp, + ('OpenMPI', '4.1.1', '', local_comp), + ('imkl', '2021.4.0'), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/g/gomkl/gomkl-2022a.eb b/easybuild/easyconfigs/g/gomkl/gomkl-2022a.eb new file mode 100644 index 00000000000..125f99c761b --- /dev/null +++ b/easybuild/easyconfigs/g/gomkl/gomkl-2022a.eb @@ -0,0 +1,19 @@ +easyblock = "Toolchain" + +name = 'gomkl' +version = '2022a' + +homepage = '(none)' +description = """GNU Compiler Collection (GCC) based compiler toolchain with OpenMPI and MKL""" + +toolchain = SYSTEM + +local_comp = ('GCC', '11.3.0') + +dependencies = [ + local_comp, + ('OpenMPI', '4.1.4', '', local_comp), + ('imkl', '2022.1.0', '', ('gompi', version)), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/g/googletest/googletest-1.12.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/g/googletest/googletest-1.12.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..20cae145de0 --- /dev/null +++ b/easybuild/easyconfigs/g/googletest/googletest-1.12.1-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'CMakeMake' + +name = 'googletest' +version = '1.12.1' + +homepage = 'https://github.com/google/googletest' +description = "Google's framework for writing C++ tests on a variety of platforms" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/google/googletest/archive/'] +sources = ['release-%(version)s.tar.gz'] +checksums = ['81964fe578e9bd7c94dfdb09c8e4d6e6759e19967e397dbea48d1c10e45d0df2'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] +# build twice, once for static, once for shared libraries +configopts = ['', ' -DBUILD_SHARED_LIBS=ON '] + +sanity_check_paths = { + 'files': ['lib/lib%s.%s' % (local_lib, local_ext) for local_lib in ['gmock', 'gmock_main', 'gtest', 'gtest_main'] + for local_ext in ['a', SHLIB_EXT]], + 'dirs': ['include/gmock', 'include/gtest'], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..47df85eff8b --- /dev/null +++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'graphviz-python' +version = '0.20.1' + +homepage = 'https://pypi.python.org/pypi/graphviz' +description = """Simple Python interface for Graphviz""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://pypi.python.org/packages/source/g/graphviz'] +sources = ['graphviz-%(version)s.zip'] +checksums = ['8c58f14adaa3b947daf26c19bc1e98c4e0702cdc31cf99153e6f06904d492bf8'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('Graphviz', '5.0.0'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'graphviz'} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-foss-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-foss-2016b-Python-2.7.12.eb similarity index 51% rename from easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-foss-2016b-Python-2.7.12.eb rename to easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-foss-2016b-Python-2.7.12.eb index 346cabf772e..d5d827a43aa 100644 --- a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-foss-2016b-Python-2.7.12.eb +++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-foss-2016b-Python-2.7.12.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'graphviz' +name = 'graphviz-python' version = '0.5.1' versionsuffix = '-Python-%(pyver)s' @@ -9,11 +9,19 @@ description = """Simple Python interface for Graphviz""" toolchain = {'name': 'foss', 'version': '2016b'} -sources = [SOURCE_ZIP] +source_urls = ['https://pypi.python.org/packages/source/g/graphviz'] +sources = ['graphviz-%(version)s.zip'] +checksums = ['d8f8f369a5c109d3fc971bbc1860b6848515d210aee8f5019c460351dbb00a50'] dependencies = [ ('Python', '2.7.12'), ('Graphviz', '2.38.0'), ] +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'graphviz'} + moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-2.7.12.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-2.7.12.eb similarity index 51% rename from easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-2.7.12.eb rename to easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-2.7.12.eb index 3d13addde20..c7c137b925d 100644 --- a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-2.7.12.eb +++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-2.7.12.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'graphviz' +name = 'graphviz-python' version = '0.5.1' versionsuffix = '-Python-%(pyver)s' @@ -9,11 +9,19 @@ description = """Simple Python interface for Graphviz""" toolchain = {'name': 'intel', 'version': '2016b'} -sources = [SOURCE_ZIP] +source_urls = ['https://pypi.python.org/packages/source/g/graphviz'] +sources = ['graphviz-%(version)s.zip'] +checksums = ['d8f8f369a5c109d3fc971bbc1860b6848515d210aee8f5019c460351dbb00a50'] dependencies = [ ('Python', '2.7.12'), ('Graphviz', '2.38.0'), ] +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'graphviz'} + moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-3.5.2.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-3.5.2.eb similarity index 51% rename from easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-3.5.2.eb rename to easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-3.5.2.eb index 47c26978fe3..3b72a1b71be 100644 --- a/easybuild/easyconfigs/g/graphviz/graphviz-0.5.1-intel-2016b-Python-3.5.2.eb +++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.5.1-intel-2016b-Python-3.5.2.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'graphviz' +name = 'graphviz-python' version = '0.5.1' versionsuffix = '-Python-%(pyver)s' @@ -9,11 +9,19 @@ description = """Simple Python interface for Graphviz""" toolchain = {'name': 'intel', 'version': '2016b'} -sources = [SOURCE_ZIP] +source_urls = ['https://pypi.python.org/packages/source/g/graphviz'] +sources = ['graphviz-%(version)s.zip'] +checksums = ['d8f8f369a5c109d3fc971bbc1860b6848515d210aee8f5019c460351dbb00a50'] dependencies = [ ('Python', '3.5.2'), ('Graphviz', '2.38.0'), ] +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'graphviz'} + moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/graphviz/graphviz-0.8.2-intel-2018a-Python-3.6.4.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.8.2-intel-2018a-Python-3.6.4.eb similarity index 63% rename from easybuild/easyconfigs/g/graphviz/graphviz-0.8.2-intel-2018a-Python-3.6.4.eb rename to easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.8.2-intel-2018a-Python-3.6.4.eb index d066bb3b71c..e02e7841e5c 100644 --- a/easybuild/easyconfigs/g/graphviz/graphviz-0.8.2-intel-2018a-Python-3.6.4.eb +++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.8.2-intel-2018a-Python-3.6.4.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'graphviz' +name = 'graphviz-python' version = '0.8.2' versionsuffix = '-Python-%(pyver)s' @@ -9,7 +9,8 @@ description = """Simple Python interface for Graphviz""" toolchain = {'name': 'intel', 'version': '2018a'} -sources = [SOURCE_ZIP] +source_urls = ['https://pypi.python.org/packages/source/g/graphviz'] +sources = ['graphviz-%(version)s.zip'] checksums = ['606741c028acc54b1a065b33045f8c89ee0927ea77273ec409ac988f2c3d1091'] dependencies = [ @@ -17,4 +18,10 @@ dependencies = [ ('Graphviz', '2.40.1'), ] +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'graphviz'} + moduleclass = 'vis' diff --git a/easybuild/easyconfigs/g/grid/grid-20220610-intel-2022a.eb b/easybuild/easyconfigs/g/grid/grid-20220610-intel-2022a.eb new file mode 100644 index 00000000000..efcdd9e7be4 --- /dev/null +++ b/easybuild/easyconfigs/g/grid/grid-20220610-intel-2022a.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'grid' +version = '20220610' +local_commit = '0677fc7' + +homepage = 'https://grid.qcdevs.org/' +description = """Grid is a free and open-source Python library for numerical integration, + interpolation and differentiation of interest for the quantum chemistry community.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +source_urls = ['https://github.com/theochem/grid/archive/'] +sources = ['%s.tar.gz' % local_commit] +checksums = ['d8189c33a9d5fc89ad0fa83089431944b346686519ec8d3c350848cf28b81d7a'] + +dependencies = { + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('sympy', '1.10.1'), +} + +download_dep_fail = True +use_pip = True + +preinstallopts = """sed -i 's|version=get_version()|version="%(version)s"|g' setup.py && """ + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/h/HDBSCAN/HDBSCAN-0.8.29-foss-2022a.eb b/easybuild/easyconfigs/h/HDBSCAN/HDBSCAN-0.8.29-foss-2022a.eb new file mode 100644 index 00000000000..f89267e310b --- /dev/null +++ b/easybuild/easyconfigs/h/HDBSCAN/HDBSCAN-0.8.29-foss-2022a.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonBundle' + +name = 'HDBSCAN' +version = '0.8.29' + +homepage = 'http://hdbscan.readthedocs.io/en/latest/' +description = """The hdbscan library is a suite of tools to use unsupervised learning to find clusters, or dense + regions, of a dataset. The primary algorithm is HDBSCAN* as proposed by Campello, Moulavi, and Sander. The library + provides a high performance implementation of this algorithm, along with tools for analysing the resulting + clustering.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'sources': ['%(namelower)s-%(version)s.tar.gz'], + 'checksums': ['7e9d7351610eaadddb281e3149a74e22e329bc0b5325f631031d4b63a6a770ae'], + }), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/HDF/HDF-4.2.15-GCCcore-12.2.0.eb b/easybuild/easyconfigs/h/HDF/HDF-4.2.15-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..f0286cd30bd --- /dev/null +++ b/easybuild/easyconfigs/h/HDF/HDF-4.2.15-GCCcore-12.2.0.eb @@ -0,0 +1,62 @@ +easyblock = 'ConfigureMake' + +name = 'HDF' +version = '4.2.15' + +homepage = 'https://www.hdfgroup.org/products/hdf4/' + +description = """ + HDF (also known as HDF4) is a library and multi-object file format for + storing and managing data between machines. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['http://www.hdfgroup.org/ftp/HDF/releases/HDF%(version)s/src/'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['HDF-4.2.15_fix-aarch64.patch'] +checksums = [ + 'dbeeef525af7c2d01539906c28953f0fdab7dba603d1bc1ec4a5af60d002c459', # hdf-4.2.15.tar.gz + '1b4341e309cccefc6ea4310c8f8b08cc3dfe1fa9609b7fa7aee80e4dac598473', # HDF-4.2.15_fix-aarch64.patch +] + +builddependencies = [ + ('binutils', '2.39'), + ('Bison', '3.8.2'), + ('flex', '2.6.4'), +] + +dependencies = [ + ('libjpeg-turbo', '2.1.4'), + ('Szip', '2.1.1'), + ('zlib', '1.2.12'), + ('libtirpc', '1.3.3'), +] + +preconfigopts = "LIBS='-ltirpc' " +local_common_configopts = '--with-szlib=$EBROOTSZIP CFLAGS="$CFLAGS -I$EBROOTLIBTIRPC/include/tirpc" ' +local_common_configopts += '--includedir=%(installdir)s/include/%(namelower)s ' +configopts = [ + # -fallow-argument-mismatch is required to compile with GCC 10.x + local_common_configopts + 'FFLAGS="$FFLAGS -fallow-argument-mismatch"', + # Cannot build shared libraries and Fortran... + # https://trac.osgeo.org/gdal/wiki/HDF#IncompatibilitywithNetCDFLibraries + # netcdf must be disabled to allow HDF to be used by GDAL + local_common_configopts + "--enable-shared --disable-fortran --disable-netcdf", +] + +modextrapaths = {'CPATH': 'include/hdf'} + +sanity_check_paths = { + 'files': ['bin/h4cc', 'bin/ncdump', 'lib/libdf.a', 'lib/libhdf4.settings', 'lib/libmfhdf.a', + 'lib/libmfhdf.%s' % SHLIB_EXT], + 'dirs': ['include/hdf'], +} + +sanity_check_commands = [ + "h4cc --help", + "ncdump -V", +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCCcore-8.3.0-serial.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCC-8.3.0-serial.eb similarity index 87% rename from easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCCcore-8.3.0-serial.eb rename to easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCC-8.3.0-serial.eb index 7bc2b35825e..9862e5f86f1 100644 --- a/easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCCcore-8.3.0-serial.eb +++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.10.5-GCC-8.3.0-serial.eb @@ -7,17 +7,13 @@ description = """HDF5 is a data model, library, and file format for storing and It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data.""" -toolchain = {'name': 'GCCcore', 'version': '8.3.0'} +toolchain = {'name': 'GCC', 'version': '8.3.0'} toolchainopts = {'pic': True} source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] sources = [SOURCELOWER_TAR_GZ] checksums = ['6d4ce8bf902a97b050f6f491f4268634e252a63dadd6656a1a9be5b7b7726fa8'] -builddependencies = [ - ('binutils', '2.32'), -] - dependencies = [ ('zlib', '1.2.11'), ('Szip', '2.1.1'), diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCCcore-11.3.0-serial.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCC-11.3.0-serial.eb similarity index 87% rename from easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCCcore-11.3.0-serial.eb rename to easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCC-11.3.0-serial.eb index 494b1335329..ce6efc4e6ba 100644 --- a/easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCCcore-11.3.0-serial.eb +++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.12.2-GCC-11.3.0-serial.eb @@ -8,17 +8,13 @@ description = """HDF5 is a data model, library, and file format for storing and It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data.""" -toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchain = {'name': 'GCC', 'version': '11.3.0'} toolchainopts = {'pic': True} source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] sources = [SOURCELOWER_TAR_GZ] checksums = ['2a89af03d56ce7502dcae18232c241281ad1773561ec00c0f0e8ee2463910f14'] -builddependencies = [ - ('binutils', '2.38'), -] - dependencies = [ ('zlib', '1.2.12'), ('Szip', '2.1.1'), diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCCcore-11.3.0-serial.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCC-11.3.0-serial.eb similarity index 87% rename from easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCCcore-11.3.0-serial.eb rename to easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCC-11.3.0-serial.eb index b73831007eb..60a4e24dfdb 100644 --- a/easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCCcore-11.3.0-serial.eb +++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.13.1-GCC-11.3.0-serial.eb @@ -7,17 +7,13 @@ description = """HDF5 is a data model, library, and file format for storing and It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data.""" -toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchain = {'name': 'GCC', 'version': '11.3.0'} toolchainopts = {'pic': True} source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] sources = [SOURCELOWER_TAR_GZ] checksums = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53'] -builddependencies = [ - ('binutils', '2.38'), -] - dependencies = [ ('zlib', '1.2.12'), ('Szip', '2.1.1'), diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-gompi-2022b.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-gompi-2022b.eb new file mode 100644 index 00000000000..fc3bdeb419e --- /dev/null +++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-gompi-2022b.eb @@ -0,0 +1,26 @@ +name = 'HDF5' +# Note: Odd minor releases are only RCs and should not be used. +version = '1.14.0' + +homepage = 'https://portal.hdfgroup.org/display/support' +description = """HDF5 is a data model, library, and file format for storing and managing data. + It supports an unlimited variety of datatypes, and is designed for flexible + and efficient I/O and for high volume and complex data.""" + +toolchain = {'name': 'gompi', 'version': '2022b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4'] + +# replace src include path with installation dir for $H5BLD_CPPFLAGS +_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g' +postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']] + +dependencies = [ + ('zlib', '1.2.12'), + ('Szip', '2.1.1'), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-iimpi-2022b.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-iimpi-2022b.eb new file mode 100644 index 00000000000..8c20eb4138e --- /dev/null +++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.0-iimpi-2022b.eb @@ -0,0 +1,25 @@ +name = 'HDF5' +# Note: Odd minor releases are only RCs and should not be used. +version = '1.14.0' + +homepage = 'https://portal.hdfgroup.org/display/support' +description = """HDF5 is a data model, library, and file format for storing and managing data. + It supports an unlimited variety of datatypes, and is designed for flexible + and efficient I/O and for high volume and complex data.""" + +toolchain = {'name': 'iimpi', 'version': '2022b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4'] + +_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g' +postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']] + +dependencies = [ + ('zlib', '1.2.12'), + ('Szip', '2.1.1'), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/HISAT2/HISAT2-2.2.1-gompi-2022a.eb b/easybuild/easyconfigs/h/HISAT2/HISAT2-2.2.1-gompi-2022a.eb new file mode 100644 index 00000000000..6ddb5b2dc0e --- /dev/null +++ b/easybuild/easyconfigs/h/HISAT2/HISAT2-2.2.1-gompi-2022a.eb @@ -0,0 +1,61 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: GPLv3.0 +# +# Notes:: +# 2.2.1 - changes from Adam Huffman +# Bumped to foss-2021b +# J. Sassmannshausen + +easyblock = 'MakeCp' + +name = 'HISAT2' +version = '2.2.1' + +homepage = 'https://daehwankimlab.github.io/hisat2' +description = """HISAT2 is a fast and sensitive alignment program for mapping next-generation sequencing reads + (both DNA and RNA) against the general human population (as well as against a single reference genome).""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +sources = [{ + 'source_urls': ['https://cloud.biohpc.swmed.edu/index.php/s/fE9QCsX3NH4QwBi'], + 'download_filename': 'download', + 'filename': '%(namelower)s-%(version)s-source.zip', +}] +patches = [ + 'hisat2-libname-fix.patch', +] +checksums = [ + {'hisat2-2.2.1-source.zip': '48e933330d4d8470d2b3dfe7ec3918f2e98a75f7381891e23b7df1fb4f135eb1'}, + {'hisat2-libname-fix.patch': '8aa91d1dd6455b96c10ce48827f8313b006241d815fbe6382422dbae3b610726'}, +] + +dependencies = [ + ('ncbi-vdb', '3.0.2'), + ('SRA-Toolkit', '3.0.3'), # provides NGS +] + +buildopts = 'CC="$CC" CPP="$CXX" RELEASE_FLAGS="$CFLAGS" ' +buildopts += 'USE_SRA=1 NCBI_NGS_DIR="$EBROOTSRAMINTOOLKIT" NCBI_VDB_DIR="$EBROOTNCBIMINVDB" ' +# add new libncbi-ngs from the NGS merge into SRA-Toolkit v3 +buildopts += 'SRA_LIB="-lncbi-ngs-c++ -lngs-c++ -lncbi-ngs -lncbi-vdb -ldl"' + +local_executables = ['hisat2', 'hisat2-align-l', 'hisat2-align-s', 'hisat2-build', 'hisat2-build-l', 'hisat2-build-s', + 'hisat2-inspect', 'hisat2-inspect-s', 'hisat2-inspect-l', 'hisat2-repeat', 'extract_exons.py', + 'extract_splice_sites.py', 'hisat2_extract_exons.py', 'hisat2_extract_snps_haplotypes_UCSC.py', + 'hisat2_extract_snps_haplotypes_VCF.py', 'hisat2_extract_splice_sites.py', + 'hisat2_read_statistics.py', 'hisat2_simulate_reads.py'] +files_to_copy = [(local_executables, 'bin'), 'scripts', 'example'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_executables], + 'dirs': ['scripts', 'example'], +} + +sanity_check_commands = ["hisat2 --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/HLAminer/HLAminer-1.4-foss-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/h/HLAminer/HLAminer-1.4-foss-2018b-Perl-5.28.0.eb index 97dfa48ddc7..6d170d9620c 100644 --- a/easybuild/easyconfigs/h/HLAminer/HLAminer-1.4-foss-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/h/HLAminer/HLAminer-1.4-foss-2018b-Perl-5.28.0.eb @@ -28,8 +28,8 @@ postinstallcmds = [ ( "cd %(installdir)s/bin && " "sed -i '1 i#!/usr/bin/env perl' *.pl && " - "sed -i 's,\.\.\/bin/,,g' *.sh ncbiBlastConfig.txt && " - "sed -i 's,\.\./database,$EBROOTHLAMINER/database,g' *.sh && " + r"sed -i 's,\.\.\/bin/,,g' *.sh ncbiBlastConfig.txt && " + r"sed -i 's,\.\./database,$EBROOTHLAMINER/database,g' *.sh && " "sed -i 's,/home/pubseq/BioSw/bwa/bwa-0.5.9/bwa,bwa,g' *.sh" ), ] diff --git a/easybuild/easyconfigs/h/HMMER/HMMER-3.3.2-gompi-2022a.eb b/easybuild/easyconfigs/h/HMMER/HMMER-3.3.2-gompi-2022a.eb new file mode 100644 index 00000000000..1e4307e3803 --- /dev/null +++ b/easybuild/easyconfigs/h/HMMER/HMMER-3.3.2-gompi-2022a.eb @@ -0,0 +1,79 @@ +## +# EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2012-2014 Uni.Lu/LCSB, NTUA +# Authors:: Nils Christian , +# Fotis Georgatos +# Updated by: Filip Kružík (INUITS) +# License:: MIT/GPL +# $Id$ +# +# This work implements a part of the HPCBIOS project and is a +# component of the policy: +# https://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-94.html +## + +easyblock = 'ConfigureMake' + +name = 'HMMER' +version = '3.3.2' + +homepage = 'http://hmmer.org/' +description = """HMMER is used for searching sequence databases for homologs + of protein sequences, and for making protein sequence alignments. It + implements methods using probabilistic models called profile hidden Markov + models (profile HMMs). Compared to BLAST, FASTA, and other sequence + alignment and database search tools based on older scoring methodology, + HMMER aims to be significantly more accurate and more able to detect remote + homologs because of the strength of its underlying mathematical models. In the + past, this strength came at significant computational expense, but in the new + HMMER3 project, HMMER is now essentially as fast as BLAST.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +source_urls = [ + 'http://eddylab.org/software/hmmer/', + 'http://eddylab.org/software/hmmer%(version_major)s/%(version)s/', +] +sources = [SOURCELOWER_TAR_GZ] +patches = ['%(name)s-%(version)s_fix_perl.patch'] +checksums = [ + {'hmmer-3.3.2.tar.gz': '92fee9b5efe37a5276352d3502775e7c46e9f7a0ee45a331eacb2a0cac713c69'}, + {'HMMER-3.3.2_fix_perl.patch': '9f04123ca33118549b94adf6a07df9ab1cb7b680dd706d7b76ee0794f2def22d'}, +] + +builddependencies = [ + ('Python', '3.10.4'), + ('Perl', '5.34.1'), +] + +configopts = '--enable-mpi' + +buildopts = ' V=1 ' + +testopts = buildopts +runtest = 'check' + +installopts = ' && cd easel && make install' + +local_bin_files = ['alimask', 'esl-afetch', 'esl-alimanip', 'esl-alimap', 'esl-alimask', + 'esl-alimerge', 'esl-alipid', 'esl-alirev', 'esl-alistat', 'esl-compalign', + 'esl-compstruct', 'esl-construct', 'esl-histplot', 'esl-mask', 'esl-reformat', + 'esl-selectn', 'esl-seqrange', 'esl-seqstat', 'esl-sfetch', 'esl-shuffle', + 'esl-ssdraw', 'esl-translate', 'esl-weight', 'hmmalign', 'hmmbuild', + 'hmmconvert', 'hmmemit', 'hmmfetch', 'hmmlogo', 'hmmpgmd', 'hmmpress', + 'hmmscan', 'hmmsearch', 'hmmsim', 'hmmstat', 'jackhmmer', 'makehmmerdb', + 'nhmmer', 'nhmmscan', 'phmmer'] + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in local_bin_files], + 'dirs': ['bin', 'share'], +} + +sanity_check_commands = [ + "esl-construct -h", + "hmmsearch -h", + "nhmmer -h", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/HPL/HPL-2.3-gomkl-2022a.eb b/easybuild/easyconfigs/h/HPL/HPL-2.3-gomkl-2022a.eb new file mode 100644 index 00000000000..170c480afe8 --- /dev/null +++ b/easybuild/easyconfigs/h/HPL/HPL-2.3-gomkl-2022a.eb @@ -0,0 +1,21 @@ +name = 'HPL' +version = '2.3' + +homepage = 'https://www.netlib.org/benchmark/hpl/' +description = """HPL is a software package that solves a (random) dense linear system in double precision (64 bits) + arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available + implementation of the High Performance Computing Linpack Benchmark.""" + +toolchain = {'name': 'gomkl', 'version': '2022a'} +toolchainopts = {'usempi': True, 'openmp': True} + +source_urls = ['https://www.netlib.org/benchmark/%(namelower)s'] +sources = [SOURCELOWER_TAR_GZ] +# fix Make dependencies, so parallel build also works +patches = ['HPL_parallel-make.patch'] +checksums = [ + '32c5c17d22330e6f2337b681aded51637fb6008d3f0eb7c277b163fadd612830', # hpl-2.3.tar.gz + '2a5bf9c4f328049828ddecec7ba3f05a9e25d236f4212747c53bd22fea80c5e6', # HPL_parallel-make.patch +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/h/HPL/HPL-2.3-intel-2022.12.eb b/easybuild/easyconfigs/h/HPL/HPL-2.3-intel-2022.12.eb new file mode 100644 index 00000000000..b2d20c3f790 --- /dev/null +++ b/easybuild/easyconfigs/h/HPL/HPL-2.3-intel-2022.12.eb @@ -0,0 +1,21 @@ +name = 'HPL' +version = '2.3' + +homepage = 'https://www.netlib.org/benchmark/hpl/' +description = """HPL is a software package that solves a (random) dense linear system in double precision (64 bits) + arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available + implementation of the High Performance Computing Linpack Benchmark.""" + +toolchain = {'name': 'intel', 'version': '2022.12'} +toolchainopts = {'usempi': True} + +source_urls = ['https://www.netlib.org/benchmark/%(namelower)s'] +sources = [SOURCELOWER_TAR_GZ] +# fix Make dependencies, so parallel build also works +patches = ['HPL_parallel-make.patch'] +checksums = [ + '32c5c17d22330e6f2337b681aded51637fb6008d3f0eb7c277b163fadd612830', # hpl-2.3.tar.gz + '2a5bf9c4f328049828ddecec7ba3f05a9e25d236f4212747c53bd22fea80c5e6', # HPL_parallel-make.patch +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/h/HPL/HPL-2.3-iomkl-2021b.eb b/easybuild/easyconfigs/h/HPL/HPL-2.3-iomkl-2021b.eb new file mode 100755 index 00000000000..9f525d9df18 --- /dev/null +++ b/easybuild/easyconfigs/h/HPL/HPL-2.3-iomkl-2021b.eb @@ -0,0 +1,21 @@ +name = 'HPL' +version = '2.3' + +homepage = 'https://www.netlib.org/benchmark/hpl/' +description = """HPL is a software package that solves a (random) dense linear system in double precision (64 bits) + arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available + implementation of the High Performance Computing Linpack Benchmark.""" + +toolchain = {'name': 'iomkl', 'version': '2021b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://www.netlib.org/benchmark/%(namelower)s'] +sources = [SOURCELOWER_TAR_GZ] +# fix Make dependencies, so parallel build also works +patches = ['HPL_parallel-make.patch'] +checksums = [ + '32c5c17d22330e6f2337b681aded51637fb6008d3f0eb7c277b163fadd612830', # hpl-2.3.tar.gz + '2a5bf9c4f328049828ddecec7ba3f05a9e25d236f4212747c53bd22fea80c5e6', # HPL_parallel-make.patch +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/h/HTSlib/HTSlib-1.17-GCC-12.2.0.eb b/easybuild/easyconfigs/h/HTSlib/HTSlib-1.17-GCC-12.2.0.eb new file mode 100644 index 00000000000..c0a8278c4ed --- /dev/null +++ b/easybuild/easyconfigs/h/HTSlib/HTSlib-1.17-GCC-12.2.0.eb @@ -0,0 +1,39 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel +# 1.4 modified by: +# Adam Huffman, Jonas Demeulemeester +# The Francis Crick Institute +# Updated to 1.14 +# J. Sassmannshausen /GSTT + +easyblock = 'ConfigureMake' + +name = 'HTSlib' +version = '1.17' + +homepage = "https://www.htslib.org/" +description = """A C library for reading/writing high-throughput sequencing data. + This package includes the utilities bgzip and tabix""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} + +source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['763779288c40f07646ec7ad98b96c378c739171d162ad98398868783b721839f'] + +# cURL added for S3 support +dependencies = [ + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.7'), + ('cURL', '7.86.0'), +] + +sanity_check_paths = { + 'files': ['bin/bgzip', 'bin/tabix', 'lib/libhts.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.1.3.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.1.3.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..649dff6c435 --- /dev/null +++ b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.1.3.0-GCCcore-11.3.0.eb @@ -0,0 +1,64 @@ +# Contribution from Imperial College London, UK +# uploaded by J. Sassmannshausen + +easyblock = 'CMakeMakeCp' + +name = 'Health-GPS' +version = '1.1.3.0' + +homepage = 'https://github.com/imperialCHEPI/healthgps' +description = """ +Health-GPS microsimulation is part of the STOP project, and support researchers +and policy makers in the analysis of the health and economic impacts of alternative +measures to tackle chronic diseases and obesity in children. The model reproduces +the characteristics of a population and simulates key individual event histories +associated with key components of relevant behaviours, such as physical activity, +and diseases such as diabetes or cancer. +To run the test-jobs with HealthGPS.Tests the data-directory, found in your installation +folder, must be in the current path. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/imperialCHEPI/healthgps/archive'] +sources = ['v.%(version)s.tar.gz'] +patches = ['Health-GPS-20220316-CMake.patch'] + +checksums = [ + '62ff13811ca0ec313aa166bb53bc89516c3135bc78a6fba6711c5a0d8d4c98ec', # Health-GPS-1.1.3.0.tar.gz + '315e70c12edfe15535dbd54ac99ea66d41df3989a0917b8da7f024fdea2af609', # Health-GPS-20220316-CMake.patch +] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('crossguid', '20190529'), + ('nlohmann_json', '3.10.5'), + ('rapidcsv', '8.64'), + ('fmt', '9.1.0'), + ('googletest', '1.11.0'), + ('cxxopts', '3.0.0', '', SYSTEM), + ('indicators', '2.2'), +] + +# We need to make sure we find the data-dir, so we just link it. +# This is bash, so we need to do a hack about the source directory. +prebuildopts = 'ln -s ../healthgps*/data data && ' + +files_to_copy = [ + (['src/HealthGPS.Console/HealthGPS.Console', 'src/HealthGPS.Tests/HealthGPS.Tests'], 'bin'), + 'data' +] + +sanity_check_paths = { + 'files': ['bin/HealthGPS.Console', 'bin/HealthGPS.Tests'], + 'dirs': ['data'], +} + +sanity_check_commands = ['HealthGPS.Tests'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.2.2.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.2.2.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..9b0f805733b --- /dev/null +++ b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-1.2.2.0-GCCcore-11.3.0.eb @@ -0,0 +1,68 @@ +# Contribution from Imperial College London, UK +# Author Israel Vieira +# uploaded by J. Sassmannshausen + +easyblock = 'CMakeMakeCp' + +name = 'Health-GPS' +version = '1.2.2.0' + +homepage = 'https://github.com/imperialCHEPI/healthgps' +description = """ +Health-GPS microsimulation is part of the STOP project, and supports researchers +and policy makers in the analysis of the health and economic impacts of alternative +measures to tackle chronic diseases and obesity in children. The model reproduces +the characteristics of a population and simulates key individual event histories +associated with key components of relevant behaviours, such as physical activity, +and diseases such as diabetes or cancer. +To run the test-jobs with HealthGPS.Tests the data-directory, found in your installation +folder, must be in the current path. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/imperialCHEPI/healthgps/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] +patches = ['Health-GPS-20220316-CMake.patch'] + +checksums = [ + 'c90a076e5cd0ca2d12b57b78318bbed4a30c93d472a9eaa51e16d541a55fe160', # Health-GPS-1.2.2.0.tar.gz + '315e70c12edfe15535dbd54ac99ea66d41df3989a0917b8da7f024fdea2af609', # Health-GPS-20220316-CMake.patch +] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), + ('Ninja', '1.10.2'), +] + +# TBB is optional, include to link the application against the system library (GCC STL Only). +dependencies = [ + ('crossguid', '20190529'), + ('nlohmann_json', '3.10.5'), + ('rapidcsv', '8.64'), + ('fmt', '9.1.0'), + ('googletest', '1.11.0'), + ('cxxopts', '3.0.0', '', SYSTEM), + ('indicators', '2.2'), + ('tbb', '2021.5.0'), # optional - some HPC do not support non-OpenMP threads well. +] + +# We need to make sure we find the data-dir, so we just link it. +# This is bash, so we need to do a hack about the source directory. +prebuildopts = 'ln -s ../healthgps*/data data && ' + +files_to_copy = [ + (['src/HealthGPS.Console/HealthGPS.Console', 'src/HealthGPS.Tests/HealthGPS.Tests'], 'bin'), + 'data' +] + + +sanity_check_paths = { + 'files': ['bin/HealthGPS.Console', 'bin/HealthGPS.Tests'], + 'dirs': ['data'], +} + +sanity_check_commands = ['HealthGPS.Tests'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/Health-GPS/Health-GPS-20220316-CMake.patch b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-20220316-CMake.patch new file mode 100644 index 00000000000..d6c9d394e7e --- /dev/null +++ b/easybuild/easyconfigs/h/Health-GPS/Health-GPS-20220316-CMake.patch @@ -0,0 +1,42 @@ +Patch to removed the build dependency to vcpkg as we are using EasyBuild for that +author: J. Sassmannshausen +diff --git a/healthgps.orig/CMakePresets.json b/healthgps/CMakePresets.json +index d29ef60..b3a3132 100644 +--- a/healthgps.orig/CMakePresets.json ++++ b/healthgps/CMakePresets.json +@@ -6,9 +6,9 @@ + "description": "Shared configuration presets", + "hidden": true, + "generator": "Ninja", +- "binaryDir": "${sourceDir}/out/build/${presetName}", ++ "binaryDir": "${sourceDir}/build", + "cacheVariables": { +- "CMAKE_INSTALL_PREFIX": "${sourceDir}/out/install/${presetName}" ++ "CMAKE_INSTALL_PREFIX": "${sourceDir}/build/install/${presetName}" + } + }, + { +@@ -18,15 +18,7 @@ + "inherits": "base", + "cacheVariables": { + "CMAKE_BUILD_TYPE": "Debug", +- "CMAKE_CXX_COMPILER": "g++", +- "CMAKE_TOOLCHAIN_FILE": { +- "value": "$env{VCPKG_ROOT}/scripts/buildsystems/vcpkg.cmake", +- "type": "FILEPATH" +- } +- }, +- "vendor": { +- "microsoft.com/VisualStudioSettings/CMake/1.0": { "hostOS": [ "Linux" ] }, +- "microsoft.com/VisualStudioRemoteSettings/CMake/1.0": { "sourceDir": "$env{HOME}/.vs/$ms{projectDirName}" } ++ "CMAKE_CXX_COMPILER": "g++" + } + }, + { +@@ -108,4 +100,4 @@ + "configurePreset": "x64-debug" + } + ] +-} +\ No newline at end of file ++} diff --git a/easybuild/easyconfigs/h/HepMC3/HepMC3-3.2.5-GCC-11.3.0.eb b/easybuild/easyconfigs/h/HepMC3/HepMC3-3.2.5-GCC-11.3.0.eb new file mode 100644 index 00000000000..113308b1508 --- /dev/null +++ b/easybuild/easyconfigs/h/HepMC3/HepMC3-3.2.5-GCC-11.3.0.eb @@ -0,0 +1,36 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'CMakeMake' + +name = 'HepMC3' +version = '3.2.5' + +homepage = 'http://hepmc.web.cern.ch/hepmc/' +description = """HepMC is a standard for storing Monte Carlo event data.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://hepmc.web.cern.ch/hepmc/releases/'] +sources = [SOURCE_TAR_GZ] +checksums = ['cd0f75c80f75549c59cc2a829ece7601c77de97cb2a5ab75790cac8e1d585032'] + +builddependencies = [('CMake', '3.23.1')] + +dependencies = [ + ('Python', '3.10.4') +] + +configopts = '-DHEPMC3_ENABLE_ROOTIO=OFF -Dmomentum=GEV -Dlength=MM ' +configopts += '-DHEPMC3_ENABLE_PYTHON=ON ' +configopts += '-DHEPMC3_Python_SITEARCH310=%(installdir)s/lib/python%(pyshortver)s/site-packages' + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libHepMC3.%s' % SHLIB_EXT], + 'dirs': ['include/HepMC3'] +} +sanity_check_commands = ["python -c 'import pyHepMC3'"] + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/h/HiCExplorer/HiCExplorer-3.7.2-foss-2022a.eb b/easybuild/easyconfigs/h/HiCExplorer/HiCExplorer-3.7.2-foss-2022a.eb new file mode 100644 index 00000000000..be8ef5e31a2 --- /dev/null +++ b/easybuild/easyconfigs/h/HiCExplorer/HiCExplorer-3.7.2-foss-2022a.eb @@ -0,0 +1,68 @@ +easyblock = 'PythonBundle' + +name = 'HiCExplorer' +version = '3.7.2' + +homepage = 'http://hicexplorer.readthedocs.org/' +description = """HiCexplorer addresses the common tasks of Hi-C analysis from processing to visualization.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('CMake', '3.24.3'), # required for krbalancing + ('conan', '1.58.0'), # required for krbalancing +] + +dependencies = [ + ('Python', '3.10.4'), + ('Pysam', '0.19.1'), + ('matplotlib', '3.5.2'), + ('tqdm', '4.64.0'), + ('scikit-learn', '1.1.2'), + ('Biopython', '1.79'), + ('PyTables', '3.8.0'), + ('h5py', '3.7.0'), + ('pybedtools', '0.9.0'), + ('Unidecode', '1.3.6'), + ('cooler', '0.9.1'), + ('pyGenomeTracks', '3.8'), + ('pyBigWig', '0.3.18'), + ('imbalanced-learn', '0.10.1'), + ('Hyperopt', '0.2.7'), + ('IPython', '8.5.0'), # for ipykernel + ('graphviz-python', '0.20.1'), + ('krbalancing', '0.5.0b0'), +] + +use_pip = True + +exts_list = [ + # stick to termcolor 1.x, to avoid hatchling required build dependency + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('cleanlab', '2.2.0', { + 'checksums': ['401e27dee2531a06ea9abe8a73fab8f29c1c92758ece2f8b84e171a9310b0a71'], + }), + ('fit-nbinom', '1.1', { + 'sources': ['fit_nbinom-%(version)s.tar.gz'], + 'checksums': ['bd9600f24f00ab0ec7e8d96b7fcf1ff96ea37d129c9258e0be4bee3262a1688b'], + 'preinstallopts': r"sed -i 's/\.\*//g' setup.py && ", + }), + ('hic2cool', '0.8.3', { + 'checksums': ['c244b89bd23a021c80b0a5b2a5d827dc2f313a4e6497e1ac45044fdc3b109a77'], + }), + ('intervaltree', '3.1.0', { + 'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'], + }), + (name, version, { + 'source_urls': ['https://github.com/deeptools/HiCExplorer/archive/'], + 'sources': ['%(version)s.tar.gz'], + 'checksums': ['dca71065dd4e549d578db96870b8d650b48f3dc852918ef19a345f436f612037'], + 'preinstallopts': r"sed -i 's/\.\*//g' setup.py && ", + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/HiCMatrix/HiCMatrix-17-foss-2022a.eb b/easybuild/easyconfigs/h/HiCMatrix/HiCMatrix-17-foss-2022a.eb new file mode 100644 index 00000000000..c01429eabad --- /dev/null +++ b/easybuild/easyconfigs/h/HiCMatrix/HiCMatrix-17-foss-2022a.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonBundle' + +name = 'HiCMatrix' +version = '17' + +homepage = 'https://github.com/deeptools/HiCMatrix' +description = "This library implements the central class of HiCExplorer to manage Hi-C interaction matrices." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('PyTables', '3.8.0'), + ('cooler', '0.9.1'), +] + +use_pip = True + +exts_list = [ + ('intervaltree', '3.1.0', { + 'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'], + }), + (name, version, { + 'source_tmpl': '%(version)s.tar.gz', + 'source_urls': ['https://github.com/deeptools/HiCMatrix/archive/'], + 'checksums': ['40d0d0ed670ca8084bd67ec1fe9eb7aff6c180ca0e0fca277f5ad76d25ed97bb'], + 'preinstallopts': r"sed -i 's/\.\*//g' setup.py && ", + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/HighFive/HighFive-2.6.2-gompi-2022a.eb b/easybuild/easyconfigs/h/HighFive/HighFive-2.6.2-gompi-2022a.eb new file mode 100644 index 00000000000..d0d48e20834 --- /dev/null +++ b/easybuild/easyconfigs/h/HighFive/HighFive-2.6.2-gompi-2022a.eb @@ -0,0 +1,34 @@ +easyblock = 'CMakeMake' + +name = 'HighFive' +version = '2.6.2' + +homepage = 'https://github.com/BlueBrain/HighFive' +description = """HighFive is a modern header-only C++11 friendly interface for libhdf5.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +github_account = 'BlueBrain' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['ab51b9fbb49e877dd1aa7b53b4b26875f41e4e0b8ee0fc2f1d735e0d1e43d708'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('binutils', '2.38') +] + +dependencies = [ + ('HDF5', '1.12.2'), + ('Boost', '1.79.0'), + ('Eigen', '3.4.0'), +] + +sanity_check_paths = { + 'files': ['include/highfive/H5File.hpp'], + 'dirs': [], +} + +configopts = '-DHIGHFIVE_USE_EIGEN=ON -DHIGHFIVE_PARALLEL_HDF5=ON' + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..987a76bd0c1 --- /dev/null +++ b/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-11.3.0.eb @@ -0,0 +1,32 @@ +easyblock = 'CMakeMake' + +name = 'Highway' +version = '1.0.3' + +homepage = 'https://github.com/google/highway' + +description = """Highway is a C++ library for SIMD (Single Instruction, Multiple Data), i.e. applying the same +operation to 'lanes'.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/google/highway/archive/refs/tags/'] +sources = ['%(version)s.tar.gz'] +checksums = ['566fc77315878473d9a6bd815f7de78c73734acdcb745c3dde8579560ac5440e'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), + ('googletest', '1.11.0'), +] + +configopts = "-DHWY_SYSTEM_GTEST=ON" + +runtest = "test" + +sanity_check_paths = { + 'files': ['lib/libhwy.a'], + 'dirs': ['include/hwy'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..f1833e66b17 --- /dev/null +++ b/easybuild/easyconfigs/h/Highway/Highway-1.0.3-GCCcore-12.2.0.eb @@ -0,0 +1,32 @@ +easyblock = 'CMakeMake' + +name = 'Highway' +version = '1.0.3' + +homepage = 'https://github.com/google/highway' + +description = """Highway is a C++ library for SIMD (Single Instruction, Multiple Data), i.e. applying the same +operation to 'lanes'.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/google/highway/archive/refs/tags/'] +sources = ['%(version)s.tar.gz'] +checksums = ['566fc77315878473d9a6bd815f7de78c73734acdcb745c3dde8579560ac5440e'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('googletest', '1.12.1'), +] + +configopts = "-DHWY_SYSTEM_GTEST=ON" + +runtest = "test" + +sanity_check_paths = { + 'files': ['lib/libhwy.a'], + 'dirs': ['include/hwy'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/h/Hyperopt/Hyperopt-0.2.7-foss-2022a.eb b/easybuild/easyconfigs/h/Hyperopt/Hyperopt-0.2.7-foss-2022a.eb new file mode 100644 index 00000000000..fed0543f366 --- /dev/null +++ b/easybuild/easyconfigs/h/Hyperopt/Hyperopt-0.2.7-foss-2022a.eb @@ -0,0 +1,35 @@ +easyblock = 'PythonBundle' + +name = 'Hyperopt' +version = '0.2.7' + +homepage = 'http://hyperopt.github.io/hyperopt/' +description = """hyperopt is a Python library for optimizing over awkward search spaces with real-valued, + discrete, and conditional dimensions.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('networkx', '2.8.4'), + ('tqdm', '4.64.0'), +] + +use_pip = True + +exts_list = [ + ('cloudpickle', '2.2.1', { + 'checksums': ['d89684b8de9e34a2a43b3460fbca07d09d6e25ce858df4d5a44240403b6178f5'], + }), + ('py4j', '0.10.9.7', { + 'checksums': ['0b6e5315bb3ada5cf62ac651d107bb2ebc02def3dee9d9548e3baac644ea8dbb'], + }), + ('hyperopt', version, { + 'checksums': ['1bf89ae58050bbd32c7307199046117feee245c2fd9ab6255c7308522b7ca149'], + }), +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/h/Hypre/Hypre-2.27.0-foss-2022b.eb b/easybuild/easyconfigs/h/Hypre/Hypre-2.27.0-foss-2022b.eb new file mode 100644 index 00000000000..f04fecd72d4 --- /dev/null +++ b/easybuild/easyconfigs/h/Hypre/Hypre-2.27.0-foss-2022b.eb @@ -0,0 +1,18 @@ +name = 'Hypre' +version = '2.27.0' + +homepage = 'https://computation.llnl.gov/projects/hypre-scalable-linear-solvers-multigrid-methods' +description = """Hypre is a library for solving large, sparse linear systems of equations on massively + parallel computers. The problems of interest arise in the simulation codes being developed at LLNL + and elsewhere to study physical phenomena in the defense, environmental, energy, and biological sciences.""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/hypre-space/hypre/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['507a3d036bb1ac21a55685ae417d769dd02009bde7e09785d0ae7446b4ae1f98'] + +start_dir = 'src' + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/h/h5py/h5py-3.7.0-intel-2022a.eb b/easybuild/easyconfigs/h/h5py/h5py-3.7.0-intel-2022a.eb new file mode 100644 index 00000000000..c29d68aa634 --- /dev/null +++ b/easybuild/easyconfigs/h/h5py/h5py-3.7.0-intel-2022a.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'h5py' +version = '3.7.0' + +homepage = 'https://www.h5py.org/' +description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library, + version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous + amounts of data.""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'usempi': True} + +sources = [SOURCE_TAR_GZ] +checksums = ['3fcf37884383c5da64846ab510190720027dca0768def34dd8dcb659dbe5cbf3'] + +builddependencies = [('pkgconfig', '1.5.5', '-python')] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('HDF5', '1.12.2'), +] + +use_pip = True +sanity_pip_check = True +download_dep_fail = True + +# h5py's setup.py will disable setup_requires if H5PY_SETUP_REQUIRES is set to 0 +# without this environment variable, pip will fetch the minimum numpy version h5py supports during install, +# even though SciPy-bundle provides a newer version that satisfies h5py's install_requires dependency. +preinstallopts = 'HDF5_MPI=ON HDF5_DIR="$EBROOTHDF5" H5PY_SETUP_REQUIRES=0 ' + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/h5py/h5py-3.8.0-foss-2022b.eb b/easybuild/easyconfigs/h/h5py/h5py-3.8.0-foss-2022b.eb new file mode 100644 index 00000000000..8b6ce004741 --- /dev/null +++ b/easybuild/easyconfigs/h/h5py/h5py-3.8.0-foss-2022b.eb @@ -0,0 +1,35 @@ +easyblock = 'PythonPackage' + +name = 'h5py' +version = '3.8.0' + +homepage = 'https://www.h5py.org/' +description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library, + version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous + amounts of data.""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'usempi': True} + +sources = [SOURCE_TAR_GZ] +checksums = ['6fead82f0c4000cf38d53f9c030780d81bfa0220218aee13b90b7701c937d95f'] + +builddependencies = [('pkgconfig', '1.5.5', '-python')] + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), + ('mpi4py', '3.1.4'), + ('HDF5', '1.14.0'), +] + +use_pip = True +sanity_pip_check = True +download_dep_fail = True + +# h5py's setup.py will disable setup_requires if H5PY_SETUP_REQUIRES is set to 0 +# without this environment variable, pip will fetch the minimum numpy version h5py supports during install, +# even though SciPy-bundle provides a newer version that satisfies h5py's install_requires dependency. +preinstallopts = 'HDF5_MPI=ON HDF5_DIR="$EBROOTHDF5" H5PY_SETUP_REQUIRES=0 ' + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/h/hypothesis/hypothesis-6.68.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/h/hypothesis/hypothesis-6.68.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..108e338d483 --- /dev/null +++ b/easybuild/easyconfigs/h/hypothesis/hypothesis-6.68.2-GCCcore-12.2.0.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'hypothesis' +version = '6.68.2' + +homepage = "https://github.com/HypothesisWorks/hypothesis" +description = """Hypothesis is an advanced testing library for Python. It lets you write tests which are parametrized + by a source of examples, and then generates simple and comprehensible examples that make your tests fail. This lets + you find more bugs in your code with less work.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['a7eb2b0c9a18560d8197fe35047ceb58e7e8ab7623a3e5a82613f6a2cd71cffa'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('Python', '3.10.8')] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/i/IGV/IGV-2.16.0-Java-11.eb b/easybuild/easyconfigs/i/IGV/IGV-2.16.0-Java-11.eb new file mode 100755 index 00000000000..d30a9dbd0fc --- /dev/null +++ b/easybuild/easyconfigs/i/IGV/IGV-2.16.0-Java-11.eb @@ -0,0 +1,34 @@ +# EasyBuild easyconfig +# Author: Pablo Escobar Lopez +# sciCORE - University of Basel +# SIB Swiss Institute of Bioinformatics +# Modified by Adam Huffman +# Big Data Institute, University of Oxford + +easyblock = 'Tarball' + +name = 'IGV' +version = '2.16.0' +versionsuffix = '-Java-%(javaver)s' + +homepage = 'https://www.broadinstitute.org/software/igv/' +description = """This package contains command line utilities for + preprocessing, computing feature count density (coverage), sorting, and + indexing data files.""" + +toolchain = SYSTEM + +source_urls = ['http://data.broadinstitute.org/igv/projects/downloads/%(version_major)s.%(version_minor)s'] +sources = ['%(name)s_%(version)s.zip'] +checksums = ['7fe76a793b1aa9ac90a1733acfe4ea01fd8e7e42729e9daee84e79e1f43b2a26'] + +dependencies = [('Java', '11', '', SYSTEM)] + +sanity_check_paths = { + 'files': ['%(namelower)s.sh', 'lib/%(namelower)s.jar'], + 'dirs': [], +} + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/i/IJulia/IJulia-1.24.0-Julia-1.8.5.eb b/easybuild/easyconfigs/i/IJulia/IJulia-1.24.0-Julia-1.8.5.eb new file mode 100644 index 00000000000..4bdcde0a98d --- /dev/null +++ b/easybuild/easyconfigs/i/IJulia/IJulia-1.24.0-Julia-1.8.5.eb @@ -0,0 +1,80 @@ +easyblock = 'JuliaBundle' + +name = 'IJulia' +version = '1.24.0' +_julia_ver = '1.8.5' +versionsuffix = "-Julia-%s" % _julia_ver + +homepage = 'https://github.com/JuliaLang/IJulia.jl' +description = "Julia kernel for Jupyter" + +toolchain = SYSTEM + +dependencies = [ + ('Julia', _julia_ver, '-linux-%s' % ARCH, SYSTEM), +] + +exts_list = [ + ('Preferences', '1.3.0', { + 'source_urls': ['https://github.com/JuliaPackaging/Preferences.jl/archive/'], + 'checksums': ['a87c1fc863fcb6240c3f4327776fa01a1f87e0d2df5a0c1850f789ce24469da2'], + }), + ('JLLWrappers', '1.4.1', { + 'source_urls': ['https://github.com/JuliaPackaging/JLLWrappers.jl/archive/'], + 'checksums': ['2cb61d4171e8ebc74e36ee20e6e0ba959aa5525a9c2fef5547e0993566018775'], + }), + ('SnoopPrecompile', '2.10.0', { + 'source_urls': ['https://github.com/timholy/SnoopCompile.jl/archive/'], + 'checksums': ['e7af878e693c105ab5d792c8672b1534112f10b9693a2722a5aa8099c18c6d9a'], + 'start_dir': '%(name)s', + }), + ('Parsers', '2.5.1', { + 'source_urls': ['https://github.com/JuliaData/Parsers.jl/archive/'], + 'checksums': ['72494acac42c7dff16e1a6ac1305f13001f3743e0021d158d097399f0567d926'], + }), + ('JSON', '0.21.3', { + 'source_urls': ['https://github.com/JuliaIO/JSON.jl/archive/'], + 'checksums': ['bd02a015da24b03f79d55967b29f5ceaba2477b559242576d74f02623bb1b6b1'], + }), + ('MbedTLS', '1.1.7', { + 'source_urls': ['https://github.com/JuliaLang/MbedTLS.jl/archive/'], + 'checksums': ['3df27a16ea31acf4eaf6cc9f3bd25b81960c10662722ffa22b13cb0e6ac11b12'], + }), + ('VersionParsing', '1.3.0', { + 'source_urls': ['https://github.com/JuliaInterop/VersionParsing.jl/archive/'], + 'checksums': ['f90fe419e1a40ef0eccfaaed1d1b7792d9115a059a82d0c23e3c04c944d0f8ca'], + }), + ('Conda', '1.7.0', { + 'source_urls': ['https://github.com/JuliaPy/Conda.jl/archive/'], + 'checksums': ['2077b1192e1cfa206caf441d9d91b0ca83aa935db89918f1fd69cd25c2415ced'], + }), + ('SoftGlobalScope', '1.1.0', { + 'source_urls': ['https://github.com/stevengj/SoftGlobalScope.jl/archive/'], + 'checksums': ['8d4264386c859403938498cd9ddd5e94e10181deba4a3e71d391b16750e3848b'], + }), + ('libsodium_jll', '1.0.20+0', { + 'source_urls': ['https://github.com/JuliaBinaryWrappers/libsodium_jll.jl/archive/'], + 'sources': [{'filename': 'libsodium-v%(version)s.tar.gz'}], + 'checksums': ['f7c3a17acc3a478ec10a4a49a0dd04694140f4483644ec9db638706ea9844aba'], + }), + ('ZeroMQ_jll', '4.3.4+0', { + 'source_urls': ['https://github.com/JuliaBinaryWrappers/ZeroMQ_jll.jl/archive/'], + 'sources': [{'filename': 'ZeroMQ-v%(version)s.tar.gz'}], + 'checksums': ['aa98ae3c7e050fc6bdf0b0132bb607dea2f6c062da7870b1ecada9f3c8ea8d72'], + }), + ('ZMQ', '1.2.1', { + 'source_urls': ['https://github.com/JuliaInterop/ZMQ.jl/archive/'], + 'checksums': ['8b42555340d0208e5a36cd5e8f29a3f0d44c13c064382d4b1e5d00c1c4a9dd96'], + }), + (name, version, { + 'preinstallopts': "mkdir -p %(installdir)s/jupyter && export JUPYTER_DATA_DIR=%(installdir)s/jupyter && ", + 'source_urls': ['https://github.com/JuliaLang/IJulia.jl/archive/'], + 'checksums': ['85b3ee48aee1688bcb89b8fb93c332551e3a75cfc7d17bb346daed36dedc358e'], + }), +] + +modextrapaths = { + 'JUPYTER_PATH': 'jupyter', +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022a.eb b/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022a.eb new file mode 100644 index 00000000000..41596b5c2c5 --- /dev/null +++ b/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022a.eb @@ -0,0 +1,31 @@ +easyblock = 'MakeCp' + +name = 'IMB' +version = '2021.3' + +homepage = 'https://software.intel.com/en-us/articles/intel-mpi-benchmarks' +description = """The Intel MPI Benchmarks perform a set of MPI performance measurements for point-to-point and + global communication operations for a range of message sizes""" + +docurls = ['https://software.intel.com/en-us/imb-user-guide'] + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/intel/mpi-benchmarks/archive/'] +sources = ['IMB-v%(version)s.tar.gz'] +checksums = ['9b58a4a7eef7c0c877513152340948402fd87cb06270d2d81308dc2ef740f4c7'] + +buildopts = 'all CC="$MPICC"' + +parallel = 1 + +files_to_copy = [(['IMB-*'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/IMB-EXT', 'bin/IMB-IO', 'bin/IMB-MPI1', 'bin/IMB-MT', + 'bin/IMB-NBC', 'bin/IMB-P2P', 'bin/IMB-RMA'], + 'dirs': [], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022b.eb b/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022b.eb new file mode 100644 index 00000000000..de35e64fb68 --- /dev/null +++ b/easybuild/easyconfigs/i/IMB/IMB-2021.3-gompi-2022b.eb @@ -0,0 +1,31 @@ +easyblock = 'MakeCp' + +name = 'IMB' +version = '2021.3' + +homepage = 'https://software.intel.com/en-us/articles/intel-mpi-benchmarks' +description = """The Intel MPI Benchmarks perform a set of MPI performance measurements for point-to-point and + global communication operations for a range of message sizes""" + +docurls = ['https://software.intel.com/en-us/imb-user-guide'] + +toolchain = {'name': 'gompi', 'version': '2022b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/intel/mpi-benchmarks/archive/'] +sources = ['IMB-v%(version)s.tar.gz'] +checksums = ['9b58a4a7eef7c0c877513152340948402fd87cb06270d2d81308dc2ef740f4c7'] + +buildopts = 'all CC="$MPICC"' + +parallel = 1 + +files_to_copy = [(['IMB-*'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/IMB-EXT', 'bin/IMB-IO', 'bin/IMB-MPI1', 'bin/IMB-MT', + 'bin/IMB-NBC', 'bin/IMB-P2P', 'bin/IMB-RMA'], + 'dirs': [], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022a.eb b/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022a.eb new file mode 100644 index 00000000000..fb15cec75f5 --- /dev/null +++ b/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022a.eb @@ -0,0 +1,31 @@ +easyblock = 'MakeCp' + +name = 'IMB' +version = '2021.3' + +homepage = 'https://software.intel.com/en-us/articles/intel-mpi-benchmarks' +description = """The Intel MPI Benchmarks perform a set of MPI performance measurements for point-to-point and + global communication operations for a range of message sizes""" + +docurls = ['https://software.intel.com/en-us/imb-user-guide'] + +toolchain = {'name': 'iimpi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/intel/mpi-benchmarks/archive/'] +sources = ['IMB-v%(version)s.tar.gz'] +checksums = ['9b58a4a7eef7c0c877513152340948402fd87cb06270d2d81308dc2ef740f4c7'] + +buildopts = 'all CC="$MPICC"' + +parallel = 1 + +files_to_copy = [(['IMB-*'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/IMB-EXT', 'bin/IMB-IO', 'bin/IMB-MPI1', 'bin/IMB-MT', + 'bin/IMB-NBC', 'bin/IMB-P2P', 'bin/IMB-RMA'], + 'dirs': [], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022b.eb b/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022b.eb new file mode 100644 index 00000000000..18ee2daf4b4 --- /dev/null +++ b/easybuild/easyconfigs/i/IMB/IMB-2021.3-iimpi-2022b.eb @@ -0,0 +1,31 @@ +easyblock = 'MakeCp' + +name = 'IMB' +version = '2021.3' + +homepage = 'https://software.intel.com/en-us/articles/intel-mpi-benchmarks' +description = """The Intel MPI Benchmarks perform a set of MPI performance measurements for point-to-point and + global communication operations for a range of message sizes""" + +docurls = ['https://software.intel.com/en-us/imb-user-guide'] + +toolchain = {'name': 'iimpi', 'version': '2022b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/intel/mpi-benchmarks/archive/'] +sources = ['IMB-v%(version)s.tar.gz'] +checksums = ['9b58a4a7eef7c0c877513152340948402fd87cb06270d2d81308dc2ef740f4c7'] + +buildopts = 'all CC="$MPICC"' + +parallel = 1 + +files_to_copy = [(['IMB-*'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/IMB-EXT', 'bin/IMB-IO', 'bin/IMB-MPI1', 'bin/IMB-MT', + 'bin/IMB-NBC', 'bin/IMB-P2P', 'bin/IMB-RMA'], + 'dirs': [], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/i/IRkernel/IRkernel-1.3.2-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/i/IRkernel/IRkernel-1.3.2-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..1e1a3e3a625 --- /dev/null +++ b/easybuild/easyconfigs/i/IRkernel/IRkernel-1.3.2-foss-2022a-R-4.2.1.eb @@ -0,0 +1,69 @@ +easyblock = 'Bundle' + +name = 'IRkernel' +version = '1.3.2' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://irkernel.github.io' +description = """The R kernel for the 'Jupyter' environment executes R code + which the front-end (Jupyter Notebook or other front-ends) submits to the + kernel via the network.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('R', '4.2.1'), + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('ZeroMQ', '4.3.4'), +] + +exts_defaultclass = 'RPackage' +exts_filter = ("R -q --no-save", "library(%(ext_name)s)") + +exts_default_options = { + 'source_urls': [ + 'https://cran.r-project.org/src/contrib/', + 'https://cran.rstudio.com/src/contrib/', + 'https://cran.r-project.org/src/contrib/Archive/%(name)s/', + ], + 'source_tmpl': '%(name)s_%(version)s.tar.gz', +} + +exts_list = [ + ('repr', '1.1.5', { + 'checksums': ['8cc9071446553affbdf58f9106f34c409d797cbda20b3cdf6b95350dd2095efa'], + }), + ('IRdisplay', '1.1', { + 'checksums': ['83eb030ff91f546cb647899f8aa3f5dc9fe163a89a981696447ea49cc98e8d2b'], + }), + ('pbdZMQ', '0.3-9', { + 'checksums': ['d033238d0a9810581f6b40c7c75263cfc495a585653bbff98e957c37954e0fb6'], + }), + (name, version, { + 'checksums': ['e1c6d8bddc23e5039dd9c537feb371f937d60028fb753b90345698c58ae424a6'], + }), +] + +modextrapaths = { + 'R_LIBS_SITE': '', + 'JUPYTER_PATH': '%(name)s' +} + +# IPython notebook looks for the json kernel file in kernels/IRkernel +# We start the kernel with default bitmapType 'cairo'. This is a more sensible default +# for headless nodes. See https://github.com/IRkernel/IRkernel/issues/388 +local_kerneldir = '%(installdir)s/IRkernel' +postinstallcmds = [ + 'mkdir -p %s/kernels/ir' % local_kerneldir, + 'cp %s/kernelspec/* %s/kernels/ir' % (local_kerneldir, local_kerneldir), + ('sed -i \'s/"IRkernel::main()"/"options(bitmapType=\\x27cairo\\x27); IRkernel::main()"/g\'' + ' %s/kernels/ir/kernel.json') % local_kerneldir +] + +sanity_check_paths = { + 'files': ['%s/kernels/ir/kernel.json' % local_kerneldir], + 'dirs': [name], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/i/Imath/Imath-3.1.6-GCCcore-12.2.0.eb b/easybuild/easyconfigs/i/Imath/Imath-3.1.6-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..ea408912dc7 --- /dev/null +++ b/easybuild/easyconfigs/i/Imath/Imath-3.1.6-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'CMakeMake' + +name = 'Imath' +version = '3.1.6' + +homepage = 'https://imath.readthedocs.io/en/latest/' +description = """ +Imath is a C++ and python library of 2D and 3D vector, matrix, and math operations for computer graphics +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/AcademySoftwareFoundation/%(namelower)s/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['ea5592230f5ab917bea3ceab266cf38eb4aa4a523078d46eac0f5a89c52304db'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +sanity_check_paths = { + 'files': ['lib/libImath.%s' % SHLIB_EXT], + 'dirs': ['include/Imath'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/i/InParanoid/InParanoid-5.0-20220607-GCC-10.3.0.eb b/easybuild/easyconfigs/i/InParanoid/InParanoid-5.0-20220607-GCC-10.3.0.eb index 97e0d20fb04..5a860841eb5 100644 --- a/easybuild/easyconfigs/i/InParanoid/InParanoid-5.0-20220607-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/i/InParanoid/InParanoid-5.0-20220607-GCC-10.3.0.eb @@ -40,8 +40,8 @@ postinstallcmds = [ "perl -i -pe 's|seqstat = \"|seqstat = \"%(installdir)s/|' %(installdir)s/inparanoid.pl", "perl -i -pe 's|blastParser = \"|blastParser = \"%(installdir)s/|' %(installdir)s/inparanoid.pl", "perl -i -pe 's|diamondParser = \"|diamondParser = \"%(installdir)s/|' %(installdir)s/inparanoid.pl", - "perl -i -pe 's|copy\(\"\./|copy\(\"%(installdir)s/|' %(installdir)s/inparanoid.pl", - "perl -i -pe 's|\./\$blastParser|\$blastParser|g' %(installdir)s/inparanoid.pl", + r"""perl -i -pe 's|copy\("\./|copy\("%(installdir)s/|' %(installdir)s/inparanoid.pl""", + r"perl -i -pe 's|\./$blastParser|$blastParser|g' %(installdir)s/inparanoid.pl", ] fix_perl_shebang_for = ['*.pl'] diff --git a/easybuild/easyconfigs/i/Inferelator/Inferelator-0.6.1-foss-2022a.eb b/easybuild/easyconfigs/i/Inferelator/Inferelator-0.6.1-foss-2022a.eb new file mode 100644 index 00000000000..6507aebe1f9 --- /dev/null +++ b/easybuild/easyconfigs/i/Inferelator/Inferelator-0.6.1-foss-2022a.eb @@ -0,0 +1,36 @@ +easyblock = 'PythonBundle' + +name = 'Inferelator' +version = '0.6.1' + +homepage = 'https://github.com/flatironinstitute/inferelator' +description = """Inferelator 3.0 is a package for gene regulatory network inference that is based on + regularized regression.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('scikit-learn', '1.1.2'), + ('h5py', '3.7.0'), +] + +use_pip = True + +exts_list = [ + ('natsort', '8.2.0', { + 'checksums': ['57f85b72c688b09e053cdac302dd5b5b53df5f73ae20b4874fcbffd8bf783d11'], + }), + ('anndata', '0.8.0', { + 'checksums': ['94d2cc6f76c0317c0ac28564e3092b313b7ad19c737d66701961f3e620b9066e'], + }), + ('inferelator', version, { + 'checksums': ['4ae106ca5f67c876983f025013e8b1464c1eaaf9e54f204888bf90369c8e6852'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/i/igraph/igraph-0.10.3-foss-2022a.eb b/easybuild/easyconfigs/i/igraph/igraph-0.10.3-foss-2022a.eb new file mode 100644 index 00000000000..7500c79b988 --- /dev/null +++ b/easybuild/easyconfigs/i/igraph/igraph-0.10.3-foss-2022a.eb @@ -0,0 +1,40 @@ +# Author: Denis Krišťák (INUITS) +# Modified: Jasper Grimm (UoY) + +easyblock = 'CMakeMake' + +name = 'igraph' +version = '0.10.3' + +homepage = 'https://igraph.org' +description = """igraph is a collection of network analysis tools with the emphasis on +efficiency, portability and ease of use. igraph is open source and free. igraph can be +programmed in R, Python and C/C++.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/igraph/igraph/releases/download/%(version)s'] +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['5f72398c7847bb167f85159b7a9fe1fe69ce0f241c5de5d30b2b347f9dc3f7c6'] + +builddependencies = [ + ('CMake', '3.24.3'), +] + +dependencies = [ + ('GLPK', '5.0'), + ('libxml2', '2.9.13'), + ('zlib', '1.2.12'), + ('arpack-ng', '3.8.0'), +] + +# Build static and shared libraries +configopts = ["-DBUILD_SHARED_LIBS=OFF", "-DBUILD_SHARED_LIBS=ON"] + +sanity_check_paths = { + 'files': ['include/igraph/igraph.h'] + ['lib/libigraph.%s' % x for x in ['a', SHLIB_EXT]], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/i/iimpi/iimpi-2022.12.eb b/easybuild/easyconfigs/i/iimpi/iimpi-2022.12.eb new file mode 100644 index 00000000000..eb3bcfddd79 --- /dev/null +++ b/easybuild/easyconfigs/i/iimpi/iimpi-2022.12.eb @@ -0,0 +1,18 @@ +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2022.12' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2023.0.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', '2021.8.0', '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/i/imbalanced-learn/imbalanced-learn-0.10.1-foss-2022a.eb b/easybuild/easyconfigs/i/imbalanced-learn/imbalanced-learn-0.10.1-foss-2022a.eb new file mode 100644 index 00000000000..71e4129bc23 --- /dev/null +++ b/easybuild/easyconfigs/i/imbalanced-learn/imbalanced-learn-0.10.1-foss-2022a.eb @@ -0,0 +1,31 @@ +easyblock = 'PythonBundle' + +name = 'imbalanced-learn' +version = '0.10.1' + +homepage = 'https://github.com/scikit-learn-contrib/imbalanced-learn' +description = """imbalanced-learn is a Python package offering a number of re-sampling techniques commonly used in + datasets showing strong between-class imbalance.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('scikit-learn', '1.1.2'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + # Python 3.10.4 uses joblib 1.1.0 but imbalanced-learn 0.10.1 needs joblib >=1.1.1 + ('joblib', '1.2.0', { + 'checksums': ['e1cee4a79e4af22881164f218d4311f60074197fb707e082e803b61f6d137018'], + }), + (name, version, { + 'modulename': 'imblearn', + 'checksums': ['bc7609619ec3c38c442292928239ad3d10b5deb0af8a29c83822b7b57b319f8b'], + }), +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/i/imkl-FFTW/imkl-FFTW-2023.0.0-iimpi-2022.12.eb b/easybuild/easyconfigs/i/imkl-FFTW/imkl-FFTW-2023.0.0-iimpi-2022.12.eb new file mode 100644 index 00000000000..b7a82175d15 --- /dev/null +++ b/easybuild/easyconfigs/i/imkl-FFTW/imkl-FFTW-2023.0.0-iimpi-2022.12.eb @@ -0,0 +1,11 @@ +name = 'imkl-FFTW' +version = '2023.0.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl.html' +description = "FFTW interfaces using Intel oneAPI Math Kernel Library" + +toolchain = {'name': 'iimpi', 'version': '2022.12'} + +dependencies = [('imkl', version, '', SYSTEM)] + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/i/imkl/imkl-2021.4.0-iompi-2021b.eb b/easybuild/easyconfigs/i/imkl/imkl-2021.4.0-iompi-2021b.eb new file mode 100755 index 00000000000..a6e0651ef64 --- /dev/null +++ b/easybuild/easyconfigs/i/imkl/imkl-2021.4.0-iompi-2021b.eb @@ -0,0 +1,14 @@ +name = 'imkl' +version = '2021.4.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl.html' +description = "Intel oneAPI Math Kernel Library" + +toolchain = {'name': 'iompi', 'version': '2021b'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18222/'] +sources = ['l_onemkl_p_%(version)s.640_offline.sh'] +checksums = ['9ad546f05a421b4f439e8557fd0f2d83d5e299b0d9bd84bdd86be6feba0c3915'] + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/i/imkl/imkl-2022.1.0-gompi-2022a.eb b/easybuild/easyconfigs/i/imkl/imkl-2022.1.0-gompi-2022a.eb new file mode 100644 index 00000000000..2eb923c837e --- /dev/null +++ b/easybuild/easyconfigs/i/imkl/imkl-2022.1.0-gompi-2022a.eb @@ -0,0 +1,19 @@ +## +# Author: Robert Mijakovic +## +name = 'imkl' +version = '2022.1.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl.html' +description = "Intel oneAPI Math Kernel Library" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18721/'] +sources = ['l_onemkl_p_%(version)s.223_offline.sh'] +checksums = ['4b325a3c4c56e52f4ce6c8fbb55d7684adc16425000afc860464c0f29ea4563e'] + +installopts = "--download-cache=%(builddir)s/cache --download-dir=%(builddir)s/download --log-dir=%(builddir)s/log" + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/i/imkl/imkl-2023.0.0.eb b/easybuild/easyconfigs/i/imkl/imkl-2023.0.0.eb new file mode 100644 index 00000000000..4e6e5afb344 --- /dev/null +++ b/easybuild/easyconfigs/i/imkl/imkl-2023.0.0.eb @@ -0,0 +1,18 @@ +name = 'imkl' +version = '2023.0.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl.html' +description = "Intel oneAPI Math Kernel Library" + +toolchain = SYSTEM + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19138/'] +sources = ['l_onemkl_p_%(version)s.25398_offline.sh'] +checksums = ['0d61188e91a57bdb575782eb47a05ae99ea8eebefee6b2dfe20c6708e16e9927'] + +interfaces = False + +installopts = "--download-cache=%(builddir)s/cache --download-dir=%(builddir)s/download --log-dir=%(builddir)s/log" + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/i/impi/impi-2021.8.0-intel-compilers-2023.0.0.eb b/easybuild/easyconfigs/i/impi/impi-2021.8.0-intel-compilers-2023.0.0.eb new file mode 100644 index 00000000000..86153bb28f5 --- /dev/null +++ b/easybuild/easyconfigs/i/impi/impi-2021.8.0-intel-compilers-2023.0.0.eb @@ -0,0 +1,16 @@ +name = 'impi' +version = '2021.8.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2023.0.0'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19131/'] +sources = ['l_mpi_oneapi_p_%(version)s.25329_offline.sh'] +checksums = ['0fcb1171fc42fd4b2d863ae474c0b0f656b0fa1fdc1df435aa851ccd6d1eaaf7'] + +dependencies = [('UCX', '1.13.1')] + +moduleclass = 'mpi' diff --git a/easybuild/easyconfigs/i/infercnvpy/infercnvpy-0.4.0-foss-2021b.eb b/easybuild/easyconfigs/i/infercnvpy/infercnvpy-0.4.0-foss-2021b.eb index 469957dab36..37e665fc2b5 100644 --- a/easybuild/easyconfigs/i/infercnvpy/infercnvpy-0.4.0-foss-2021b.eb +++ b/easybuild/easyconfigs/i/infercnvpy/infercnvpy-0.4.0-foss-2021b.eb @@ -21,7 +21,7 @@ use_pip = True # (since installing it introduces conflicting version requirements with poetry included with Python) local_preinstallopts = """sed -i -e 's/^build-backend = .*/build-backend = "setuptools.build_meta"/g' """ local_preinstallopts += """-e 's/^requires = .*/requires = ["setuptools"]/g' """ -local_preinstallopts += """-e 's/dynamic = \["version"\]/version = "%(version)s"/g' pyproject.toml && """ +local_preinstallopts += r"""-e 's/dynamic = \["version"\]/version = "%(version)s"/g' pyproject.toml && """ exts_list = [ ('setuptools', '65.6.0', { diff --git a/easybuild/easyconfigs/i/intel-compilers/intel-compilers-2023.0.0.eb b/easybuild/easyconfigs/i/intel-compilers/intel-compilers-2023.0.0.eb new file mode 100644 index 00000000000..8d97d1ec3e5 --- /dev/null +++ b/easybuild/easyconfigs/i/intel-compilers/intel-compilers-2023.0.0.eb @@ -0,0 +1,33 @@ +name = 'intel-compilers' +version = '2023.0.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html' +description = "Intel C, C++ & Fortran compilers (classic and oneAPI)" + +toolchain = SYSTEM + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +sources = [ + { + 'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19123/'], + 'filename': 'l_dpcpp-cpp-compiler_p_%(version)s.25393_offline.sh', + }, + { + 'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19105/'], + 'filename': 'l_fortran-compiler_p_%(version)s.25394_offline.sh', + }, +] +checksums = [ + {'l_dpcpp-cpp-compiler_p_2023.0.0.25393_offline.sh': + '473eb019282c2735d65c6058f6890e60b79a5698ae18d2c1e4489fed8dd18a02'}, + {'l_fortran-compiler_p_2023.0.0.25394_offline.sh': + 'fd7525bf90646c8e43721e138f29c9c6f99e96dfe5648c13633f30ec64ac8b1b'}, +] + +local_gccver = '12.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.39', '', ('GCCcore', local_gccver)), +] + +moduleclass = 'compiler' diff --git a/easybuild/easyconfigs/i/intel/intel-2022.12.eb b/easybuild/easyconfigs/i/intel/intel-2022.12.eb new file mode 100644 index 00000000000..d93caf59b40 --- /dev/null +++ b/easybuild/easyconfigs/i/intel/intel-2022.12.eb @@ -0,0 +1,22 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2022.12' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2023.0.0' +local_gccver = '12.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.39', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', '2021.8.0', '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', SYSTEM), + ('imkl-FFTW', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb new file mode 100644 index 00000000000..1328e3eb2c7 --- /dev/null +++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb @@ -0,0 +1,36 @@ +easyblock = 'PythonPackage' + +name = 'iodata' +version = '1.0.0a2' + +homepage = 'https://github.com/theochem/iodata' +description = """Python library for reading, writing, and converting computational chemistry file formats and + generating input files.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +source_urls = ['https://github.com/theochem/iodata/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['c72ea17282d110ca3f85113f670bc9309ea68b4f86e1684b44778455622141bb'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +download_dep_fail = True +use_pip = True + +# inject correct version rather than relying on dynamically determined version +preinstallopts = r"""sed -i "s/version=VERSION/version='%(version)s'/g" setup.py && """ + +sanity_check_paths = { + 'files': ['bin/iodata-convert'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["iodata-convert --help"] + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/i/iomkl/iomkl-2021b.eb b/easybuild/easyconfigs/i/iomkl/iomkl-2021b.eb new file mode 100755 index 00000000000..3ebbaf3278b --- /dev/null +++ b/easybuild/easyconfigs/i/iomkl/iomkl-2021b.eb @@ -0,0 +1,18 @@ +easyblock = 'Toolchain' + +name = 'iomkl' +version = '2021b' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html' +description = "Compiler toolchain including Intel compilers, Open MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2021.4.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('OpenMPI', '4.1.1', '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', ('iompi', version)), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/i/iompi/iompi-2021b.eb b/easybuild/easyconfigs/i/iompi/iompi-2021b.eb new file mode 100755 index 00000000000..f2a3e584b44 --- /dev/null +++ b/easybuild/easyconfigs/i/iompi/iompi-2021b.eb @@ -0,0 +1,18 @@ +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild +easyblock = 'Toolchain' + +name = 'iompi' +version = '2021b' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html' +description = """Intel C/C++ and Fortran compilers, alongside Open MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2021.4.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('OpenMPI', '4.1.1', '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.11-linux-amd64.eb b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.11-linux-amd64.eb new file mode 100644 index 00000000000..02ff2d9db54 --- /dev/null +++ b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.11-linux-amd64.eb @@ -0,0 +1,25 @@ +easyblock = 'Binary' + +name = 'irodsfs' +version = '0.8.11' +versionsuffix = '-linux-amd64' + +homepage = 'https://github.com/cyverse/irodsfs' +description = """FUSE implementation of iRODS Client written in Golang.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/cyverse/irodsfs/releases/download/v%(version)s/'] +sources = ['%(namelower)s-v%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['4d93a5b6a64aa3c6bde25769fd6a7fd32c0a8ced4ffa6e87795f5926db0a78c9'] + +extract_sources = True + +sanity_check_paths = { + 'files': ['%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["%(namelower)s --help"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.12-linux-amd64.eb b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.12-linux-amd64.eb new file mode 100644 index 00000000000..fb7c54c2f53 --- /dev/null +++ b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.12-linux-amd64.eb @@ -0,0 +1,25 @@ +easyblock = 'Binary' + +name = 'irodsfs' +version = '0.8.12' +versionsuffix = '-linux-amd64' + +homepage = 'https://github.com/cyverse/irodsfs' +description = """FUSE implementation of iRODS Client written in Golang.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/cyverse/irodsfs/releases/download/v%(version)s/'] +sources = ['%(namelower)s-v%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['aa5382dc82cf9d002255d289348286a908b78e1246940ee605e92b4adf8586dd'] + +extract_sources = True + +sanity_check_paths = { + 'files': ['%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["%(namelower)s --help"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.9-linux-amd64.eb b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.9-linux-amd64.eb new file mode 100644 index 00000000000..503020560f8 --- /dev/null +++ b/easybuild/easyconfigs/i/irodsfs/irodsfs-0.8.9-linux-amd64.eb @@ -0,0 +1,25 @@ +easyblock = 'Binary' + +name = 'irodsfs' +version = '0.8.9' +versionsuffix = '-linux-amd64' + +homepage = 'https://github.com/cyverse/irodsfs' +description = """FUSE implementation of iRODS Client written in Golang.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/cyverse/irodsfs/releases/download/v%(version)s/'] +sources = ['%(namelower)s-v%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['47a5ee716b00e4c4c3da74d39bed189a160d86eff91aab4904e772dca62e004b'] + +extract_sources = True + +sanity_check_paths = { + 'files': ['%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["%(namelower)s --help"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/JAGS/JAGS-4.3.1-foss-2022a.eb b/easybuild/easyconfigs/j/JAGS/JAGS-4.3.1-foss-2022a.eb new file mode 100644 index 00000000000..b821886818f --- /dev/null +++ b/easybuild/easyconfigs/j/JAGS/JAGS-4.3.1-foss-2022a.eb @@ -0,0 +1,37 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel + +easyblock = 'ConfigureMake' + +name = 'JAGS' +version = '4.3.1' + +homepage = 'http://mcmc-jags.sourceforge.net/' +description = """JAGS is Just Another Gibbs Sampler. It is a program for analysis + of Bayesian hierarchical models using Markov Chain Monte Carlo (MCMC) simulation """ + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [ + ('https://sourceforge.net/projects/mcmc-%(namelower)s/files/%(name)s/%(version_major)s.x/Source/', 'download') +] +sources = [SOURCE_TAR_GZ] +checksums = ['f9258355b5e9eb13bd33c5fa720f0cbebacea7d0a4a42b71b0fb14501ee14229'] + +configopts = ' --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +sanity_check_paths = { + 'files': ['bin/jags', 'libexec/jags-terminal', 'lib/libjags.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = ["echo 'list modules' | jags"] + +modextrapaths = { + 'JAGS_INCLUDE': 'include/%(name)s', + 'JAGS_LIB': 'lib', +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.2.0.eb b/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.2.0.eb new file mode 100644 index 00000000000..0d6ce04a273 --- /dev/null +++ b/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.2.0.eb @@ -0,0 +1,40 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: GPLv3.0 +# +# Notes:: +## + +easyblock = 'ConfigureMake' + +name = 'Jellyfish' +version = '2.3.0' + +homepage = 'http://www.genome.umd.edu/jellyfish.html' +description = "Jellyfish is a tool for fast, memory-efficient counting of k-mers in DNA." + +toolchain = {'name': 'GCC', 'version': '11.2.0'} + +source_urls = ['https://github.com/gmarcais/Jellyfish/releases/download/v%(version)s'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['e195b7cf7ba42a90e5e112c0ed27894cd7ac864476dc5fb45ab169f5b930ea5a'] + +parallel = 1 + +# The tests for the Bloom filter are statistical tests and can randomly fail, +# they actually don't make a lot of sense +runtest = "check GTEST_FILTER=-'*Bloom*'" + +postinstallcmds = ["cp config.h %(installdir)s/include/%(namelower)s-%(version)s/%(namelower)s/"] + +sanity_check_paths = { + 'files': ['bin/jellyfish'], + 'dirs': [] +} + +modextrapaths = {'CPATH': 'include/%(namelower)s-%(version)s'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.3.0.eb b/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..7a8ca29098b --- /dev/null +++ b/easybuild/easyconfigs/j/Jellyfish/Jellyfish-2.3.0-GCC-11.3.0.eb @@ -0,0 +1,40 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: GPLv3.0 +# +# Notes:: +## + +easyblock = 'ConfigureMake' + +name = 'Jellyfish' +version = '2.3.0' + +homepage = 'http://www.genome.umd.edu/jellyfish.html' +description = "Jellyfish is a tool for fast, memory-efficient counting of k-mers in DNA." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/gmarcais/Jellyfish/releases/download/v%(version)s'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['e195b7cf7ba42a90e5e112c0ed27894cd7ac864476dc5fb45ab169f5b930ea5a'] + +parallel = 1 + +# The tests for the Bloom filter are statistical tests and can randomly fail, +# they actually don't make a lot of sense +runtest = "check GTEST_FILTER=-'*Bloom*'" + +postinstallcmds = ["cp config.h %(installdir)s/include/%(namelower)s-%(version)s/%(namelower)s/"] + +sanity_check_paths = { + 'files': ['bin/jellyfish'], + 'dirs': [] +} + +modextrapaths = {'CPATH': 'include/%(namelower)s-%(version)s'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.6.5-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.6.5-linux-x86_64.eb index 9488e9084d1..2d06511dc08 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.6.5-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.6.5-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.6.6-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.6.6-linux-x86_64.eb index 1ceea6444d5..aed8623dde7 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.6.6-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.6.6-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.6.7-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.6.7-linux-x86_64.eb index 65d335bfb8c..3101c0d69fb 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.6.7-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.6.7-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.7.0-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.7.0-linux-x86_64.eb index 55407f9c4f0..8d0d71e88c9 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.7.0-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.7.0-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.7.1-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.7.1-linux-x86_64.eb index 79469033db5..acf27d328de 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.7.1-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.7.1-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.7.2-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.7.2-linux-x86_64.eb index d77bb480f1b..6ba496e97b2 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.7.2-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.7.2-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.7.3-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.7.3-linux-x86_64.eb index 84b7a95dba2..9f61082c329 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.7.3-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.7.3-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.8.0-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.8.0-linux-x86_64.eb index 07b8c3a4138..149083b00cc 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.8.0-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.8.0-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.8.2-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.8.2-linux-x86_64.eb index dcca93e7871..152b7ec1d72 100644 --- a/easybuild/easyconfigs/j/Julia/Julia-1.8.2-linux-x86_64.eb +++ b/easybuild/easyconfigs/j/Julia/Julia-1.8.2-linux-x86_64.eb @@ -28,4 +28,19 @@ sanity_check_paths = { sanity_check_commands = ['julia --help'] +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/Julia/Julia-1.8.5-linux-x86_64.eb b/easybuild/easyconfigs/j/Julia/Julia-1.8.5-linux-x86_64.eb new file mode 100644 index 00000000000..f0b02f1ec3c --- /dev/null +++ b/easybuild/easyconfigs/j/Julia/Julia-1.8.5-linux-x86_64.eb @@ -0,0 +1,46 @@ +# This file is an EasyBuild reciPY as per https://easybuilders.github.io/easybuild/ +# Author: Pablo Escobar Lopez +# sciCORE - University of Basel +# SIB Swiss Institute of Bioinformatics +# Updated by: Dugan Witherick, University of Warwick +# Robert Mijakovic +# Wahid Mainassara + +easyblock = 'Tarball' + +name = 'Julia' +version = '1.8.5' +versionsuffix = '-linux-x86_64' + +homepage = 'https://julialang.org' +description = "Julia is a high-level, high-performance dynamic programming language for numerical computing" + +toolchain = SYSTEM + +source_urls = ['https://julialang-s3.julialang.org/bin/linux/x64/%(version_major_minor)s/'] +sources = ['%(namelower)s-%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['e71a24816e8fe9d5f4807664cbbb42738f5aa9fe05397d35c81d4c5d649b9d05'] + +sanity_check_paths = { + 'files': ['bin/julia', 'include/julia/julia.h', 'lib/libjulia.%s' % SHLIB_EXT], + 'dirs': ['bin', 'etc', 'include', 'lib', 'share'] +} + +sanity_check_commands = ['julia --help'] + +_depot_paths = ':'.join([ + # default shared directory in install dir + '%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/j/JupyterHub/JupyterHub-3.0.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/JupyterHub/JupyterHub-3.0.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..9f427a4cb20 --- /dev/null +++ b/easybuild/easyconfigs/j/JupyterHub/JupyterHub-3.0.0-GCCcore-11.3.0.eb @@ -0,0 +1,112 @@ +easyblock = 'PythonBundle' + +name = 'JupyterHub' +version = '3.0.0' + +homepage = 'https://jupyter.org' +description = """JupyterHub is a multiuser version of the Jupyter (IPython) notebook designed + for centralized deployments in companies, university classrooms and research labs.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = { + ('binutils', '2.38'), +} + +dependencies = [ + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('Mako', '1.2.0'), + ('configurable-http-proxy', '4.5.3'), + ('OpenSSL', '1.1', '', SYSTEM), + ('jupyter-server-proxy', '3.2.2') # This is optional, but commonly used together +] + +use_pip = True + +exts_list = [ + ('certipy', '0.1.3', { + 'checksums': ['695704b7716b033375c9a1324d0d30f27110a28895c40151a90ec07ff1032859'], + }), + ('pamela', '1.0.0', { + 'checksums': ['65c9389bef7d1bb0b168813b6be21964df32016923aac7515bdf05366acbab6c'], + }), + ('greenlet', '1.1.3.post0', { + 'checksums': ['f5e09dc5c6e1796969fd4b775ea1417d70e49a5df29aaa8e5d10675d9e11872c'], + }), + ('SQLAlchemy', '1.4.42', { + 'checksums': ['177e41914c476ed1e1b77fd05966ea88c094053e17a85303c4ce007f88eff363'], + }), + ('alembic', '1.8.1', { + 'checksums': ['cd0b5e45b14b706426b833f06369b9a6d5ee03f826ec3238723ce8caaf6e5ffa'], + }), + ('oauthlib', '3.2.1', { + 'checksums': ['1565237372795bf6ee3e5aba5e2a85bd5a65d0e2aa5c628b9a97b7d7a0da3721'], + }), + ('pyOpenSSL', '21.0.0', { + 'modulename': 'OpenSSL', + 'checksums': ['5e2d8c5e46d0d865ae933bef5230090bdaf5506281e9eec60fa250ee80600cb3'], + }), + ('python-json-logger', '2.0.4', { + 'modulename': 'pythonjsonlogger', + 'checksums': ['764d762175f99fcc4630bd4853b09632acb60a6224acb27ce08cd70f0b1b81bd'], + }), + ('ruamel.yaml', '0.17.21', { + 'checksums': ['8b7ce697a2f212752a35c1ac414471dc16c424c9573be4926b56ff3f5d23b7af'], + }), + ('ruamel.yaml.clib', '0.2.6', { + 'modulename': False, + 'checksums': ['4ff604ce439abb20794f05613c374759ce10e3595d1867764dd1ae675b85acbd'], + }), + ('jupyter-telemetry', '0.1.0', { + 'source_tmpl': 'jupyter_telemetry-%(version)s.tar.gz', + 'checksums': ['445c613ae3df70d255fe3de202f936bba8b77b4055c43207edf22468ac875314'], + }), + ('jupyterhub', version, { + 'checksums': ['05cdfebd800cf3e55566fb5b61110c5f64fed8ca3c56ef0142290baffbc7fb69'], + }), + ('batchspawner', '1.2.0', { + 'checksums': ['b1924bb4f3a3f527a1e312ecdaff3dbc5acfd91e6b13cf074a62cd74340a2e21'], + }), + ('jupyterhub-systemdspawner', '0.16', { + 'modulename': 'systemdspawner', + 'checksums': ['a7aeea1e8cb081a9c4de14475504199bbe249d93ea317da5c09d536b7b11b300'], + }), + ('jupyterhub-simplespawner', '0.1', { + 'modulename': 'simplespawner', + 'checksums': ['5fcc295b310dd7a99c0f00226be311121fd99b36a5d127e8685f3ffa29712d0d'], + }), + ('ldap3', '2.9.1', { + 'checksums': ['f3e7fc4718e3f09dda568b57100095e0ce58633bcabbed8667ce3f8fbaa4229f'], + }), + ('jupyterhub-ldapauthenticator', '1.3.2', { + 'modulename': 'ldapauthenticator', + 'checksums': ['758081bbdb28b26313bb18c9d8aa2b8fcdc9162e4d3ab196c626567e64f1ab8b'], + }), + ('PyJWT', '2.5.0', { + 'modulename': 'jwt', + 'checksums': ['e77ab89480905d86998442ac5788f35333fa85f65047a534adc38edf3c88fc3b'], + }), + ('jupyterhub-jwtauthenticator-v2', '2.0.3', { + 'modulename': 'jwtauthenticator', + 'checksums': ['b94b6dff8246250904c5ee511da3f062680eb657dabe766d75993cbe72747d41'], + }), + ('onetimepass', '1.0.1', { + 'checksums': ['a569dac076d6e3761cbc55e36952144a637ca1b075c6d509de1c1dbc5e7f6a27'], + }), + ('jupyterhub-nativeauthenticator', '1.1.0', { + 'modulename': 'nativeauthenticator', + 'checksums': ['190e760da620acea25246eb215ff671da7aee8a1603f9cbf3c359a404f009088'], + }), +] + +sanity_check_paths = { + 'files': ['bin/jupyterhub'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/jupyterhub'], +} + +sanity_pip_check = True + +sanity_check_commands = ['jupyterhub --help'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a-CUDA-11.7.0.eb new file mode 100755 index 00000000000..ef6d2138b86 --- /dev/null +++ b/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,116 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +# Updated by: Alex Domingo (Vrije Universiteit Brussel) +easyblock = 'PythonBundle' + +name = 'jax' +version = '0.4.4' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://pypi.python.org/pypi/jax' +description = """Composable transformations of Python+NumPy programs: +differentiate, vectorize, JIT to GPU/TPU, and more""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('Bazel', '5.1.1'), + ('pytest-xdist', '2.5.0'), + # git 2.x required to fetch repository 'io_bazel_rules_docker' + ('git', '2.36.0', '-nodocs'), + ('matplotlib', '3.5.2'), # required for tests/lobpcg_test.py +] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('cuDNN', '8.4.1.50', versionsuffix, SYSTEM), + ('NCCL', '2.12.12', versionsuffix), + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('flatbuffers-python', '2.0'), +] + +# downloading TensorFlow tarball to avoid that Bazel downloads it during the build +# note: this *must* be the exact same commit as used in WORKSPACE +local_tf_commit = '43e9d313548ded301fa54f25a4192d3bcb123330' +local_tf_dir = 'tensorflow-%s' % local_tf_commit +local_tf_builddir = '%(builddir)s/' + local_tf_dir + +# replace remote TensorFlow repository with the local one from EB +local_jax_prebuildopts = "sed -i -f jaxlib_local-tensorflow-repo.sed WORKSPACE && " +local_jax_prebuildopts += "sed -i 's|EB_TF_REPOPATH|%s|' WORKSPACE && " % local_tf_builddir + +use_pip = True + +default_easyblock = 'PythonPackage' +default_component_specs = { + 'sources': [SOURCE_TAR_GZ], + 'source_urls': [PYPI_SOURCE], + 'start_dir': '%(name)s-%(version)s', + 'use_pip': True, + 'sanity_pip_check': True, + 'download_dep_fail': True, +} + +components = [ + ('absl-py', '1.4.0', { + 'options': {'modulename': 'absl'}, + 'checksums': ['d2c244d01048ba476e7c080bd2c6df5e141d211de80223460d5b3b8a2a58433d'], + }), + ('jaxlib', '0.4.4', { + 'sources': [ + '%(name)s-v%(version)s.tar.gz', + { + 'download_filename': '%s.tar.gz' % local_tf_commit, + 'filename': 'tensorflow-%s.tar.gz' % local_tf_commit, + } + ], + 'source_urls': [ + 'https://github.com/google/jax/archive/', + 'https://github.com/tensorflow/tensorflow/archive/' + ], + 'patches': [ + ('jaxlib_local-tensorflow-repo.sed', '.'), + ('TensorFlow-2.7.0_cuda-noncanonical-include-paths.patch', '../' + local_tf_dir), + ], + 'checksums': [ + {'jaxlib-v0.4.4.tar.gz': '881f402c7983b56b185e182d5315dd64c9f5320be96213d0415996ece1826806'}, + {'tensorflow-43e9d313548ded301fa54f25a4192d3bcb123330.tar.gz': + '23aae276b2705bfbdaea3c472da24130598f13ac0439cfb7149befb781d97a8f'}, + {'jaxlib_local-tensorflow-repo.sed': 'abb5c3b97f4e317bce9f22ed3eeea3b9715365818d8b50720d937e2d41d5c4e5'}, + {'TensorFlow-2.7.0_cuda-noncanonical-include-paths.patch': + '0a759010c253d49755955cd5f028e75de4a4c447dcc8f5a0d9f47cce6881a9db'}, + ], + 'start_dir': 'jax-jaxlib-v%(version)s', + 'prebuildopts': local_jax_prebuildopts, + }), +] + +exts_list = [ + ('opt_einsum', '3.3.0', { + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('etils', '1.0.0', { + 'checksums': ['d10982f7702422bea8635d5284b8bed629f51919fc122ac1e1e4abf45ec8f785'], + }), + (name, version, { + 'patches': [ + 'jax-0.3.23_relax-testPoly5-tolerance.patch', + 'jax-0.4.4_cusparse.patch', + ], + 'runtest': "NVIDIA_TF32_OVERRIDE=0 CUDA_VISIBLE_DEVICES=0 XLA_PYTHON_CLIENT_ALLOCATOR=platform " + + "JAX_ENABLE_X64=true pytest -vv tests", + 'source_tmpl': '%(name)s-v%(version)s.tar.gz', + 'source_urls': ['https://github.com/google/jax/archive/'], + 'checksums': [ + {'jax-v0.4.4.tar.gz': '755eb9b12ab4880e78690f28fc7bd2b491be4e551d8b966e6974753c878dd2c0'}, + {'jax-0.3.23_relax-testPoly5-tolerance.patch': + 'be64bf36dde4884a97b6c8bb22c6b14ab5b24033cd40bfe7ce18363c55c30e87'}, + {'jax-0.4.4_cusparse.patch': '7414115533cce9f37c60850c09c69563a0ed6477c73f03c4132b9c2ae75ae60f'}, + ], + }), +] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a.eb b/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a.eb new file mode 100755 index 00000000000..4404537f35c --- /dev/null +++ b/easybuild/easyconfigs/j/jax/jax-0.4.4-foss-2022a.eb @@ -0,0 +1,107 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Denis Kristak +# Updated by: Alex Domingo (Vrije Universiteit Brussel) +easyblock = 'PythonBundle' + +name = 'jax' +version = '0.4.4' + +homepage = 'https://pypi.python.org/pypi/jax' +description = """Composable transformations of Python+NumPy programs: +differentiate, vectorize, JIT to GPU/TPU, and more""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('Bazel', '5.1.1'), + ('pytest-xdist', '2.5.0'), + # git 2.x required to fetch repository 'io_bazel_rules_docker' + ('git', '2.36.0', '-nodocs'), + ('matplotlib', '3.5.2'), # required for tests/lobpcg_test.py +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('flatbuffers-python', '2.0'), +] + +# downloading TensorFlow tarball to avoid that Bazel downloads it during the build +# note: this *must* be the exact same commit as used in WORKSPACE +local_tf_commit = '43e9d313548ded301fa54f25a4192d3bcb123330' +local_tf_dir = 'tensorflow-%s' % local_tf_commit +local_tf_builddir = '%(builddir)s/' + local_tf_dir + +# replace remote TensorFlow repository with the local one from EB +local_jax_prebuildopts = "sed -i -f jaxlib_local-tensorflow-repo.sed WORKSPACE && " +local_jax_prebuildopts += "sed -i 's|EB_TF_REPOPATH|%s|' WORKSPACE && " % local_tf_builddir + +use_pip = True + +default_easyblock = 'PythonPackage' +default_component_specs = { + 'sources': [SOURCE_TAR_GZ], + 'source_urls': [PYPI_SOURCE], + 'start_dir': '%(name)s-%(version)s', + 'use_pip': True, + 'sanity_pip_check': True, + 'download_dep_fail': True, +} + +components = [ + ('absl-py', '1.4.0', { + 'options': {'modulename': 'absl'}, + 'checksums': ['d2c244d01048ba476e7c080bd2c6df5e141d211de80223460d5b3b8a2a58433d'], + }), + ('jaxlib', '0.4.4', { + 'sources': [ + '%(name)s-v%(version)s.tar.gz', + { + 'download_filename': '%s.tar.gz' % local_tf_commit, + 'filename': 'tensorflow-%s.tar.gz' % local_tf_commit, + } + ], + 'source_urls': [ + 'https://github.com/google/jax/archive/', + 'https://github.com/tensorflow/tensorflow/archive/' + ], + 'patches': [ + ('jaxlib_local-tensorflow-repo.sed', '.'), + ('TensorFlow-2.7.0_cuda-noncanonical-include-paths.patch', '../' + local_tf_dir), + ], + 'checksums': [ + {'jaxlib-v0.4.4.tar.gz': '881f402c7983b56b185e182d5315dd64c9f5320be96213d0415996ece1826806'}, + {'tensorflow-43e9d313548ded301fa54f25a4192d3bcb123330.tar.gz': + '23aae276b2705bfbdaea3c472da24130598f13ac0439cfb7149befb781d97a8f'}, + {'jaxlib_local-tensorflow-repo.sed': 'abb5c3b97f4e317bce9f22ed3eeea3b9715365818d8b50720d937e2d41d5c4e5'}, + {'TensorFlow-2.7.0_cuda-noncanonical-include-paths.patch': + '0a759010c253d49755955cd5f028e75de4a4c447dcc8f5a0d9f47cce6881a9db'}, + ], + 'start_dir': 'jax-jaxlib-v%(version)s', + 'prebuildopts': local_jax_prebuildopts, + }), +] + +exts_list = [ + ('opt_einsum', '3.3.0', { + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('etils', '1.0.0', { + 'checksums': ['d10982f7702422bea8635d5284b8bed629f51919fc122ac1e1e4abf45ec8f785'], + }), + (name, version, { + 'patches': ['jax-0.3.23_relax-testPoly5-tolerance.patch'], + 'runtest': "pytest -n %(parallel)s tests", + 'source_tmpl': '%(name)s-v%(version)s.tar.gz', + 'source_urls': ['https://github.com/google/jax/archive/'], + 'checksums': [ + {'jax-v0.4.4.tar.gz': '755eb9b12ab4880e78690f28fc7bd2b491be4e551d8b966e6974753c878dd2c0'}, + {'jax-0.3.23_relax-testPoly5-tolerance.patch': + 'be64bf36dde4884a97b6c8bb22c6b14ab5b24033cd40bfe7ce18363c55c30e87'}, + ], + }), +] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jax/jax-0.4.4_cusparse.patch b/easybuild/easyconfigs/j/jax/jax-0.4.4_cusparse.patch new file mode 100755 index 00000000000..ab9a4479fe3 --- /dev/null +++ b/easybuild/easyconfigs/j/jax/jax-0.4.4_cusparse.patch @@ -0,0 +1,39 @@ +Skip tests: + ** On entry to cusparseSpMM_bufferSize(): matrix B and C must be in column-major order + cuSparseTest.test_coo_matmat1 + cuSparseTest.test_coo_matmat3 + cuSparseTest.test_coo_matmat5 + test_coo_sorted_indices_gpu_lowerings + ** On entry to cusparseSpMM_bufferSize(): opA != CUSPARSE_OPERATION_NON_TRANSPOSE is not supported with CUSPARSE_SPMM_COO_ALG2 + cuSparseTest.test_coo_matmat6 + cuSparseTest.test_coo_matmat7 + ** On entry to cusparseSpMM_bufferSize(): CUSPARSE_SPMM_COO_ALG2 does not support 64-bit indices + test_coo_matmat_layout +Patch by Simon Branford (University of Birmingham) +--- tests/sparse_test.py.orig 2023-02-23 08:59:00.381238000 +0000 ++++ tests/sparse_test.py 2023-02-23 10:39:59.054404886 +0000 +@@ -445,6 +445,8 @@ + with self.gpu_matmul_dtype_warning_context(dtype): + self.assertAllClose(op(M) @ v, jit(matvec)(*args), rtol=MATMUL_TOL) + ++ @unittest.skip("""1, 3, 5: On entry to cusparseSpMM_bufferSize(): matrix B and C must be in column-major order; ++6, 7: On entry to cusparseSpMM_bufferSize(): opA != CUSPARSE_OPERATION_NON_TRANSPOSE is not supported with CUSPARSE_SPMM_COO_ALG2""") + @jtu.sample_product( + shape=[(5, 8), (8, 5), (5, 5), (8, 8)], + dtype=all_dtypes, +@@ -465,6 +467,7 @@ + with self.gpu_matmul_dtype_warning_context(dtype): + self.assertAllClose(op(M) @ B, jit(matmat)(*args), rtol=MATMUL_TOL) + ++ @unittest.skip("On entry to cusparseSpMM_bufferSize(): CUSPARSE_SPMM_COO_ALG2 does not support 64-bit indices") + def test_coo_matmat_layout(self): + # Regression test for https://github.com/google/jax/issues/7533 + d = jnp.array([1.0, 2.0, 3.0, 4.0]) +@@ -494,6 +497,7 @@ + + @unittest.skipIf(not GPU_LOWERING_ENABLED, "test requires cusparse/hipsparse") + @unittest.skipIf(jtu.device_under_test() != "gpu", "test requires GPU") ++ @unittest.skip("On entry to cusparseSpMM_bufferSize(): matrix B and C must be in column-major order") + def test_coo_sorted_indices_gpu_lowerings(self): + dtype = jnp.float32 + diff --git a/easybuild/easyconfigs/j/jemalloc/jemalloc-5.2.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jemalloc/jemalloc-5.2.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..8d87581a842 --- /dev/null +++ b/easybuild/easyconfigs/j/jemalloc/jemalloc-5.2.1-GCCcore-11.3.0.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' + +name = 'jemalloc' +version = '5.2.1' + +homepage = 'http://jemalloc.net' +description = """jemalloc is a general purpose malloc(3) implementation that emphasizes fragmentation avoidance and + scalable concurrency support.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/jemalloc/jemalloc/archive'] +sources = ['%(version)s.tar.gz'] +checksums = ['ed51b0b37098af4ca6ed31c22324635263f8ad6471889e0592a9c0dba9136aea'] + +builddependencies = [ + ('Autotools', '20220317'), + ('binutils', '2.38'), +] + +# From version 5.2.1 (or maybe earlier) it does no longer build, +# nor try to install, documentation if xsltproc is missing. +# So we can use normal installation. +preconfigopts = "./autogen.sh && " +configopts = "--with-version=%(version)s-0-g0000 " # build with version info + +sanity_check_paths = { + 'files': ['bin/jeprof', 'lib/libjemalloc.a', 'lib/libjemalloc_pic.a', 'lib/libjemalloc.%s' % SHLIB_EXT, + 'include/jemalloc/jemalloc.h'], + 'dirs': [], +} + +# jemalloc can be used via $LD_PRELOAD, but we don't enable this by +# default, you need to opt-in to it +# modextrapaths = {'LD_PRELOAD': ['lib/libjemalloc.%s' % SHLIB_EXT]} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/j/jhbuild/jhbuild-3.15.92-GCCcore-4.9.3.eb b/easybuild/easyconfigs/j/jhbuild/jhbuild-3.15.92-GCCcore-4.9.3.eb index 401fa1f345d..39190893ab0 100644 --- a/easybuild/easyconfigs/j/jhbuild/jhbuild-3.15.92-GCCcore-4.9.3.eb +++ b/easybuild/easyconfigs/j/jhbuild/jhbuild-3.15.92-GCCcore-4.9.3.eb @@ -39,7 +39,7 @@ skipsteps = ['configure'] prebuildopts = './autogen.sh --prefix=%(installdir)s &&' # Make sure there are no "not found" in the sanitycheck output -sanity_check_commands = [('! jhbuild', 'sanitycheck| grep not\ found')] +sanity_check_commands = [('! jhbuild', r'sanitycheck| grep not\ found')] sanity_check_paths = { 'files': ['bin/jhbuild'], diff --git a/easybuild/easyconfigs/j/json-c/json-c-0.16-GCCcore-12.2.0.eb b/easybuild/easyconfigs/j/json-c/json-c-0.16-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..82ffdd9d1ab --- /dev/null +++ b/easybuild/easyconfigs/j/json-c/json-c-0.16-GCCcore-12.2.0.eb @@ -0,0 +1,32 @@ +easyblock = 'CMakeMake' + +name = 'json-c' +version = '0.16' +local_suff = '-20220414' + +homepage = 'https://github.com/json-c/json-c' +description = """JSON-C implements a reference counting object model that allows you to easily construct JSON objects + in C, output them as JSON formatted strings and parse JSON formatted strings back into the C representation of JSON +objects.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/json-c/json-c/archive/'] +sources = ['json-c-%%(version)s%s.tar.gz' % local_suff] +checksums = ['3ecaeedffd99a60b1262819f9e60d7d983844073abc74e495cb822b251904185'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +# disable using Valgrind during the tests to avoid failures caused by using an OS Valgrind +pretestopts = 'USE_VALGRIND=0 ' +runtest = 'test' + +sanity_check_paths = { + 'files': ['lib/libjson-c.a', 'lib/libjson-c.%s' % SHLIB_EXT, 'lib/pkgconfig/json-c.pc'], + 'dirs': ['include/json-c'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/j/jupyter-contrib-nbextensions/jupyter-contrib-nbextensions-0.7.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyter-contrib-nbextensions/jupyter-contrib-nbextensions-0.7.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..83241cc32e2 --- /dev/null +++ b/easybuild/easyconfigs/j/jupyter-contrib-nbextensions/jupyter-contrib-nbextensions-0.7.0-GCCcore-11.3.0.eb @@ -0,0 +1,46 @@ +easyblock = "PythonBundle" + +name = 'jupyter-contrib-nbextensions' +version = '0.7.0' + +homepage = 'https://github.com/ipython-contrib/jupyter_contrib_nbextensions' +description = 'A collection of various notebook extensions for Jupyter' + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), + ('nodejs', '16.15.1'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('PyYAML', '6.0'), +] + +use_pip = True + +exts_list = [ + ('jupyter_contrib_core', '0.4.2', { + 'checksums': ['1887212f3ca9d4487d624c0705c20dfdf03d5a0b9ea2557d3aaeeb4c38bdcabb'], + }), + ('jupyter_highlight_selected_word', '0.2.0', { + 'checksums': ['9fa740424859a807950ca08d2bfd28a35154cd32dd6d50ac4e0950022adc0e7b'], + }), + ('jupyter_nbextensions_configurator', '0.6.1', { + 'checksums': ['4b9e1270ccc1f8e0a421efb8979a737f586813023a4855b9453f61c3ca599b82'], + }), + ('jupyter_contrib_nbextensions', version, { + 'checksums': ['06e33f005885eb92f89cbe82711e921278201298d08ab0d886d1ba09e8c3e9ca'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/jupyter-contrib', 'bin/jupyter-contrib-nbextension', 'bin/jupyter-nbextensions_configurator'], + 'dirs': ['lib64/python%(pyshortver)s/site-packages'] +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jupyter-matlab-proxy/jupyter-matlab-proxy-0.5.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyter-matlab-proxy/jupyter-matlab-proxy-0.5.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..9c9d20a4914 --- /dev/null +++ b/easybuild/easyconfigs/j/jupyter-matlab-proxy/jupyter-matlab-proxy-0.5.0-GCCcore-11.3.0.eb @@ -0,0 +1,49 @@ +easyblock = "PythonBundle" + +name = 'jupyter-matlab-proxy' +version = '0.5.0' + +homepage = 'https://github.com/mathworks/jupyter-matlab-proxy' +description = 'MATLAB Integration for Jupyter' + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), + ('nodejs', '16.15.1'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('JupyterLab', '3.5.0'), + ('jupyter-server-proxy', '3.2.2'), + ('jupyter-contrib-nbextensions', '0.7.0'), + ('matlab-proxy', '0.5.4'), +] + +use_pip = True + +exts_list = [ + ('jupyter_matlab_proxy', version, { + 'sources': ['%(name)s-%(version)s-py3-none-any.whl'], + 'checksums': ['50425827b1ac157c8aa52fa44435ad33013520605699033bb2a1d97441b6a22b'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages', 'share/jupyter'], +} + +sanity_check_commands = [ + "python -c 'import jupyter_matlab_proxy'", + "python -c 'import jupyter_matlab_kernel'", +] + +modextrapaths = { + 'JUPYTER_PATH': 'share/jupyter', +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/j/jupyter-resource-usage/jupyter-resource-usage-0.6.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyter-resource-usage/jupyter-resource-usage-0.6.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..3de71514e8c --- /dev/null +++ b/easybuild/easyconfigs/j/jupyter-resource-usage/jupyter-resource-usage-0.6.3-GCCcore-11.3.0.eb @@ -0,0 +1,43 @@ +easyblock = 'PythonBundle' + +name = 'jupyter-resource-usage' +version = '0.6.3' + +homepage = 'https://github.com/jupyter-server/jupyter-resource-usage' +description = """Jupyter Notebook Extension for monitoring your own Resource Usage (memory and/or CPU)""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('jupyter-server', '1.21.0'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'checksums': ['230faa15c19a8aa0456028c327c9c00759d2ef5713096ee3a0eb82c85be8d9c2'], + }), +] + +# Add the notebook extension to the search path for jupyter notebooks +modextrapaths = { + 'JUPYTER_PATH': 'share/jupyter/', +} + +sanity_check_paths = { + 'dirs': [ + 'lib/python%(pyshortver)s/site-packages/jupyter_resource_usage', + ], + 'files': [], +} + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jupyter-server-proxy/jupyter-server-proxy-3.2.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyter-server-proxy/jupyter-server-proxy-3.2.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..883460432b6 --- /dev/null +++ b/easybuild/easyconfigs/j/jupyter-server-proxy/jupyter-server-proxy-3.2.2-GCCcore-11.3.0.eb @@ -0,0 +1,46 @@ +easyblock = 'PythonBundle' + +name = 'jupyter-server-proxy' +version = '3.2.2' + +homepage = 'https://github.com/jupyterhub/jupyter-server-proxy' +description = """Jupyter Server Proxy lets you run arbitrary external processes +(such as RStudio, Shiny Server, Syncthing, PostgreSQL, Code Server, etc) +alongside your notebook server and provide authenticated web access to them +using a path like /rstudio next to others like /lab. Alongside the python +package that provides the main functionality, the JupyterLab extension +(@jupyterlab/server-proxy) provides buttons in the JupyterLab launcher window +to get to RStudio for example.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('jupyter-server', '1.21.0'), + ('OpenSSL', '1.1', '', SYSTEM), + ('aiohttp', '3.8.3'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + ('simpervisor', '0.4', { + 'checksums': ['cec79e13cdbd6edb04a5c98c1ff8d4bd9713e706c069226909a1ef0e89d393c5'], + }), + (name, version, { + 'checksums': ['54690ea9467035d187c930c599e76065017baf16e118e6eebae0d3a008c4d946'], + }), +] + +modextrapaths = { + 'JUPYTER_PATH': 'share/jupyter', + 'JUPYTER_CONFIG_PATH': 'etc/jupyter', +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jupyterlab-lmod/jupyterlab-lmod-1.0.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyterlab-lmod/jupyterlab-lmod-1.0.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..b52bbae206b --- /dev/null +++ b/easybuild/easyconfigs/j/jupyterlab-lmod/jupyterlab-lmod-1.0.2-GCCcore-11.3.0.eb @@ -0,0 +1,54 @@ +easyblock = 'Binary' + +name = 'jupyterlab-lmod' +version = '1.0.2' + +homepage = 'https://github.com/cmd-ntrf/jupyter-lmod' +description = """ JupyterLab extension that allows user to interact with environment modules +before launching kernels. The extension use Lmod's Python interface to accomplish +module related task like loading, unloading, saving collection, etc.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://registry.npmjs.org/jupyterlab-lmod/-'] +sources = [SOURCE_TGZ] +checksums = ['f6db445f14741ef342f3dbc857afea1ea347893adb6bdbef9027c42522cfbf7a'] + +builddependencies = [ + ('binutils', '2.38'), + ('nodejs', '16.15.1'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('JupyterLab', '3.5.0'), + ('jupyterlmod', '3.0.0'), +] + +# WARNING: this module of jupyterlab-lmod will replace the JupyterLab App directory (JUPYTERLAB_DIR) +# current version of jupyterlab-lmod can only be installed as source extension in JUPYTERLAB_DIR +# this is not an issue with the default installation of JupyterLab in EB as it has no apps/extensions +_jupyterlab_dir = '%(installdir)s/share/jupyter/lab' + +install_cmd = "mkdir -p %s && " % _jupyterlab_dir +install_cmd += "JUPYTERLAB_DIR=%s " % _jupyterlab_dir +install_cmd += "jupyter labextension install %s" % SOURCE_TGZ + +sanity_check_commands = [ + "jupyter labextension check %(name)s", +] + +sanity_check_paths = { + 'files': [], + 'dirs': ["%s/%s" % (_jupyterlab_dir, x) for x in ['extensions', 'schemas', 'staging', 'static', 'themes']], +} + +modextrapaths = { + 'JUPYTER_PATH': 'share/jupyter', + 'JUPYTER_CONFIG_PATH': 'etc/jupyter', +} +modextravars = { + 'JUPYTERLAB_DIR': _jupyterlab_dir, +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/j/jupyterlmod/jupyterlmod-3.0.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/j/jupyterlmod/jupyterlmod-3.0.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..85768e925c3 --- /dev/null +++ b/easybuild/easyconfigs/j/jupyterlmod/jupyterlmod-3.0.0-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +easyblock = 'PythonBundle' + +name = 'jupyterlmod' +version = '3.0.0' + +# This easyconfig only installs the notebook extension of Jupyter Lmod +# not the extension for Jupyter Lab + +homepage = 'https://github.com/cmd-ntrf/jupyter-lmod' +description = """Jupyter interactive notebook server extension that allows user to interact with +environment modules before launching kernels. The extension use Lmod's Python +interface to accomplish module related task like loading, unloading, saving +collection, etc.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('IPython', '8.5.0'), + ('jupyter-server', '1.21.0'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + (name, version, { + 'checksums': ['da769078650766b1fca6ef1e673d15ddd6ce7428001e05cc364cba246a77c3fe'], + }), +] + +modextrapaths = { + 'JUPYTER_PATH': 'share/jupyter', + 'JUPYTER_CONFIG_PATH': 'etc/jupyter', +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/k/KMCP/KMCP-0.9.1.eb b/easybuild/easyconfigs/k/KMCP/KMCP-0.9.1.eb new file mode 100644 index 00000000000..9afb54946de --- /dev/null +++ b/easybuild/easyconfigs/k/KMCP/KMCP-0.9.1.eb @@ -0,0 +1,24 @@ +easyblock = 'GoPackage' + +name = 'KMCP' +version = '0.9.1' + +homepage = 'https://bioinf.shenwei.me/kmcp' + +description = """ +KMCP: accurate metagenomic profiling of both prokaryotic and viral populations +by pseudo-mapping +""" + +toolchain = SYSTEM + +github_account = 'shenwei356' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['e75012e82d0abf89971e4afbdf783829fd289da1c703dcee6a936ea9f4f1cf0a'] + +builddependencies = [('Go', '1.18.3')] + +installopts = './kmcp' + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/k/KaHIP/KaHIP-3.14-gompi-2022b.eb b/easybuild/easyconfigs/k/KaHIP/KaHIP-3.14-gompi-2022b.eb new file mode 100644 index 00000000000..719fd73c34d --- /dev/null +++ b/easybuild/easyconfigs/k/KaHIP/KaHIP-3.14-gompi-2022b.eb @@ -0,0 +1,28 @@ +easyblock = 'CMakeMake' + +name = 'KaHIP' +version = '3.14' + +homepage = 'https://kahip.github.io/' +description = """The graph partitioning framework KaHIP -- Karlsruhe High Quality Partitioning.""" + +toolchain = {'name': 'gompi', 'version': '2022b'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/KaHIP/KaHIP/archive/refs/tags'] +sources = ['v%(version)s.tar.gz'] +checksums = ['9da04f3b0ea53b50eae670d6014ff54c0df2cb40f6679b2f6a96840c1217f242'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +sanity_check_paths = { + 'files': ["lib/libkahip_static.a", "lib/libkahip.%s" % SHLIB_EXT] + + ["lib/libparhip_interface_static.a", "lib/libparhip_interface.%s" % SHLIB_EXT] + + ["include/%s" % x for x in ["kaHIP_interface.h", "parhip_interface.h"]], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/k/Kaleido/Kaleido-0.2.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/k/Kaleido/Kaleido-0.2.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..ecbb94f8b36 --- /dev/null +++ b/easybuild/easyconfigs/k/Kaleido/Kaleido-0.2.1-GCCcore-11.3.0.eb @@ -0,0 +1,25 @@ +easyblock = 'PythonPackage' + +name = 'Kaleido' +version = '0.2.1' + +homepage = 'https://github.com/plotly/Kaleido' +description = "Fast static image export for web-based visualization libraries with zero dependencies" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = ['kaleido-%(version)s-py2.py3-none-manylinux1_%(arch)s.whl'] +checksums = ['aa21cf1bf1c78f8fa50a9f7d45e1003c387bd3d6fe0a767cfbbf344b95bdc3a8'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True +use_pip = True + +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-411-GCC-10.2.0.eb b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-411-GCC-10.2.0.eb index f9110e0bf89..49423ef5929 100644 --- a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-411-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-411-GCC-10.2.0.eb @@ -23,6 +23,7 @@ dependencies = [ ('util-linux', '2.36'), ] +prebuildopts = 'sed -i "s/rsync -a /cp /" %(builddir)s/userApps/kent/src/parasol/makefile && ' buildopts = 'CC="$CC" COPT="$CFLAGS -fcommon" PNGLIB="-L$EBROOTLIBPNG/lib -lpng" ZLIB="-L$EBROOTZLIB/lib -lz" ' buildopts += 'MYSQLLIBS="-L$EBROOTMARIADB/lib -lmariadb -lstdc++" ' diff --git a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-418-GCC-10.3.0.eb b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-418-GCC-10.3.0.eb index 23a32baffb9..7f53d9e0856 100644 --- a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-418-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-418-GCC-10.3.0.eb @@ -24,6 +24,7 @@ dependencies = [ ('OpenSSL', '1.1', '', SYSTEM), ] +prebuildopts = 'sed -i "s/rsync -a /cp /" %(builddir)s/userApps/kent/src/parasol/makefile && ' buildopts = 'CC="$CC" COPT="$CFLAGS -fcommon" PNGLIB="-L$EBROOTLIBPNG/lib -lpng" ZLIB="-L$EBROOTZLIB/lib -lz" ' buildopts += 'MYSQLLIBS="-L$EBROOTMARIADB/lib -lmariadb -lstdc++" ' diff --git a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-422-GCC-11.2.0.eb b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-422-GCC-11.2.0.eb index 866d7dadb81..a971d0c1684 100644 --- a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-422-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-422-GCC-11.2.0.eb @@ -27,6 +27,7 @@ dependencies = [ ('freetype', '2.11.0'), ] +prebuildopts = 'sed -i "s/rsync -a /cp /" %(builddir)s/userApps/kent/src/parasol/makefile && ' buildopts = 'CC="$CC" COPT="$CFLAGS -fcommon" PNGLIB="-L$EBROOTLIBPNG/lib -lpng" ZLIB="-L$EBROOTZLIB/lib -lz" ' buildopts += 'SSL_DIR="$EBROOTOPENSSL" SSLDIR="$EBROOTOPENSSL" MYSQLLIBS="-L$EBROOTMARIADB/lib -lmariadb -lstdc++" ' diff --git a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442-GCC-11.3.0.eb b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442-GCC-11.3.0.eb new file mode 100644 index 00000000000..9f19803cbeb --- /dev/null +++ b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442-GCC-11.3.0.eb @@ -0,0 +1,46 @@ +easyblock = 'MakeCp' + +name = 'Kent_tools' +version = '442' + +homepage = 'https://genome.cse.ucsc.edu/' +description = """Kent utilities: collection of tools used by the UCSC genome browser.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +source_urls = [ + 'https://hgdownload.cse.ucsc.edu/admin/exe/', + 'https://hgdownload.cse.ucsc.edu/admin/exe/userApps.archive/', +] +sources = ['userApps.v%(version)s.src.tgz'] +patches = ['%(name)s-442_openssl.patch'] +checksums = [ + {'userApps.v442.src.tgz': 'c54711b4a4c35de3c8c3094ed21b95a8b330e4132e19ef4c21020b24406d910c'}, + {'Kent_tools-442_openssl.patch': '219ff93006553098c21d5ff05248163c952a5086e2547b2b29f88a2d1a0a2e53'}, +] + +dependencies = [ + ('MariaDB', '10.9.3'), + ('libpng', '1.6.37'), + ('zlib', '1.2.12'), + ('util-linux', '2.38'), + ('OpenSSL', '1.1', '', SYSTEM), + ('freetype', '2.12.1'), +] + +prebuildopts = 'sed -i "s/rsync -a /cp -a /" %(builddir)s/userApps/kent/src/parasol/makefile && ' + +buildopts = 'CC="$CC" COPT="$CFLAGS -fcommon" PNGLIB="-L$EBROOTLIBPNG/lib -lpng" ZLIB="-L$EBROOTZLIB/lib -lz" ' +buildopts += 'SSL_DIR="$EBROOTOPENSSL" SSLDIR="$EBROOTOPENSSL" MYSQLLIBS="-L$EBROOTMARIADB/lib -lmariadb -lstdc++" ' + +local_binaries = ['blat', 'bedPartition', 'getRna', 'liftOver', 'mafGene', 'splitFile', 'twoBitToFa'] + +files_to_copy = [(['bin/*'], 'bin'), 'licenseBlat.txt', 'licenseUcscGenomeBrowser.txt'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_binaries], + 'dirs': [], +} + +sanity_check_commands = ["%s 2>&1 | grep '^usage:'" % x for x in local_binaries] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442_openssl.patch b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442_openssl.patch new file mode 100644 index 00000000000..7d41735813c --- /dev/null +++ b/easybuild/easyconfigs/k/Kent_tools/Kent_tools-442_openssl.patch @@ -0,0 +1,60 @@ +Patch to ensure SSL will be picked up by EasyBuild and not the OS. Important for older OpenSSL versions +original Author: J. Sassmannshausen / GSTT +updated for v442 by Samuel Moors (Vrije Universiteit Brussel) +diff -ur userApps.orig/kent/src/inc/common.mk userApps/kent/src/inc/common.mk +--- userApps.orig/kent/src/inc/common.mk 2023-01-18 01:19:26.000000000 +0100 ++++ userApps/kent/src/inc/common.mk 2023-02-01 14:06:02.404382429 +0100 +@@ -133,7 +133,7 @@ + ifneq (${SSL_DIR}, "/usr/include/openssl") + ifneq ($(UNAME_S),Darwin) + ifneq ($(wildcard ${SSL_DIR}),) +- L+=-L${SSL_DIR}/lib ++ L+=-L${SSL_DIR}/lib -lssl -lcrypto + endif + endif + HG_INC+=-I${SSL_DIR}/include +@@ -142,44 +142,6 @@ + ifeq (${IS_HGWDEV},yes) + L+=/hive/groups/browser/freetype/freetype-2.10.0/objs/.libs/libfreetype.a -lbz2 + L+=/usr/lib64/libssl.a /usr/lib64/libcrypto.a -lkrb5 -lk5crypto -ldl +-else +- ifeq (${CONDA_BUILD},1) +- L+=${PREFIX}/lib/libssl.a ${PREFIX}/lib/libcrypto.a -ldl +- else +- ifneq ($(wildcard /opt/homebrew/Cellar/openssl@3/3.0.7/lib/libssl.a),) +- L+=/opt/homebrew/Cellar/openssl@3/3.0.7/lib/libssl.a +- else +- ifneq ($(wildcard /opt/local/lib/libssl.a),) +- L+=/opt/local/lib/libssl.a +- else +- ifneq ($(wildcard /usr/lib/x86_64-linux-gnu/libssl.a),) +- L+=/usr/lib/x86_64-linux-gnu/libssl.a +- else +- ifneq ($(wildcard /usr/local/opt/openssl/lib/libssl.a),) +- L+=/usr/local/opt/openssl/lib/libssl.a +- else +- L+=-lssl +- endif +- endif +- endif +- endif +- ifneq ($(wildcard /opt/homebrew/Cellar/openssl@3/3.0.7/lib/libcrypto.a),) +- L+=/opt/homebrew/Cellar/openssl@3/3.0.7/lib/libcrypto.a +- else +- ifneq ($(wildcard /opt/local/lib/libcrypto.a),) +- L+=/opt/local/lib/libcrypto.a +- else +- ifneq ($(wildcard /usr/local/opt/openssl/lib/libcrypto.a),) +- L+=/usr/local/opt/openssl/lib/libcrypto.a +- else +- L+=-lcrypto +- endif +- endif +- endif +- ifneq ($(wildcard /opt/homebrew/Cellar/zstd/1.5.2/lib/libzstd.a),) +- L+=/opt/homebrew/Cellar/zstd/1.5.2/lib/libzstd.a +- endif +- endif + endif + + # autodetect where libm is installed diff --git a/easybuild/easyconfigs/k/Kraken/Kraken-1.1.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/k/Kraken/Kraken-1.1.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..49027ca7778 --- /dev/null +++ b/easybuild/easyconfigs/k/Kraken/Kraken-1.1.1-GCCcore-11.3.0.eb @@ -0,0 +1,50 @@ +easyblock = 'PackedBinary' + +name = 'Kraken' +version = '1.1.1' + +homepage = 'https://ccb.jhu.edu/software/%(namelower)s/' +description = """Kraken is a system for assigning taxonomic labels to short DNA sequences, + usually obtained through metagenomic studies. Previous attempts by other + bioinformatics software to accomplish this task have often used sequence + alignment or machine learning techniques that were quite slow, leading to + the development of less sensitive but much faster abundance estimation + programs. Kraken aims to achieve high sensitivity and high speed by + utilizing exact alignments of k-mers and a novel classification algorithm.""" + +# Part is compiled with CXX, the rest is in Perl +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'openmp': True} + +github_account = 'DerrickWood' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +patches = ['%(name)s-1.1_CXX-CXXFLAGS.patch'] +checksums = [ + '73e48f40418f92b8cf036ca1da727ca3941da9b78d4c285b81ba3267326ac4ee', # v1.1.1.tar.gz + '84c017d6a80ccaac1e23561c83cac90bcc3d62baa8d31657a7dafbc2c3f29726', # Kraken-1.1.1_CXX-CXXFLAGS.patch +] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Perl', '5.34.1'), + ('wget', '1.21.3'), +] + +install_cmd = 'cd %(builddir)s/%(namelower)s-%(version)s && ' +install_cmd += './install_%(namelower)s.sh %(installdir)s' + +sanity_check_paths = { + 'files': ['add_to_library.sh', 'build_kraken_db.sh', 'check_for_jellyfish.sh', 'classify', 'clean_db.sh', + 'cp_into_tempfile.pl', 'db_shrink', 'db_sort', 'download_genomic_library.sh', + 'download_taxonomy.sh', 'kraken', 'kraken-build', 'kraken-filter', 'krakenlib.pm', + 'kraken-mpa-report', 'kraken-report', 'kraken-translate', 'make_seqid_to_taxid_map', + 'read_merger.pl', 'report_gi_numbers.pl', 'set_lcas', 'shrink_db.sh', + 'standard_installation.sh', 'upgrade_db.sh', 'verify_gi_numbers.pl'], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0-gompi-2022a.eb b/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0-gompi-2022a.eb new file mode 100644 index 00000000000..18ebd60e3a9 --- /dev/null +++ b/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0-gompi-2022a.eb @@ -0,0 +1,50 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'CMakeMake' + +name = 'kallisto' +version = '0.48.0' + +homepage = 'https://pachterlab.github.io/kallisto/' +description = """kallisto is a program for quantifying abundances of transcripts from RNA-Seq data, or more generally + of target sequences using high-throughput sequencing reads.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'pic': True, 'usempi': True} + +github_account = 'pachterlab' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +patches = ['kallisto-%(version)s_use-external-htslib.patch'] +checksums = [ + {'v0.48.0.tar.gz': '1797ac4d1f0771e3f1f25dd7972bded735fcb43f853cf52184d3d9353a6269b0'}, + {'kallisto-0.48.0_use-external-htslib.patch': 'fa9a96c7f8731006b6c87e1397429a292ebb3aa3e5d3db4fc9520d8c8a13f920'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + ('CMake', '3.23.1'), + ('zlib', '1.2.12'), +] + +dependencies = [ + ('HDF5', '1.12.2'), + ('HTSlib', '1.15.1'), +] + +parallel = 1 + +configopts = '-DUSE_HDF5=ON' + +sanity_check_paths = { + 'files': ['bin/%(name)s'], + 'dirs': [], +} + +sanity_check_commands = [ + "kallisto version", + "cd %(builddir)s/%(name)s-%(version)s/test && kallisto index -i ts.idx transcripts.fasta.gz", + "cd %(builddir)s/%(name)s-%(version)s/test && kallisto quant -i ts.idx -o out -b 100 reads_{1,2}.fastq.gz", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0_use-external-htslib.patch b/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0_use-external-htslib.patch new file mode 100644 index 00000000000..87a4f6a0e31 --- /dev/null +++ b/easybuild/easyconfigs/k/kallisto/kallisto-0.48.0_use-external-htslib.patch @@ -0,0 +1,74 @@ +Use external HTSlib from EasyBuild environment +author: Alex Domingo (Vrije Univeristeit Brussel) +--- CMakeLists.txt.orig 2023-02-21 14:15:06.928502000 +0100 ++++ CMakeLists.txt 2023-02-21 14:20:48.902166000 +0100 +@@ -41,22 +41,6 @@ + message("shared build") + ENDIF(LINK MATCHES static) + +- +-include(ExternalProject) +-ExternalProject_Add(htslib +- PREFIX ${PROJECT_SOURCE_DIR}/ext/htslib +- SOURCE_DIR ${PROJECT_SOURCE_DIR}/ext/htslib +- BUILD_IN_SOURCE 1 +- CONFIGURE_COMMAND autoheader && autoconf && ${PROJECT_SOURCE_DIR}/ext/htslib/configure +- --prefix=${PREFIX} --disable-bz2 --disable-lzma --disable-libcurl +- BUILD_COMMAND make lib-static +- INSTALL_COMMAND "" +-) +- +-include_directories(${htslib_PREFIX}/src/htslib) +- +- +- + # add_compile_options(-Wdeprecated-register) + + add_subdirectory(src) +--- src/CMakeLists.txt.orig 2023-02-21 14:20:56.996543000 +0100 ++++ src/CMakeLists.txt 2023-02-21 15:10:35.835647000 +0100 +@@ -3,7 +3,7 @@ + + list(REMOVE_ITEM sources main.cpp) + +-include_directories(../ext/htslib) ++include_directories(SYSTEM $ENV{EBROOTHTSLIB}/include) + + add_library(kallisto_core ${sources} ${headers}) + target_include_directories(kallisto_core PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}) +@@ -11,7 +11,8 @@ + add_executable(kallisto main.cpp) + + find_package( Threads REQUIRED ) +-target_link_libraries(kallisto kallisto_core pthread ${CMAKE_CURRENT_SOURCE_DIR}/../ext/htslib/libhts.a) ++find_library($ENV{EBROOTHTSLIB}/lib hts) ++target_link_libraries(kallisto kallisto_core pthread hts) + + if(LINK MATCHES static) + set(BUILD_SHARED_LIBS OFF) +--- src/kseq.h.orig 2023-02-21 15:34:20.910947000 +0100 ++++ src/kseq.h 2023-02-21 17:09:01.242218765 +0100 +@@ -28,6 +28,8 @@ + #include + #include + ++#include "htslib/kstring.h" ++ + #define KS_SEP_SPACE 0 // isspace(): \t, \n, \v, \f, \r + #define KS_SEP_TAB 1 // isspace() && !' ' + #define KS_SEP_LINE 2 // line separator: "\n" (Unix) or "\r\n" (Windows) +@@ -74,14 +76,6 @@ + return (int)ks->buf[ks->begin++]; \ + } + +-#ifndef KSTRING_T +-#define KSTRING_T kstring_t +-typedef struct __kstring_t { +- size_t l, m; +- char *s; +-} kstring_t; +-#endif +- + #ifndef kroundup32 + #define kroundup32(x) (--(x), (x)|=(x)>>1, (x)|=(x)>>2, (x)|=(x)>>4, (x)|=(x)>>8, (x)|=(x)>>16, ++(x)) + #endif diff --git a/easybuild/easyconfigs/k/kb-python/kb-python-0.27.3-foss-2021b.eb b/easybuild/easyconfigs/k/kb-python/kb-python-0.27.3-foss-2021b.eb new file mode 100644 index 00000000000..5095d96038d --- /dev/null +++ b/easybuild/easyconfigs/k/kb-python/kb-python-0.27.3-foss-2021b.eb @@ -0,0 +1,48 @@ +easyblock = 'PythonBundle' + +name = 'kb-python' +version = '0.27.3' + +homepage = 'https://www.kallistobus.tools/' +description = """kallisto | bustools is a workflow for pre-processing single-cell RNA-seq data. + Pre-processing single-cell RNA-seq involves: (1) association of reads with their cells of origin, + (2) collapsing of reads according to unique molecular identifiers (UMIs), and (3) generation of + gene or feature counts from the reads to generate a cell x gene matrix.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('h5py', '3.6.0'), + ('IPython', '7.26.0'), + ('loompy', '3.0.7'), + ('Pysam', '0.17.0'), + ('Python', '3.9.6'), + ('scanpy', '1.8.2'), + ('scikit-learn', '1.0.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('shortuuid', '1.0.11', { + 'checksums': ['fc75f2615914815a8e4cb1501b3a513745cb66ef0fd5fc6fb9f8c3fa3481f789'], + }), + ('ngs-tools', '1.8.3', { + 'checksums': ['c50e36105654cdea14b4c7971994a3e710157663aaf0fd72c4d83a486f12cdb0'], + }), + ('tenacity', '8.1.0', { + 'checksums': ['e48c437fdf9340f5666b92cd7990e96bc5fc955e1298baf4a907e3972067a445'], + }), + ('plotly', '5.13.0', { + 'checksums': ['81a3aae4021d5ab91790fc71c3433791f41bfc71586e857f7777f429a955039a'], + }), + (name, version, { + 'sources': ['kb_python-%(version)s.tar.gz'], + 'checksums': ['dc98f6ceb4402d666b7e0d19be17c63d33e8b710a35cdc33de7c0f457122f43f'], + }), +] + +sanity_check_commands = ['kb info | grep "kb_python %(version)s"'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/k/kineto/kineto-0.4.0-GCC-11.3.0.eb b/easybuild/easyconfigs/k/kineto/kineto-0.4.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..45b6114f29d --- /dev/null +++ b/easybuild/easyconfigs/k/kineto/kineto-0.4.0-GCC-11.3.0.eb @@ -0,0 +1,35 @@ +easyblock = 'CMakeMake' + +name = 'kineto' +version = '0.4.0' + +homepage = 'https://github.com/pytorch/kineto' +description = "A CPU+GPU Profiling library that provides access to timeline traces and hardware performance counters" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/pytorch/kineto/archive/'] +sources = [{ + 'git_config': { + 'url': 'https://github.com/pytorch', + 'repo_name': name, + 'tag': 'v%(version)s', + 'recursive': True, + }, + 'filename': SOURCE_TAR_GZ, +}] +checksums = [None] + +builddependencies = [ + ('CMake', '3.24.3'), + ('Python', '3.10.4', '-bare'), +] + +start_dir = 'libkineto' + +sanity_check_paths = { + 'files': ['lib/libkineto.a'], + 'dirs': ['include/kineto'], +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..fe21c19fe3a --- /dev/null +++ b/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +easyblock = 'PythonBundle' + +name = 'krbalancing' +version = '0.5.0b0' + +homepage = 'https://github.com/deeptools/Knight-Ruiz-Matrix-balancing-algorithm' +description = "A C++ extension for Python which computes K.R. balanced matrices." + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), + ('pybind11', '2.9.2'), + ('conan', '1.58.0'), + ('Eigen', '3.4.0'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'source_urls': ['https://github.com/dilawar/Knight-Ruiz-Matrix-balancing-algorithm/archive/'], + 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], + 'patches': ['krbalancing-0.5.0b0_fix-CMakeLists.patch'], + 'checksums': [ + {'krbalancing-0.5.0b0.tar.gz': 'b53d7cd1e84759b0dde7a6fa277d4ffe9bdbaead65db9a9a06aa2653ff0594ea'}, + {'krbalancing-0.5.0b0_fix-CMakeLists.patch': + '6950ef427402c26a403fb97f3b44f0cd3d29f01f0c41b0c3b7b2da3f0bbbee00'}, + ], + 'preinstallopts': "export CONAN_USER_HOME=%(builddir)s && ", + }), +] + +sanity_pip_check = True + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0_fix-CMakeLists.patch b/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0_fix-CMakeLists.patch new file mode 100644 index 00000000000..cef69f9315c --- /dev/null +++ b/easybuild/easyconfigs/k/krbalancing/krbalancing-0.5.0b0_fix-CMakeLists.patch @@ -0,0 +1,42 @@ +remove workaround for problem with conan and pybind11 (which is fixed in recent conan versions), +and fix for: ERROR: No remote 'conan-center' defined in remotes +author: Kenneth Hoste (HPC-UGent) +see also https://github.com/deeptools/Knight-Ruiz-Matrix-balancing-algorithm/issues/24 +--- Knight-Ruiz-Matrix-balancing-algorithm-0.5.0b0/CMakeLists.txt.orig 2023-02-15 10:51:06.719532727 +0100 ++++ Knight-Ruiz-Matrix-balancing-algorithm-0.5.0b0/CMakeLists.txt 2023-02-15 10:50:25.589499665 +0100 +@@ -27,31 +27,20 @@ + message(STATUS " project version ${CMAKE_PROJECT_VERSION}") + add_definitions(-DCMAKE_PROJECT_VERSION=\"${CMAKE_PROJECT_VERSION}\") + +-# pybind11 config file has a bug that makes is impossible to use with +-# conan_cmake_configure. +-# https://github.com/conan-io/conan-center-index/pull/4445 + conan_cmake_configure(REQUIRES +- # pybind11/2.6.1 ++ pybind11/2.6.1 + eigen/3.3.9 + GENERATORS cmake_find_package) +-# find_package(pybind11 REQUIRED) + + conan_cmake_autodetect(settings) + conan_cmake_install(PATH_OR_REFERENCE . + BUILD missing +- REMOTE conan-center ++ REMOTE conancenter + SETTINGS ${settings}) + ++find_package(pybind11 REQUIRED) + find_package(Eigen3 REQUIRED) + +- +-# hack around pybind11 bug +-# https://github.com/conan-io/conan-center-index/pull/4445 +-conan_cmake_run(REQUIRES pybind11/2.6.1 +- BASIC_SETUP NO_OUTPUT_DIRS CMAKE_TARGETS +- BUILD missing) +- +- + pybind11_add_module(krbalancing src/krbalancing.cpp) +-target_link_libraries(krbalancing PRIVATE Eigen3::Eigen CONAN_PKG::pybind11) ++target_link_libraries(krbalancing PRIVATE Eigen3::Eigen pybind11::pybind11) + target_link_libraries(krbalancing PRIVATE OpenMP::OpenMP_CXX) diff --git a/easybuild/easyconfigs/l/LADR/LADR-2009-11A-GCCcore-10.2.0.eb b/easybuild/easyconfigs/l/LADR/LADR-2009-11A-GCCcore-10.2.0.eb index e7a9e16bb55..40c4ad01393 100644 --- a/easybuild/easyconfigs/l/LADR/LADR-2009-11A-GCCcore-10.2.0.eb +++ b/easybuild/easyconfigs/l/LADR/LADR-2009-11A-GCCcore-10.2.0.eb @@ -32,6 +32,8 @@ sanity_check_paths = { 'dirs': ['share'], } -sanity_check_commands = [("prover9 -h 2>&1 | grep 'Usage: prover9 \[-h\] \[-x\] \[-p\] \[-t \] \[-f \]'", '')] +sanity_check_commands = [( + r"prover9 -h 2>&1 | grep 'Usage: prover9 \[-h\] \[-x\] \[-p\] \[-t \] \[-f \]'", '' +)] moduleclass = 'math' diff --git a/easybuild/easyconfigs/l/LAME/LAME-3.100-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/LAME/LAME-3.100-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..4008e0b3455 --- /dev/null +++ b/easybuild/easyconfigs/l/LAME/LAME-3.100-GCCcore-12.2.0.eb @@ -0,0 +1,36 @@ +easyblock = 'ConfigureMake' + +name = 'LAME' +version = '3.100' + +homepage = 'http://lame.sourceforge.net/' +description = """LAME is a high quality MPEG Audio Layer III (MP3) encoder licensed under the LGPL.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://sourceforge.net/projects/lame/files/lame/%(version_major_minor)s/'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['LAME-3.99.5_check-tgetent.patch'] +checksums = [ + {'lame-3.100.tar.gz': 'ddfe36cab873794038ae2c1210557ad34857a4b6bdc515785d1da9e175b1da1e'}, + {'LAME-3.99.5_check-tgetent.patch': '8bfb6a73f2db1511baf90fbd7174f11043ec4b592a4917edc30ccfb53bf37256'}, +] + +builddependencies = [ + ('binutils', '2.39'), + ('Autotools', '20220317'), +] + +dependencies = [('ncurses', '6.3')] + +preconfigopts = "autoconf && " + +# configure is broken: add workaround to find libncurses... +configure_cmd_prefix = "FRONTEND_LDADD='-L${EBROOTNCURSES}/lib' " + +sanity_check_paths = { + 'files': ['bin/lame', 'include/lame/lame.h', 'lib/libmp3lame.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/l/LASSO-Python/LASSO-Python-2.0.0-foss-2022b.eb b/easybuild/easyconfigs/l/LASSO-Python/LASSO-Python-2.0.0-foss-2022b.eb new file mode 100644 index 00000000000..df13c6cd070 --- /dev/null +++ b/easybuild/easyconfigs/l/LASSO-Python/LASSO-Python-2.0.0-foss-2022b.eb @@ -0,0 +1,44 @@ +easyblock = 'PythonBundle' + +name = 'LASSO-Python' +version = '2.0.0' + +homepage = 'https://open-lasso-python.github.io/lasso-python/' +description = """This python library is designed for general purpose usage in +the field of Computer Aided Engineering (CAE). It's name originates from the +original initiator and donator of the project Lasso GmbH. The library is now +maintained by an open-source community.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +dependencies = [ + ('Python', '3.10.8'), + ('h5py', '3.8.0'), + ('SciPy-bundle', '2023.02'), + ('plotly.py', '5.13.1'), + ('matplotlib', '3.7.0'), + ('scikit-learn', '1.2.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('mdurl', '0.1.2', { + 'checksums': ['bb413d29f5eea38f31dd4754dd7377d4465116fb207585f97bf925588687c1ba'], + }), + ('markdown-it-py', '2.2.0', { + 'modulename': 'markdown_it', + 'checksums': ['7c9a5e412688bc771c67432cbfebcdd686c93ce6484913dccf06cb5a0bea35a1'], + }), + ('rich', '12.6.0', { + 'checksums': ['ba3a3775974105c221d31141f2c116f4fd65c5ceb0698657a11e9f295ec93fd0'], + }), + (name, version, { + 'modulename': 'lasso', + 'source_tmpl': 'lasso_python-%(version)s.tar.gz', + 'checksums': ['67776e1876764680ac179fb750695aac63ecdbdf4f1ac8439f7e76fa3956727c'], + }), +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/l/LERC/LERC-4.0.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/LERC/LERC-4.0.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..6c38a24f2d4 --- /dev/null +++ b/easybuild/easyconfigs/l/LERC/LERC-4.0.0-GCCcore-12.2.0.eb @@ -0,0 +1,39 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Updated: Denis Kristak +# Updated: Thomas Hoffmann (EMBL) +easyblock = 'CMakeMake' + +name = 'LERC' +version = '4.0.0' + +homepage = 'https://github.com/Esri/lerc' +description = """LERC is an open-source image or raster format which supports rapid encoding and decoding +for any pixel type (not just RGB or Byte). Users set the maximum compression error per pixel while encoding, +so the precision of the original input image is preserved (within user defined error bounds).""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/Esri/lerc/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['91431c2b16d0e3de6cbaea188603359f87caed08259a645fd5a3805784ee30a0'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +postinstallcmds = [ + "cd %(builddir)s/lerc-%(version)s/src/LercTest && sed -i -e 's@../LercLib/include/@@' main.cpp", + "cp %(builddir)s/lerc-%(version)s/src/LercTest/main.cpp %(installdir)s/test.c", +] + +sanity_check_commands = [ + "mkdir -p %(builddir)s && cd %(builddir)s && g++ %(installdir)s/test.c -o lerctest -lLerc && ./lerctest", +] + +sanity_check_paths = { + 'files': ['include/Lerc_c_api.h', 'include/Lerc_types.h', 'lib/libLerc.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/LTR_retriever/LTR_retriever-2.9.0-foss-2022a.eb b/easybuild/easyconfigs/l/LTR_retriever/LTR_retriever-2.9.0-foss-2022a.eb new file mode 100644 index 00000000000..c101180486c --- /dev/null +++ b/easybuild/easyconfigs/l/LTR_retriever/LTR_retriever-2.9.0-foss-2022a.eb @@ -0,0 +1,39 @@ +# Author: Jasper Grimm (UoY) + +easyblock = 'Tarball' + +name = 'LTR_retriever' +version = '2.9.0' + +homepage = 'https://github.com/oushujun/LTR_retriever' +description = """LTR_retriever is a highly accurate and sensitive program for + identification of LTR retrotransposons; The LTR Assembly Index (LAI) is also + included in this package. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'oushujun' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['e2d94f6179c33990a77fa9fdcefb842c8481b4c30833c9c12cbbe54cb3fdda73'] + +dependencies = [ + ('Perl', '5.34.1'), + ('BLAST+', '2.13.0'), + ('RepeatMasker', '4.1.4'), + ('HMMER', '3.3.2'), + ('CD-HIT', '4.8.1'), + ('TRF', '4.09.1'), +] + +sanity_check_paths = { + 'files': ['LTR_retriever'], + 'dirs': ['bin', 'database'], +} + +sanity_check_commands = [("LTR_retriever -h 2>&1 | grep 'Usage: LTR_retriever'", '')] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/l/Lace/Lace-1.14.1-foss-2022a.eb b/easybuild/easyconfigs/l/Lace/Lace-1.14.1-foss-2022a.eb new file mode 100644 index 00000000000..16441a8ab89 --- /dev/null +++ b/easybuild/easyconfigs/l/Lace/Lace-1.14.1-foss-2022a.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonPackage' + +name = 'Lace' +version = '1.14.1' + +homepage = 'https://github.com/Oshlack/Lace' +description = "Building SuperTranscripts: A linear representation of transcriptome data" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/Oshlack/Lace/releases/download/v%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['79629e1cb0b7f21c9767daa24fd8cdc229d6b1c45e5e361e80ae9211678366f5'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('networkx', '2.8.4'), + ('BLAT', '3.7'), +] + +download_dep_fail = True +use_pip = True + +sanity_pip_check = True + +options = {'modulename': 'Lace'} + +sanity_check_paths = { + 'files': ['bin/Lace'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["Lace -h"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/l/Longshot/Longshot-0.4.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/l/Longshot/Longshot-0.4.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..d1e9278c0bf --- /dev/null +++ b/easybuild/easyconfigs/l/Longshot/Longshot-0.4.5-GCCcore-11.3.0.eb @@ -0,0 +1,45 @@ +# This easyconfig was created by Simon Branford of the BEAR Software team at the University of Birmingham. +# Updated to 0.4.3 and GCCcore-10.2.0 +# J. Sassmannshausen (GSTT/NHS UK) +# +easyblock = 'Binary' + +name = 'Longshot' +version = '0.4.5' + +homepage = 'https://github.com/pjedge/longshot' +description = """Longshot is a variant calling tool for diploid genomes using long error prone reads such as Pacific + Biosciences (PacBio) SMRT and Oxford Nanopore Technologies (ONT). It takes as input an aligned BAM file and outputs + a phased VCF file with variants and haplotype information. It can also output haplotype-separated BAM files that can + be used for downstream analysis. Currently, it only calls single nucleotide variants (SNVs).""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +github_account = 'pjedge' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['7c9f570e17012b2fee386892ae64daf5f104d59adeb59dc7e710b876c1a11cad'] + +builddependencies = [ + ('binutils', '2.38'), + ('Rust', '1.65.0'), + ('Clang', '13.0.1'), + ('CMake', '3.23.1'), +] + +dependencies = [ + ('bzip2', '1.0.8'), +] + +extract_sources = True + +install_cmd = "cargo install --root %(installdir)s --path ." + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["%(namelower)s --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/l/Lua/Lua-5.4.4-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/Lua/Lua-5.4.4-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..703d80d74a8 --- /dev/null +++ b/easybuild/easyconfigs/l/Lua/Lua-5.4.4-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +name = 'Lua' +version = '5.4.4' + +homepage = 'https://www.lua.org/' +description = """Lua is a powerful, fast, lightweight, embeddable scripting language. + Lua combines simple procedural syntax with powerful data description constructs based + on associative arrays and extensible semantics. Lua is dynamically typed, + runs by interpreting bytecode for a register-based virtual machine, + and has automatic memory management with incremental garbage collection, + making it ideal for configuration, scripting, and rapid prototyping.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.%(namelower)s.org/ftp/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['164c7849653b80ae67bec4b7473b884bf5cc8d2dca05653475ec2ed27b9ebf61'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('ncurses', '6.3'), + ('libreadline', '8.2'), +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/l/Lucene-Geo-Gazetteer/Lucene-Geo-Gazetteer-20170718.eb b/easybuild/easyconfigs/l/Lucene-Geo-Gazetteer/Lucene-Geo-Gazetteer-20170718.eb index cc20619975f..e07b9f76b0c 100644 --- a/easybuild/easyconfigs/l/Lucene-Geo-Gazetteer/Lucene-Geo-Gazetteer-20170718.eb +++ b/easybuild/easyconfigs/l/Lucene-Geo-Gazetteer/Lucene-Geo-Gazetteer-20170718.eb @@ -23,7 +23,7 @@ install_cmd += "mvn install -Dmaven.repo.local=%(builddir)s/m2 -B assembly:assem # strip out hardcoded value for -i option, since user can not write to install directory postinstallcmds = [ - "sed -i.bk 's/-i \$DIR_PATH[^ ]*//g' %(installdir)s/src/main/bin/lucene-geo-gazetteer", + r"sed -i.bk 's/-i \$DIR_PATH[^ ]*//g' %(installdir)s/src/main/bin/lucene-geo-gazetteer", "rm %(installdir)s/src/main/bin/lucene-geo-gazetteer.bk", ] diff --git a/easybuild/easyconfigs/l/leidenalg/leidenalg-0.9.1-foss-2022a.eb b/easybuild/easyconfigs/l/leidenalg/leidenalg-0.9.1-foss-2022a.eb new file mode 100644 index 00000000000..96b300e82cb --- /dev/null +++ b/easybuild/easyconfigs/l/leidenalg/leidenalg-0.9.1-foss-2022a.eb @@ -0,0 +1,51 @@ +easyblock = 'PythonBundle' + +name = 'leidenalg' +version = '0.9.1' + +homepage = 'https://github.com/vtraag/leidenalg' +description = """Implementation of the Leiden algorithm for various quality +functions to be used with igraph in Python.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('pkgconf', '1.8.0'), + ('PyYAML', '6.0'), + ('Bison', '3.8.2'), + ('libtool', '2.4.7'), + ('flex', '2.6.4'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('igraph', '0.10.3'), + ('python-igraph', '0.10.3'), +] + +use_pip = True +sanity_pip_check = True + +local_preinstallopts = "python setup.py build --use-pkg-config && " + +exts_list = [ + ('ddt', '1.6.0', { + 'checksums': ['f71b348731b8c78c3100bffbd951a769fbd439088d1fdbb3841eee019af80acd'], + }), + (name, version, { + 'checksums': ['7e5cfe3b6f80f32b90f55f35c68d4a990b0489b1282cf3fabac8cda4988975f3'], + 'preinstallopts': local_preinstallopts, + }), +] + +sanity_check_commands = [ + # tests require that 'leidenalg' Python module is available, + # so needs to be run after installation + "cd %(builddir)s/leidenalg/leidenalg-%(version)s && python setup.py test --use-pkg-config", + "python -c 'import leidenalg; import igraph as ig; " + "leidenalg.find_partition(ig.Graph.Erdos_Renyi(100, 0.1), " + "leidenalg.ModularityVertexPartition)'", +] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.2.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.2.0.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.2.0.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.2.0.eb index ef3d2cdb6b6..080cda40c54 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.2.0.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.3.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.3.0.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.3.0.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.3.0.eb index c1ec1e114c7..63c81ea2b59 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-10.3.0.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-11.2.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-11.2.0.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-11.2.0.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-11.2.0.eb index 7bbf4e9b312..f4127f8e7be 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-GCC-11.2.0.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-iccifort-2020.4.304.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-iccifort-2020.4.304.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-iccifort-2020.4.304.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-iccifort-2020.4.304.eb index 1487ad90490..ae80d7188d3 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-iccifort-2020.4.304.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-iccifort-2020.4.304.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.2.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.2.0.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.2.0.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.2.0.eb index 4f8e563febe..6cea4adc02c 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.2.0.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.2.0.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.4.0.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.4.0.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.4.0.eb index b09da9cc110..5ef4539f7ef 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.10-intel-compilers-2021.4.0.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.10-intel-compilers-2021.4.0.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.10' homepage = 'https://launchpad.net/libpsml' diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2016b.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2016b.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2016b.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2016b.eb index 057ad7f169c..bcced182a08 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2016b.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2016b.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.7' homepage = 'https://launchpad.net/libpsml' @@ -9,8 +9,8 @@ description = """LibPSML provides a Fortran API to parse files in the toolchain = {'name': 'foss', 'version': '2016b'} -sources = [SOURCELOWER_TAR_GZ] source_urls = ['https://launchpad.net/libpsml/trunk/%(version_major_minor)s/+download/'] +sources = [SOURCELOWER_TAR_GZ] checksums = ['34ceb4e59efb542360aa4910aae088fd700026c8e1d586806b332dac8b1071a0'] dependencies = [ diff --git a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2017a.eb b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb similarity index 97% rename from easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2017a.eb rename to easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb index 3996d9709df..b3b660d8604 100644 --- a/easybuild/easyconfigs/l/libpsml/libpsml-1.1.7-foss-2017a.eb +++ b/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb @@ -1,6 +1,6 @@ easyblock = 'ConfigureMake' -name = 'libpsml' +name = 'libPSML' version = '1.1.7' homepage = 'https://launchpad.net/libpsml' @@ -9,8 +9,8 @@ description = """LibPSML provides a Fortran API to parse files in the toolchain = {'name': 'foss', 'version': '2017a'} -sources = [SOURCELOWER_TAR_GZ] source_urls = ['https://launchpad.net/libpsml/trunk/%(version_major_minor)s/+download/'] +sources = [SOURCELOWER_TAR_GZ] checksums = ['34ceb4e59efb542360aa4910aae088fd700026c8e1d586806b332dac8b1071a0'] dependencies = [ diff --git a/easybuild/easyconfigs/l/libcerf/libcerf-2.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libcerf/libcerf-2.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..8803b286b45 --- /dev/null +++ b/easybuild/easyconfigs/l/libcerf/libcerf-2.3-GCCcore-12.2.0.eb @@ -0,0 +1,32 @@ +easyblock = 'CMakeMake' + +name = 'libcerf' +version = '2.3' + +homepage = 'https://jugit.fz-juelich.de/mlz/libcerf' + +description = """ + libcerf is a self-contained numeric library that provides an efficient and + accurate implementation of complex error functions, along with Dawson, + Faddeeva, and Voigt functions. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://jugit.fz-juelich.de/mlz/libcerf/-/archive/v%(version)s/'] +sources = ['libcerf-v%(version)s.tar.gz'] +checksums = ['cceefee46e84ce88d075103390b4f9d04c34e4bc3b96d733292c36836d4f7065'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('Perl', '5.36.0', '-minimal'), # required for pod2html +] + +sanity_check_paths = { + 'files': ['lib/libcerf.%s' % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/l/libemf/libemf-1.0.13-GCCcore-11.3.0.eb b/easybuild/easyconfigs/l/libemf/libemf-1.0.13-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..c83afeb6d53 --- /dev/null +++ b/easybuild/easyconfigs/l/libemf/libemf-1.0.13-GCCcore-11.3.0.eb @@ -0,0 +1,31 @@ +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'ConfigureMake' + +name = 'libemf' +version = '1.0.13' + +homepage = 'https://sourceforge.net/projects/libemf/' +description = "Library implementation of ECMA-234 API for the generation of enhanced metafiles." + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://sourceforge.net/projects/%(name)s/files/%(name)s/%(version)s'] +sources = ['%(name)s-%(version)s.tar.gz'] + +checksums = [ + '74d92c017e8beb41730a8be07c2c6e4ff6547660c84bf91f832d8f325dd0cf82', # libemf-1.0.13.tar.gz +] + +builddependencies = [ + ('binutils', '2.38'), +] + +runtest = 'check' + +sanity_check_paths = { + 'files': ['bin/printemf', 'lib/libEMF.a', 'lib/libEMF.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libgd/libgd-2.3.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libgd/libgd-2.3.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..d8d3e21fab0 --- /dev/null +++ b/easybuild/easyconfigs/l/libgd/libgd-2.3.3-GCCcore-12.2.0.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' + +name = 'libgd' +version = '2.3.3' + +homepage = 'https://libgd.github.io' +description = "GD is an open source code library for the dynamic creation of images by programmers." + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/libgd/libgd/releases/download/gd-%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['dd3f1f0bb016edcc0b2d082e8229c822ad1d02223511997c80461481759b1ed2'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('fontconfig', '2.14.1'), + ('libjpeg-turbo', '2.1.4'), + ('libpng', '1.6.38'), + ('zlib', '1.2.12'), +] + +configopts = "--with-fontconfig=$EBROOTFONTCONFIG --with-jpeg=$EBROOTLIBJPEGMINTURBO " +configopts += "--with-png=$EBROOTLIBPNG --with-zlib=$EBROOTZLIB" + +sanity_check_paths = { + 'files': ['lib/libgd.a', 'lib/libgd.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include'], +} + +sanity_check_commands = ['webpng --help'] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libgeotiff/libgeotiff-1.7.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libgeotiff/libgeotiff-1.7.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..75956eab50a --- /dev/null +++ b/easybuild/easyconfigs/l/libgeotiff/libgeotiff-1.7.1-GCCcore-12.2.0.eb @@ -0,0 +1,36 @@ +easyblock = 'ConfigureMake' + +name = 'libgeotiff' +version = '1.7.1' + +homepage = 'https://directory.fsf.org/wiki/Libgeotiff' +description = """Library for reading and writing coordinate system information from/to GeoTIFF files""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://download.osgeo.org/geotiff/libgeotiff'] +sources = [SOURCE_TAR_GZ] +checksums = ['05ab1347aaa471fc97347d8d4269ff0c00f30fa666d956baba37948ec87e55d6'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('PROJ', '9.1.1'), + ('libjpeg-turbo', '2.1.4'), + ('zlib', '1.2.12'), + ('SQLite', '3.39.4'), + ('LibTIFF', '4.4.0'), + ('cURL', '7.86.0'), +] + +configopts = ' --with-libtiff=$EBROOTLIBTIFF --with-proj=$EBROOTPROJ --with-zlib=$EBROOTZLIB' +configopts += ' --with-jpeg=$EBROOTLIBJPEGMINTURBO' + +sanity_check_paths = { + 'files': ['bin/listgeo', 'lib/libgeotiff.a', 'lib/libgeotiff.%s' % SHLIB_EXT], + 'dirs': ['include', 'share'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libgit2/libgit2-1.5.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libgit2/libgit2-1.5.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..5b9bd25e4c1 --- /dev/null +++ b/easybuild/easyconfigs/l/libgit2/libgit2-1.5.0-GCCcore-12.2.0.eb @@ -0,0 +1,34 @@ +easyblock = 'CMakeMake' + +name = 'libgit2' +version = '1.5.0' + +homepage = 'https://libgit2.org/' +description = """libgit2 is a portable, pure C implementation of the Git core methods provided as a re-entrant +linkable library with a solid API, allowing you to write native speed custom Git applications in any language +which supports C bindings.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +github_account = 'libgit2' +source_urls = [GITHUB_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['8de872a0f201b33d9522b817c92e14edb4efad18dae95cf156cf240b2efff93e'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('pkgconf', '1.9.3'), +] + +dependencies = [ + ('PCRE', '8.45'), + ('OpenSSL', '1.1', '', SYSTEM), +] + +sanity_check_paths = { + 'files': ['include/git2.h', 'lib64/libgit2.%s' % SHLIB_EXT, 'lib64/pkgconfig/libgit2.pc'], + 'dirs': [] +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/l/libmo_unpack/libmo_unpack-3.1.2-GCCcore-6.4.0.eb b/easybuild/easyconfigs/l/libmo_unpack/libmo_unpack-3.1.2-GCCcore-6.4.0.eb index d8688a45528..cc800c7bec4 100644 --- a/easybuild/easyconfigs/l/libmo_unpack/libmo_unpack-3.1.2-GCCcore-6.4.0.eb +++ b/easybuild/easyconfigs/l/libmo_unpack/libmo_unpack-3.1.2-GCCcore-6.4.0.eb @@ -20,7 +20,7 @@ checksums = [ builddependencies = [ ('binutils', '2.28'), ('CMake', '3.10.1'), - ('check', '0.12.0'), + ('Check', '0.12.0'), ] separate_build_dir = True diff --git a/easybuild/easyconfigs/l/libnsl/libnsl-2.0.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/l/libnsl/libnsl-2.0.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..0c367471d66 --- /dev/null +++ b/easybuild/easyconfigs/l/libnsl/libnsl-2.0.0-GCCcore-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'ConfigureMake' + +name = 'libnsl' +version = '2.0.0' + +homepage = 'https://github.com/thkukuk/libnsl' +description = """The libnsl package contains the public client interface for NIS(YP).""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/thkukuk/%(name)s/releases/download/v%(version)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['2da075ef1893ebdfc5f074f83ac811873dc06fd5c62bc9a4729fd2e27a40341a'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('libtirpc', '1.3.2'), +] + +# Provide a symlink for libnsl.so.1, which used to be part of glibc. +# This new version of libnsl should be backwards compatible. +postinstallcmds = ['ln -s libnsl.so %(installdir)s/lib/libnsl.so.1'] + +sanity_check_paths = { + 'files': ['include/rpcsvc/yp.h', 'lib/libnsl.a', + 'lib/libnsl.%s' % SHLIB_EXT, 'lib/libnsl.%s.1' % SHLIB_EXT], + 'dirs': ['include'] +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/l/libogg/libogg-1.3.5-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libogg/libogg-1.3.5-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..0df3a2b5b8e --- /dev/null +++ b/easybuild/easyconfigs/l/libogg/libogg-1.3.5-GCCcore-12.2.0.eb @@ -0,0 +1,25 @@ +easyblock = 'ConfigureMake' + +name = 'libogg' +version = '1.3.5' + +homepage = 'https://xiph.org/ogg/' +description = """Ogg is a multimedia container format, and the native file and stream format for the Xiph.org +multimedia codecs.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://ftp.osuosl.org/pub/xiph/releases/ogg/'] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['c4d91be36fc8e54deae7575241e03f4211eb102afb3fc0775fbbc1b740016705'] + +builddependencies = [('binutils', '2.39')] + +configopts = '--enable-static --enable-shared' + +sanity_check_paths = { + 'files': ['lib/libogg.a', 'lib/libogg.%s' % SHLIB_EXT], + 'dirs': ['include/ogg'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libopus/libopus-1.3.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libopus/libopus-1.3.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..6319733c7cf --- /dev/null +++ b/easybuild/easyconfigs/l/libopus/libopus-1.3.1-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'libopus' +version = '1.3.1' + +homepage = 'https://www.opus-codec.org/' +description = """Opus is a totally open, royalty-free, highly versatile audio codec. Opus is unmatched for interactive + speech and music transmission over the Internet, but is also intended for storage and streaming applications. It is + standardized by the Internet Engineering Task Force (IETF) as RFC 6716 which incorporated technology from Skype’s + SILK codec and Xiph.Org’s CELT codec.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://archive.mozilla.org/pub/opus/'] +sources = ['opus-%(version)s.tar.gz'] +checksums = ['65b58e1e25b2a114157014736a3d9dfeaad8d41be1c8179866f144a2fb44ff9d'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), +] + +configopts = '--enable-static --enable-shared' + +sanity_check_paths = { + 'files': ['lib/libopus.a', 'lib/libopus.%s' % SHLIB_EXT], + 'dirs': ['include/opus'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libsndfile/libsndfile-1.2.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libsndfile/libsndfile-1.2.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..7af75870278 --- /dev/null +++ b/easybuild/easyconfigs/l/libsndfile/libsndfile-1.2.0-GCCcore-12.2.0.eb @@ -0,0 +1,36 @@ +easyblock = 'CMakeMake' + +name = 'libsndfile' +version = '1.2.0' + +homepage = 'http://www.mega-nerd.com/libsndfile' +description = """Libsndfile is a C library for reading and writing files containing sampled sound + (such as MS Windows WAV and the Apple/SGI AIFF format) through one standard library interface.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/libsndfile/libsndfile/releases/download/%(version)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['0e30e7072f83dc84863e2e55f299175c7e04a5902ae79cfb99d4249ee8f6d60a'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('FLAC', '1.4.2'), + ('libvorbis', '1.3.7'), + ('libopus', '1.3.1'), + ('LAME', '3.100'), +] + +configopts = ['', '-DBUILD_SHARED_LIBS=ON'] + +sanity_check_paths = { + 'files': ['include/sndfile.h', 'include/sndfile.hh', 'lib/libsndfile.a', 'lib/libsndfile.%s' % SHLIB_EXT], + 'dirs': ['bin'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libtirpc/libtirpc-1.3.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libtirpc/libtirpc-1.3.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..733262dc990 --- /dev/null +++ b/easybuild/easyconfigs/l/libtirpc/libtirpc-1.3.3-GCCcore-12.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'ConfigureMake' + +name = 'libtirpc' +version = '1.3.3' + +homepage = 'https://sourceforge.net/projects/libtirpc/' +description = "Libtirpc is a port of Suns Transport-Independent RPC library to Linux." + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = [SOURCEFORGE_SOURCE] +sources = [SOURCE_TAR_BZ2] +checksums = ['6474e98851d9f6f33871957ddee9714fdcd9d8a5ee9abb5a98d63ea2e60e12f3'] + +configopts = '--enable-static --enable-shared --disable-gssapi' + +builddependencies = [ + ('binutils', '2.39') +] + +sanity_check_paths = { + 'files': ['lib/libtirpc.%s' % (x,) for x in ['a', SHLIB_EXT]], + 'dirs': ['include/tirpc', 'lib'], +} + +modextrapaths = {'CPATH': 'include/tirpc'} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libvorbis/libvorbis-1.3.7-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libvorbis/libvorbis-1.3.7-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..a76724c2cd9 --- /dev/null +++ b/easybuild/easyconfigs/l/libvorbis/libvorbis-1.3.7-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'libvorbis' +version = '1.3.7' + +homepage = 'https://xiph.org/vorbis/' +description = """Ogg Vorbis is a fully open, non-proprietary, patent-and-royalty-free, general-purpose compressed +audio format""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://ftp.osuosl.org/pub/xiph/releases/vorbis/'] +sources = [SOURCE_TAR_XZ] +checksums = ['b33cc4934322bcbf6efcbacf49e3ca01aadbea4114ec9589d1b1e9d20f72954b'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), +] + +dependencies = [('libogg', '1.3.5')] + +configopts = '--enable-static --enable-shared' + +sanity_check_paths = { + 'files': ['lib/libvorbis.a', 'lib/libvorbis.%s' % SHLIB_EXT], + 'dirs': ['include/vorbis'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.2.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.2.0.eb index fc7feb6f53a..2c20332345f 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.2.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.2.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.35')] +builddependencies = [ + ('binutils', '2.35'), + ('pkg-config', '0.29.2'), +] dependencies = [ ('zlib', '1.2.11'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.3.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.3.0.eb index 304d2938dcd..ec097abdeda 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.3.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-10.3.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.36.1')] +builddependencies = [ + ('binutils', '2.36.1'), + ('pkg-config', '0.29.2'), +] dependencies = [ ('zlib', '1.2.11'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.2.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.2.0.eb index 5cc9afc5c7f..2dd00632610 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.2.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.37')] +builddependencies = [ + ('binutils', '2.37'), + ('pkgconf', '1.8.0'), +] dependencies = [ ('zlib', '1.2.11'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.3.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.3.0.eb index 14d3083a7bc..f4fb8f7a903 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-11.3.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.38')] +builddependencies = [ + ('binutils', '2.38'), + ('pkgconf', '1.8.0'), +] dependencies = [ ('zlib', '1.2.12'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-8.3.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-8.3.0.eb index edec6edc2cb..7ee70a646ab 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-8.3.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-8.3.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.32')] +builddependencies = [ + ('binutils', '2.32'), + ('pkg-config', '0.29.2'), +] dependencies = [ ('zlib', '1.2.11'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-9.3.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-9.3.0.eb index 33d3ef1c1a8..85eb068bdbc 100644 --- a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-9.3.0.eb +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.34-GCCcore-9.3.0.eb @@ -13,7 +13,10 @@ source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor sources = [SOURCE_TAR_XZ] checksums = ['28c47db33ab4daefa6232f31ccb3c65260c825151ec86ec461355247f3f56824'] -builddependencies = [('binutils', '2.34')] +builddependencies = [ + ('binutils', '2.34'), + ('pkg-config', '0.29.2'), +] dependencies = [ ('zlib', '1.2.11'), diff --git a/easybuild/easyconfigs/l/libxslt/libxslt-1.1.37-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.37-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..2b58bca7a16 --- /dev/null +++ b/easybuild/easyconfigs/l/libxslt/libxslt-1.1.37-GCCcore-12.2.0.eb @@ -0,0 +1,34 @@ +easyblock = 'ConfigureMake' + +name = 'libxslt' +version = '1.1.37' + +homepage = 'http://xmlsoft.org/' +description = """Libxslt is the XSLT C library developed for the GNOME project + (but usable outside of the Gnome platform).""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://download.gnome.org/sources/libxslt/%(version_major_minor)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['3a4b27dc8027ccd6146725950336f1ec520928f320f144eb5fa7990ae6123ab4'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('libxml2', '2.10.3'), +] + +# Make sure it doesn't pick up OS installed libgcrypt or Python +configopts = '--with-crypto=no --with-python=no ' + +sanity_check_paths = { + 'files': ['bin/xsltproc', 'include/libxslt/xslt.h', 'lib/%%(name)s.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/l/likwid/likwid-4.2.0-foss-2017a.eb b/easybuild/easyconfigs/l/likwid/likwid-4.2.0-foss-2017a.eb index 1d91bac04d7..396ecccea92 100644 --- a/easybuild/easyconfigs/l/likwid/likwid-4.2.0-foss-2017a.eb +++ b/easybuild/easyconfigs/l/likwid/likwid-4.2.0-foss-2017a.eb @@ -42,8 +42,8 @@ sanity_check_paths = { postinstallcmds = [ 'echo "================================================================================"', 'echo "IMPORTANT: you will have to manually apply the following changes **as root**:"', - 'echo " sudo chown root:root \$EBROOTLIKWID/sbin/likwid-accessD"', - 'echo " sudo chmod u+s \$EBROOTLIKWID/sbin/likwid-accessD"' + r'echo " sudo chown root:root \$EBROOTLIKWID/sbin/likwid-accessD"', + r'echo " sudo chmod u+s \$EBROOTLIKWID/sbin/likwid-accessD"' ] maxparallel = 1 diff --git a/easybuild/easyconfigs/l/likwid/likwid-4.2.0-intel-2017a.eb b/easybuild/easyconfigs/l/likwid/likwid-4.2.0-intel-2017a.eb index 5558b79e5fa..ed31a2a4ecd 100644 --- a/easybuild/easyconfigs/l/likwid/likwid-4.2.0-intel-2017a.eb +++ b/easybuild/easyconfigs/l/likwid/likwid-4.2.0-intel-2017a.eb @@ -41,8 +41,8 @@ sanity_check_paths = { postinstallcmds = [ 'echo "================================================================================"', 'echo "IMPORTANT: you will have to manually apply the following changes **as root**:"', - 'echo " sudo chown root:root \$EBROOTLIKWID/sbin/likwid-accessD"', - 'echo " sudo chmod u+s \$EBROOTLIKWID/sbin/likwid-accessD"' + r'echo " sudo chown root:root \$EBROOTLIKWID/sbin/likwid-accessD"', + r'echo " sudo chmod u+s \$EBROOTLIKWID/sbin/likwid-accessD"' ] maxparallel = 1 diff --git a/easybuild/easyconfigs/l/longread_umi/longread_umi-0.3.2-foss-2020b.eb b/easybuild/easyconfigs/l/longread_umi/longread_umi-0.3.2-foss-2020b.eb index 8b9541720e2..1a6ef6836ae 100644 --- a/easybuild/easyconfigs/l/longread_umi/longread_umi-0.3.2-foss-2020b.eb +++ b/easybuild/easyconfigs/l/longread_umi/longread_umi-0.3.2-foss-2020b.eb @@ -58,7 +58,7 @@ local_deps_patch = ( ) postinstallcmds = [ - 'find %(installdir)s -name "*.sh" -exec chmod +x {} \;', + 'find %(installdir)s -name "*.sh" -exec chmod +x {} \\;', 'ln -s %(installdir)s/longread_umi.sh %(installdir)s/bin/longread_umi', # Part of the installation process; longread uses porechop with custom adapters 'cp %(installdir)s/scripts/adapters.py %(installdir)s/lib/python%(pyshortver)s/site-packages/porechop/', diff --git a/easybuild/easyconfigs/l/loomR/loomR-0.2.0-20180425-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/l/loomR/loomR-0.2.0-20180425-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..0c353f67d45 --- /dev/null +++ b/easybuild/easyconfigs/l/loomR/loomR-0.2.0-20180425-foss-2022a-R-4.2.1.eb @@ -0,0 +1,29 @@ +easyblock = 'RPackage' + +name = 'loomR' +local_commit = 'df0144b' +# see DESCRIPTION to determine version, +# but add date stamp of commit since version is not always bumped +version = '0.2.0-20180425' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/mojaveazure/loomR' +description = "An R interface for loom files" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/mojaveazure/loomR/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['6264448baf4fd9a569eb5a832598c4a224382ef26c0a7fbd061a8c901672f0ac'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/l/loompy/loompy-3.0.7-foss-2021a.eb b/easybuild/easyconfigs/l/loompy/loompy-3.0.7-foss-2021a.eb new file mode 100644 index 00000000000..23c77d3a6f8 --- /dev/null +++ b/easybuild/easyconfigs/l/loompy/loompy-3.0.7-foss-2021a.eb @@ -0,0 +1,38 @@ +easyblock = 'PythonBundle' + +name = 'loompy' +version = '3.0.7' + +homepage = 'https://loompy.org/' +description = "Python implementation of the Loom file format, an efficient file format for large omics datasets" + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('h5py', '3.2.1'), + ('numba', '0.53.1'), +] + +use_pip = True + +exts_list = [ + ('numpy_groupies', '0.9.14', { + 'checksums': ['01b7aeca60e643db34875c9823ea6775742adafe5bb406bca14367743ef81800'], + }), + (name, version, { + 'checksums': ['b5cdf7b54734c6bed3a181d11947af70af2c6e0dcadc02fd0e871df232faa8f4'], + }), +] + +sanity_check_paths = { + 'files': ['bin/loompy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["loompy --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/l/lpsolve/lpsolve-5.5.2.11-GCC-11.3.0.eb b/easybuild/easyconfigs/l/lpsolve/lpsolve-5.5.2.11-GCC-11.3.0.eb new file mode 100644 index 00000000000..7860f855c6d --- /dev/null +++ b/easybuild/easyconfigs/l/lpsolve/lpsolve-5.5.2.11-GCC-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'CmdCp' + +name = 'lpsolve' +version = '5.5.2.11' + +homepage = 'https://sourceforge.net/projects/lpsolve/' +description = "Mixed Integer Linear Programming (MILP) solver" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['lp_solve_%(version)s_source.tar.gz'] +checksums = ['6d4abff5cc6aaa933ae8e6c17a226df0fc0b671c438f69715d41d09fe81f902f'] + +local_lpsolve_ver = '%(version_major)s%(version_minor)s' +start_dir = 'lpsolve%s' % local_lpsolve_ver + +local_comp_cmd = 'sed -i "s/^c=.*/c=\'$CC\'/g" ccc && sed -i "s/^opts=.*/opts=\'$CFLAGS\'/g" ccc && ' +local_comp_cmd += "sh ccc" +cmds_map = [('.*', local_comp_cmd)] + +local_lpsolve_libname = 'liblpsolve%s' % local_lpsolve_ver +files_to_copy = [ + (['bin/ux64/%s.a' % local_lpsolve_libname, 'bin/ux64/%s.%s' % (local_lpsolve_libname, SHLIB_EXT)], 'lib'), + (['../lp*.h'], 'include'), +] + +sanity_check_paths = { + 'files': ['lib/%s.a' % local_lpsolve_libname, 'lib/%s.%s' % (local_lpsolve_libname, SHLIB_EXT)], + 'dirs': ['include'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MAFFT/MAFFT-7.505-GCC-11.3.0-with-extensions.eb b/easybuild/easyconfigs/m/MAFFT/MAFFT-7.505-GCC-11.3.0-with-extensions.eb new file mode 100644 index 00000000000..2f176031066 --- /dev/null +++ b/easybuild/easyconfigs/m/MAFFT/MAFFT-7.505-GCC-11.3.0-with-extensions.eb @@ -0,0 +1,48 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez (Swiss Institute of Bioinformatics, Biozentrum - University of Basel) +# 7.305 modified by: +# Adam Huffman (The Francis Crick Institute) +# 7.453 switch to Bundle by: +# Alex Domingo (Vrije Universiteit Brussel) + +easyblock = 'Bundle' + +name = 'MAFFT' +version = '7.505' +versionsuffix = '-with-extensions' + +homepage = 'https://mafft.cbrc.jp/alignment/software/source.html' +description = """MAFFT is a multiple sequence alignment program for unix-like operating systems. +It offers a range of multiple alignment methods, L-INS-i (accurate; for alignment +of <∼200 sequences), FFT-NS-2 (fast; for alignment of <∼30,000 sequences), etc.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +default_easyblock = 'ConfigureMake' +default_component_specs = { + 'source_urls': ['https://mafft.cbrc.jp/alignment/software/'], + 'sources': ['mafft-%(version)s%(versionsuffix)s-src.tgz'], + 'checksums': ['f54a78670fcd9960233bcc3b3dd359f395a71c0ced45a7be1cfeae19950ce6ff'], + 'skipsteps': ['configure'], + 'installopts': 'PREFIX=%(installdir)s', +} + +components = [ + (name, version, { + 'start_dir': 'mafft-%(version)s%(versionsuffix)s/core', + }), + ('%s Extensions' % name, version, { + 'start_dir': 'mafft-%(version)s%(versionsuffix)s/extensions', + }), +] + +sanity_check_paths = { + 'files': ['bin/mafft', 'libexec/mafft/mxscarnamod'], # mxscarnamod installed by MAFFT Extensions + 'dirs': ['libexec/mafft'], +} + +sanity_check_commands = ['mafft --version'] + +modextrapaths = {'MAFFT_BINARIES': 'libexec/mafft'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.07b-foss-2018b.eb b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07b-foss-2018b.eb similarity index 91% rename from easybuild/easyconfigs/m/MAGMA/MAGMA-1.07b-foss-2018b.eb rename to easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07b-foss-2018b.eb index dee8470d10e..66f3e941e15 100644 --- a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.07b-foss-2018b.eb +++ b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07b-foss-2018b.eb @@ -1,6 +1,6 @@ easyblock = 'MakeCp' -name = 'MAGMA' +name = 'MAGMA-gene-analysis' version = '1.07b' homepage = 'https://ctg.cncr.nl/software/magma' @@ -14,7 +14,7 @@ source_urls = [ 'https://ctg.cncr.nl/software/MAGMA/prog/', 'https://ctg.cncr.nl/software/MAGMA/prog/archive/', ] -sources = ['%(namelower)s_v%(version)s_source.zip'] +sources = ['magma_v%(version)s_source.zip'] checksums = ['b8f6c9c5b81cedec51b2e3daafe2519f02423a7d18321f5a91534461d40538f0'] buildopts = ' CXX=${CXX}' diff --git a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.07bb-GCC-8.3.0.eb b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07bb-GCC-8.3.0.eb similarity index 91% rename from easybuild/easyconfigs/m/MAGMA/MAGMA-1.07bb-GCC-8.3.0.eb rename to easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07bb-GCC-8.3.0.eb index 10a0faa8bf8..37a03a2d22d 100644 --- a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.07bb-GCC-8.3.0.eb +++ b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.07bb-GCC-8.3.0.eb @@ -1,6 +1,6 @@ easyblock = 'MakeCp' -name = 'MAGMA' +name = 'MAGMA-gene-analysis' version = '1.07bb' homepage = 'https://ctg.cncr.nl/software/magma' @@ -14,7 +14,7 @@ source_urls = [ 'https://ctg.cncr.nl/software/MAGMA/prog/', 'https://ctg.cncr.nl/software/MAGMA/prog/archive/', ] -sources = ['%(namelower)s_v%(version)s_source.zip'] +sources = ['magma_v%(version)s_source.zip'] checksums = ['c913b1bb03cb8cf78d55371128007d729a2439ad345d27b570b3ad598d3e1037'] buildopts = ' CXX=${CXX}' diff --git a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.09b-GCC-11.2.0.eb b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.09b-GCC-11.2.0.eb similarity index 92% rename from easybuild/easyconfigs/m/MAGMA/MAGMA-1.09b-GCC-11.2.0.eb rename to easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.09b-GCC-11.2.0.eb index eb16168b20f..c159f70ce0c 100644 --- a/easybuild/easyconfigs/m/MAGMA/MAGMA-1.09b-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/m/MAGMA-gene-analysis/MAGMA-gene-analysis-1.09b-GCC-11.2.0.eb @@ -1,6 +1,6 @@ easyblock = 'MakeCp' -name = 'MAGMA' +name = 'MAGMA-gene-analysis' version = '1.09b' homepage = 'https://ctg.cncr.nl/software/magma' @@ -14,7 +14,7 @@ source_urls = [ 'https://ctg.cncr.nl/software/MAGMA/prog/', 'https://ctg.cncr.nl/software/MAGMA/prog/archive/', ] -sources = ['%(namelower)s_v%(version)s_source.zip'] +sources = ['magma_v%(version)s_source.zip'] checksums = ['8af8673fa6c3cf60c2528a06783c20795d9daf4649481cd6e04feb68b91730e0'] buildopts = ' CXX=${CXX}' diff --git a/easybuild/easyconfigs/m/MAKER/MAKER-3.01.04-foss-2022a.eb b/easybuild/easyconfigs/m/MAKER/MAKER-3.01.04-foss-2022a.eb new file mode 100644 index 00000000000..6a6d50726d5 --- /dev/null +++ b/easybuild/easyconfigs/m/MAKER/MAKER-3.01.04-foss-2022a.eb @@ -0,0 +1,103 @@ +easyblock = 'Bundle' + +name = 'MAKER' +version = '3.01.04' + +homepage = 'https://yandell-lab.org/software/maker.html' +description = """ +MAKER is a portable and easily configurable genome annotation pipeline. Its +purpose is to allow smaller eukaryotic and prokaryotic genome projects to +independently annotate their genomes and to create genome databases. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Perl', '5.34.1'), + ('BioPerl', '1.7.8'), + ('BLAST+', '2.13.0'), + ('SNAP-HMM', '20221022'), + ('RepeatMasker', '4.1.4'), + ('Exonerate', '2.4.0'), + # optional: + ('AUGUSTUS', '3.5.0'), + ('GeneMark-ET', '4.71'), +] + +exts_defaultclass = 'PerlModule' +exts_filter = ("perldoc -lm %(ext_name)s ", "") + +_libdir = 'lib/perl5/site_perl/%(perlver)s/' + +exts_list = [ + ('Acme::Damn', '0.08', { + 'source_tmpl': 'Acme-Damn-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/I/IB/IBB'], + 'checksums': ['310d2d03ff912dcd42e4d946174099f41fe3a2dd57a497d6bd65baf1759b7e0e'], + }), + ('Sys::SigAction', '0.23', { + 'source_tmpl': 'Sys-SigAction-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/L/LB/LBAXTER'], + 'checksums': ['c4ef6c9345534031fcbbe2adc347fc7194d47afc945e7a44fac7e9563095d353'], + }), + ('forks', '0.36', { + 'source_tmpl': 'forks-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/R/RY/RYBSKEJ'], + 'checksums': ['61be24e44f4c6fea230e8354678beb5b7adcfefd909a47db8f0a251b0ab65993'], + }), + ('Perl::Unsafe::Signals', '0.03', { + 'source_tmpl': 'Perl-Unsafe-Signals-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/R/RG/RGARCIA'], + 'checksums': ['d311ae7d73e8d0c2346dfacb82aa952322e70cd928b09d502d739e60e35f829d'], + }), + ('Bit::Vector', '7.4', { + 'source_tmpl': 'Bit-Vector-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/S/ST/STBEY'], + 'checksums': ['3c6daa671fecfbc35f92a9385b563d65f50dfc6bdc8b4805f9ef46c0d035a926'], + }), + ('Inline::C', '0.82', { + 'source_tmpl': 'Inline-C-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/E/ET/ETJ'], + 'checksums': ['10fbcf1e158d1c8d77e1dd934e379165b126a45c13645ad0be9dc07d151dd0cc'], + }), + ('IO::All', '0.87', { + 'source_tmpl': 'IO-All-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/F/FR/FREW'], + 'checksums': ['54e21d250c0229127e30b77a3461e10077854ec244f26fb670f1b445ed4c4d5b'], + }), + ('IO::Prompt', '0.997004', { + 'source_tmpl': 'IO-Prompt-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/D/DC/DCONWAY'], + 'checksums': ['f17bb305ee6ac8b5b203e6d826eb940c4f3f6d6f4bfe719c3b3a225f46f58615'], + }), + (name, version, { + 'modulename': False, + 'postinstallcmds': [ + 'cp -a ../bin %(installdir)s/', + 'cp -an blib/lib/* ../lib/* %%(installdir)s/%s' % _libdir, + ], + 'source_tmpl': 'Version_%(version)s.tar.gz', + 'source_urls': ['https://github.com/Yandell-Lab/maker/archive/refs/tags/'], + 'start_dir': 'src', + 'checksums': ['b9513585c90dc88288e903aff87bfddc7a66a39ec2b79619465ca7d679021fa7'], + }), +] + +modextrapaths = { + 'PERL5LIB': _libdir, +} + +sanity_check_paths = { + 'files': [], + 'dirs': ['bin', _libdir], +} + +sanity_check_commands = [ + 'maker --help', + 'maker2zff --help', + 'fasta_tool', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MATIO/MATIO-1.5.23-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/MATIO/MATIO-1.5.23-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..d0ad0cc2dae --- /dev/null +++ b/easybuild/easyconfigs/m/MATIO/MATIO-1.5.23-GCCcore-11.3.0.eb @@ -0,0 +1,34 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2014-2015 The Cyprus Institute +# Authors:: Thekla Loizou +# License:: MIT/GPL +# +## +easyblock = 'ConfigureMake' + +name = 'MATIO' +version = '1.5.23' + +homepage = 'https://sourceforge.net/projects/matio/' +description = """matio is an C library for reading and writing Matlab MAT files.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [SOURCEFORGE_SOURCE] +sources = [SOURCELOWER_ZIP] +checksums = ['b3b29fb394e1cfa3f98cd57bac013c0cf7716ae7a085e398f2dfaff8f976f0c5'] + +preconfigopts = 'chmod +x configure && ' + +builddependencies = [('binutils', '2.38')] + +dependencies = [('zlib', '1.2.12')] + +sanity_check_paths = { + 'files': ['include/matio.h', 'bin/matdump', 'lib/libmatio.a'], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a-r3.eb b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a-r3.eb new file mode 100644 index 00000000000..83496da1920 --- /dev/null +++ b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a-r3.eb @@ -0,0 +1,28 @@ +name = 'MATLAB' +version = '2022a' +_update = '3' +versionsuffix = '-r%s' % _update + +homepage = 'https://www.mathworks.com/products/matlab' +description = """MATLAB is a high-level language and interactive environment + that enables you to perform computationally intensive tasks faster than with + traditional programming languages such as C, C++, and Fortran.""" + +toolchain = SYSTEM + +sources = ['R%s_Update_%s_Linux.iso' % (version, _update)] +checksums = ['7fabee86864e5ac2da4096c2c13dd712b19022ec3fa1c2cc3680df85f3f11e15'] + +java_options = '-Xmx2048m' + +osdependencies = [('p7zip-plugins', 'p7zip-full')] # for extracting iso-files + +# Use EB_MATLAB_KEY environment variable or uncomment and modify license key +# key = '00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000' + +# Use EB_MATLAB_LICENSE_SERVER and EB_MATLAB_LICENSE_SERVER_PORT environment variables or +# uncomment and modify the following variables for installation with floating license server +# license_file = 'my-license-file' +# license_server_port = 'XXXXX' + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a.eb b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a.eb new file mode 100644 index 00000000000..0e2c7e7f5aa --- /dev/null +++ b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022a.eb @@ -0,0 +1,26 @@ +name = 'MATLAB' +version = '2022a' + +homepage = 'https://www.mathworks.com/products/matlab' +description = """MATLAB is a high-level language and interactive environment + that enables you to perform computationally intensive tasks faster than with + traditional programming languages such as C, C++, and Fortran.""" + +toolchain = SYSTEM + +sources = ['R%(version)s_Linux.iso'] +checksums = ['0d998829fd8b030b83581ca3db414a494a8ad937ad2ed3efefc846a5033fd795'] + +java_options = '-Xmx2048m' + +osdependencies = [('p7zip-plugins', 'p7zip-full')] # for extracting iso-files + +# Use EB_MATLAB_KEY environment variable or uncomment and modify license key +# key = '00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000' + +# Use EB_MATLAB_LICENSE_SERVER and EB_MATLAB_LICENSE_SERVER_PORT environment variables or +# uncomment and modify the following variables for installation with floating license server +# license_file = 'my-license-file' +# license_server_port = 'XXXXX' + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MATLAB/MATLAB-2022b.eb b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022b.eb new file mode 100644 index 00000000000..0fce2dcfb9b --- /dev/null +++ b/easybuild/easyconfigs/m/MATLAB/MATLAB-2022b.eb @@ -0,0 +1,26 @@ +name = 'MATLAB' +version = '2022b' + +homepage = 'https://www.mathworks.com/products/matlab' +description = """MATLAB is a high-level language and interactive environment + that enables you to perform computationally intensive tasks faster than with + traditional programming languages such as C, C++, and Fortran.""" + +toolchain = SYSTEM + +sources = ['R%(version)s_Linux.iso'] +checksums = ['46ae2e0a8cf2806b361215ab0f4d60de53d77093f268f252763f53fe76515788'] + +java_options = '-Xmx2048m' + +osdependencies = [('p7zip-plugins', 'p7zip-full')] # for extracting iso-files + +# Use EB_MATLAB_KEY environment variable or uncomment and modify license key +# key = '00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000' + +# Use EB_MATLAB_LICENSE_SERVER and EB_MATLAB_LICENSE_SERVER_PORT environment variables or +# uncomment and modify the following variables for installation with floating license server +# license_file = 'my-license-file' +# license_server_port = 'XXXXX' + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MCL/MCL-14.137-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/MCL/MCL-14.137-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..a2182c376d3 --- /dev/null +++ b/easybuild/easyconfigs/m/MCL/MCL-14.137-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +easyblock = 'ConfigureMake' + +name = 'MCL' +version = '14.137' + +homepage = 'https://micans.org/mcl/' +description = """The MCL algorithm is short for the Markov Cluster Algorithm, a fast +and scalable unsupervised cluster algorithm for graphs (also known as networks) based +on simulation of (stochastic) flow in graphs. """ + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['http://micans.org/%(namelower)s/src/'] +sources = ['%(namelower)s-%(version_major)s-%(version_minor)s.tar.gz'] +checksums = [ + 'b5786897a8a8ca119eb355a5630806a4da72ea84243dba85b19a86f14757b497', # mcl-14-137.tar.gz +] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Perl', '5.34.1'), +] + +preconfigopts = 'export CFLAGS="$CFLAGS -fcommon" && ' +configopts = '--enable-blast ' + +fix_perl_shebang_for = ['bin/%s' % x for x in ['mclblastline', 'mclpipeline', 'mcxdeblast']] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['clm', 'clmformat', 'clxdo', 'mcl', 'mclblastline', 'mclcm', 'mclpipeline', 'mcx', + 'mcxarray', 'mcxassemble', 'mcxdeblast', 'mcxdump', 'mcxi', 'mcxload', 'mcxmap', + 'mcxrand', 'mcxsubs']], + 'dirs': ['share'] +} + +sanity_check_commands = ["mcl --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MCL/MCL-22.282-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/MCL/MCL-22.282-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..dec97557a82 --- /dev/null +++ b/easybuild/easyconfigs/m/MCL/MCL-22.282-GCCcore-11.3.0.eb @@ -0,0 +1,38 @@ +easyblock = 'ConfigureMake' + +name = 'MCL' +version = '22.282' + +homepage = 'https://micans.org/mcl/' +description = """The MCL algorithm is short for the Markov Cluster Algorithm, a fast +and scalable unsupervised cluster algorithm for graphs (also known as networks) based +on simulation of (stochastic) flow in graphs. """ + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['http://micans.org/%(namelower)s/src/'] +sources = ['%(namelower)s-%(version_major)s-%(version_minor)s.tar.gz'] +checksums = ['291f35837b6e852743bd87e499c5a46936125dcdf334f7747af92e88ac902183'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Perl', '5.34.1'), + ('cimfomfa', '22.273'), +] + +configopts = '--enable-rcl ' + +fix_perl_shebang_for = ['bin/*.pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['clm', 'clxdo', 'mcl', 'mcx', 'mcxarray', 'mcxdump', 'mcxi', + 'mcxload', 'mcxmap', 'mcxsubs', 'rcl', 'rcl-qc']], + 'dirs': ['share'] +} + +sanity_check_commands = ["mcl --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.4.2-foss-2022b.eb b/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.4.2-foss-2022b.eb new file mode 100644 index 00000000000..0d0fa57284c --- /dev/null +++ b/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.4.2-foss-2022b.eb @@ -0,0 +1,57 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonBundle' + +name = 'MDAnalysis' +version = '2.4.2' + +homepage = 'https://www.mdanalysis.org/' +description = """MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) +simulations in many popular formats.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), + ('matplotlib', '3.7.0'), + ('Biopython', '1.81'), + ('networkx', '3.0'), + ('tqdm', '4.64.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('mrcfile', '1.4.3', { + 'checksums': ['43c358c59ff8f583fc4dc2079a0099028719109ebf92066e388772bab389c5f5'], + }), + ('GridDataFormats', '1.0.1', { + 'modulename': 'gridData', + 'checksums': ['ad2c9ab7d672a6d8c426de7d083eee4f3e2b0bd59391675d30683c768ab83cc4'], + }), + ('gsd', '2.8.0', { + 'checksums': ['f2b031a26a7a5bee5f3940dc2f36c5a5b6670307b297c526adf2e26c1f5b46ae'], + }), + ('msgpack', '1.0.5', { + 'checksums': ['c075544284eadc5cddc70f4757331d99dcbc16b2bbd4849d15f8aae4cf36d31c'], + }), + ('mmtf-python', '1.1.3', { + 'modulename': 'mmtf', + 'checksums': ['12a02fe1b7131f0a2b8ce45b46f1e0cdd28b9818fe4499554c26884987ea0c32'], + }), + ('funcsigs', '1.0.2', { + 'checksums': ['a7bb0f2cf3a3fd1ab2732cb49eba4252c2af4240442415b4abce3b87022a8f50'], + }), + ('fasteners', '0.18', { + 'checksums': ['cb7c13ef91e0c7e4fe4af38ecaf6b904ec3f5ce0dda06d34924b6b74b869d953'], + }), + (name, version, { + 'modulename': 'MDAnalysis', + 'checksums': ['ae2ee5627391e73f74eaa3c547af3ec6ab8b040d27dedffe3a7ece8e0cd27636'], + }), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MEGAHIT/MEGAHIT-1.2.9-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/MEGAHIT/MEGAHIT-1.2.9-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..23927deb7b5 --- /dev/null +++ b/easybuild/easyconfigs/m/MEGAHIT/MEGAHIT-1.2.9-GCCcore-11.3.0.eb @@ -0,0 +1,44 @@ +easyblock = 'CMakeMake' + +name = 'MEGAHIT' +version = '1.2.9' + +homepage = 'https://github.com/voutcn/megahit' +description = """An ultra-fast single-node solution for large and complex +metagenomics assembly via succinct de Bruijn graph""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/voutcn/%(namelower)s/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['09026eb07cc4e2d24f58b0a13f7a826ae8bb73da735a47cb1cbe6e4693118852'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), + ('zlib', '1.2.12'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('bzip2', '1.0.8'), + ('gzip', '1.12'), +] + +sanity_check_paths = { + 'files': [ + 'bin/%(namelower)s', + 'bin/%(namelower)s_core', + 'bin/%(namelower)s_core_no_hw_accel', + 'bin/%(namelower)s_core_popcnt', + 'bin/%(namelower)s_toolkit', + ], + 'dirs': [], +} + +sanity_check_commands = [ + "megahit --version", + "megahit --test", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/METIS/METIS-5.1.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/m/METIS/METIS-5.1.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..03684045b7f --- /dev/null +++ b/easybuild/easyconfigs/m/METIS/METIS-5.1.0-GCCcore-12.2.0.eb @@ -0,0 +1,38 @@ +name = 'METIS' +version = '5.1.0' + +homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/metis/overview' + +description = """ + METIS is a set of serial programs for partitioning graphs, partitioning + finite element meshes, and producing fill reducing orderings for sparse + matrices. The algorithms implemented in METIS are based on the multilevel + recursive-bisection, multilevel k-way, and multi-constraint partitioning + schemes. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = [ + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis', + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/OLD', +] +sources = [SOURCELOWER_TAR_GZ] + +# We use 32bit for indices and 64bit for content +patches = ['%(name)s-%(version)s-use-doubles.patch'] + +checksums = [ + '76faebe03f6c963127dbb73c13eab58c9a3faeae48779f049066a21c087c5db2', # source + '7e38a3ec8f2b8e3d189239bade5b28c0dd1c564485050109164fa71a6a767c67', # patch +] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +configopts = ['', 'shared=1'] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MOABS/MOABS-1.3.9.6-gompi-2019b.eb b/easybuild/easyconfigs/m/MOABS/MOABS-1.3.9.6-gompi-2019b.eb index a653b96e11d..26a5aed8aa3 100644 --- a/easybuild/easyconfigs/m/MOABS/MOABS-1.3.9.6-gompi-2019b.eb +++ b/easybuild/easyconfigs/m/MOABS/MOABS-1.3.9.6-gompi-2019b.eb @@ -41,7 +41,7 @@ sanity_check_paths = { 'dirs': [] } sanity_check_commands = [ - "bsmap -h 2>&1 | grep 'bsmap \[options\]'", + r"bsmap -h 2>&1 | grep 'bsmap \[options\]'", "mcall -h | grep 'Allowed options'", "mcomp -h | grep 'Allowed options for methComp'", "moabs 2>&1 | grep 'Version : %(version)s'", diff --git a/easybuild/easyconfigs/m/MPFR/MPFR-4.2.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/m/MPFR/MPFR-4.2.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..b0eae5a885a --- /dev/null +++ b/easybuild/easyconfigs/m/MPFR/MPFR-4.2.0-GCCcore-12.2.0.eb @@ -0,0 +1,39 @@ +easyblock = 'ConfigureMake' + +name = 'MPFR' +version = '4.2.0' + +homepage = 'https://www.mpfr.org' + +description = """ + The MPFR library is a C library for multiple-precision floating-point + computations with correct rounding. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://www.mpfr.org/mpfr-%(version)s/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['691db39178e36fc460c046591e4b0f2a52c8f2b3ee6d750cc2eab25f1eaa999d'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('GMP', '6.2.1'), +] + +runtest = 'check' + +# copy libmpfr.so* to /lib to make sure that it is picked up by tests +# when EasyBuild is configured with --rpath, and clean up afterwards (let 'make install' do its job) +pretestopts = "mkdir -p %%(installdir)s/lib && cp -a src/.libs/libmpfr.%s* %%(installdir)s/lib && " % SHLIB_EXT +testopts = " && rm -r %(installdir)s/lib" + +sanity_check_paths = { + 'files': ['lib/libmpfr.%s' % SHLIB_EXT, 'include/mpfr.h'], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MUMmer/MUMmer-4.0.0rc1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/MUMmer/MUMmer-4.0.0rc1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..d078c854c66 --- /dev/null +++ b/easybuild/easyconfigs/m/MUMmer/MUMmer-4.0.0rc1-GCCcore-11.3.0.eb @@ -0,0 +1,36 @@ +# EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# sciCORE - University of Basel +# SIB Swiss Institute of Bioinformatics + +easyblock = 'ConfigureMake' + +name = 'MUMmer' +version = '4.0.0rc1' + +homepage = 'https://mummer.sourceforge.net/' + +description = """ + MUMmer is a system for rapidly aligning entire genomes, + whether in complete or draft form. AMOS makes use of it. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'openmp': True} + +source_urls = ['https://github.com/gmarcais/mummer/releases/download/v%(version)s/'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +checksums = ['85006adb2d6539c2f738c3e3bb14b58bb6f62cd6c6ca5ede884a87ae76e07d1d'] + +builddependencies = [('binutils', '2.38')] + +sanity_check_paths = { + 'files': ['bin/mummer', 'bin/annotate', 'bin/combineMUMs', 'bin/delta-filter', + 'bin/repeat-match', 'bin/show-aligns', 'bin/show-coords', + 'bin/show-tiling', 'bin/show-snps', 'bin/show-diff', 'bin/exact-tandems', + 'bin/mummerplot', 'bin/promer', 'bin/dnadiff', + ], + 'dirs': ['include', 'lib', 'libexec'], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MXNet/MXNet-0.9.3-foss-2016b-Python-2.7.12-R-3.3.3.eb b/easybuild/easyconfigs/m/MXNet/MXNet-0.9.3-foss-2016b-Python-2.7.12-R-3.3.3.eb index b2b5f4620d9..55b0a033ef8 100644 --- a/easybuild/easyconfigs/m/MXNet/MXNet-0.9.3-foss-2016b-Python-2.7.12-R-3.3.3.eb +++ b/easybuild/easyconfigs/m/MXNet/MXNet-0.9.3-foss-2016b-Python-2.7.12-R-3.3.3.eb @@ -2,7 +2,7 @@ name = 'MXNet' version = '0.9.3' versionsuffix = '-Python-%(pyver)s-R-%(rver)s' -homepage = 'http://mxnet.io/' +homepage = 'https://mxnet.io/' description = """Flexible and Efficient Library for Deep Learning""" toolchain = {'name': 'foss', 'version': '2016b'} @@ -30,7 +30,7 @@ checksums = [ dependencies = [ ('Python', '2.7.12'), - ('graphviz', '0.5.1', '-Python-%(pyver)s'), + ('graphviz-python', '0.5.1', '-Python-%(pyver)s'), ('OpenCV', '3.1.0'), ('R', '3.3.3', '-X11-20160819'), ] diff --git a/easybuild/easyconfigs/m/MaSuRCA/MaSuRCA-4.1.0-GCC-11.3.0.eb b/easybuild/easyconfigs/m/MaSuRCA/MaSuRCA-4.1.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..d86ebc68b08 --- /dev/null +++ b/easybuild/easyconfigs/m/MaSuRCA/MaSuRCA-4.1.0-GCC-11.3.0.eb @@ -0,0 +1,67 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2017 University of Geneva +# Authors:: Yann Sagon +# License:: MIT/GPL +# $Id$ +# +## + +easyblock = 'ConfigureMake' + +name = 'MaSuRCA' +version = '4.1.0' + +homepage = 'https://www.genome.umd.edu/masurca.html' +software_license = 'LicenseGPLv3' + +description = '''MaSuRCA is whole genome assembly software. It combines the efficiency of the de Bruijn graph + and Overlap-Layout-Consensus (OLC) approaches. MaSuRCA can assemble data sets containing + only short reads from Illumina sequencing or a mixture of short reads and long reads + (Sanger, 454, Pacbio and Nanopore).''' + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/alekseyzimin/masurca/releases/download/v%(version)s'] +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['15078e24c79fe5aabe42748d64f95d15f3fbd7708e84d88fc07c4b7f2e4b0902'] + +builddependencies = [('patchelf', '0.15.0')] + +dependencies = [ + ('libreadline', '8.1.2'), + ('Tcl', '8.6.12'), + ('Boost', '1.79.0'), + ('zlib', '1.2.12'), + ('Perl', '5.34.1'), + ('bzip2', '1.0.8'), +] + +buildopts = "install-special" +start_dir = "global-1" + +postinstallcmds = [ + # fix location of 'bin' in install prefix in runCA and runCA-dedupe scripts + # escaping single quotes within single quotes is tricky, so we use $'...' to use ANSI C-like escaping + "sed -i $'s|^$bin =.*|$bin = \"$ENV{\'EBROOTMASURCA\'}/bin\";|g' %(installdir)s/bin/runCA", + "sed -i $'s|^$bin =.*|$bin = \"$ENV{\'EBROOTMASURCA\'}/bin\";|g' %(installdir)s/bin/runCA-dedupe", + # fix hardcoded path in masurca script, just point back to 'bin' subdirectory instead + "sed -i 's@../CA8/Linux-amd64/bin@../bin@g' %(installdir)s/bin/masurca", + # commands to install built-in version of Flye + "cd ../Flye && make && cp -a ../Flye %(installdir)s", + # fix missing RPATH + "patchelf --force-rpath --set-rpath '$ORIGIN' %(installdir)s/bin/falcon_sense", +] + +sanity_check_paths = { + 'files': ['bin/masurca', 'Flye/bin/flye'], + 'dirs': ['include', 'lib'], +} + +sanity_check_commands = [ + "masurca --help", + "runCA --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/Maple/Maple-2022.1.eb b/easybuild/easyconfigs/m/Maple/Maple-2022.1.eb new file mode 100644 index 00000000000..7b1b8e51ca8 --- /dev/null +++ b/easybuild/easyconfigs/m/Maple/Maple-2022.1.eb @@ -0,0 +1,15 @@ +name = 'Maple' +version = '2022.1' + +homepage = 'http://www.maplesoft.com/products/maple/' +description = """Maple combines the world's most powerful mathematical computation engine with an intuitive, + 'clickable' user interface.""" + +toolchain = SYSTEM + +sources = ['%(name)s%(version)sLinuxX64Installer.run'] +checksums = ['9a1733030b26d9ed915ac638f218e897dc0d9307b2ef6238a723fc4f2da3c744'] + +license_server = 'license.example.com' + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.4.13-gompi-2019b.eb b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.4.13-gompi-2019b.eb index 0e511067f4c..3d259b0a537 100644 --- a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.4.13-gompi-2019b.eb +++ b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.4.13-gompi-2019b.eb @@ -9,7 +9,10 @@ Included engines: myISAM, Aria, InnoDB, RocksDB, TokuDB, OQGraph, Mroonga.""" toolchain = {'name': 'gompi', 'version': '2019b'} -source_urls = ['http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source'] +source_urls = [ + 'https://archive.mariadb.org/mariadb-%(version)s/source/', + 'http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source', +] sources = [SOURCELOWER_TAR_GZ] patches = ['MariaDB-10.1.13-link-rt-for-jemalloc.patch'] checksums = [ diff --git a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.5.8-GCC-10.2.0.eb b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.5.8-GCC-10.2.0.eb index 6fe1eb0f6cc..0b8c7c5e095 100644 --- a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.5.8-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.5.8-GCC-10.2.0.eb @@ -11,6 +11,7 @@ toolchain = {'name': 'GCC', 'version': '10.2.0'} local_pcre2_ver = '10.34' source_urls = [ + 'https://archive.mariadb.org/mariadb-%(version)s/source/', 'http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source', 'https://downloads.sourceforge.net/project/pcre/pcre2/%s/' % local_pcre2_ver, ] diff --git a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-10.3.0.eb b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-10.3.0.eb index 725b0d44831..9489b0bacd2 100644 --- a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-10.3.0.eb @@ -11,6 +11,7 @@ toolchain = {'name': 'GCC', 'version': '10.3.0'} local_pcre2_ver = '10.37' source_urls = [ + 'https://archive.mariadb.org/mariadb-%(version)s/source/', 'http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source', 'https://downloads.sourceforge.net/project/pcre/pcre2/%s/' % local_pcre2_ver, ] diff --git a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-11.2.0.eb b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-11.2.0.eb index c6e9f493935..aefe88e5390 100644 --- a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.6.4-GCC-11.2.0.eb @@ -9,7 +9,10 @@ Included engines: myISAM, Aria, InnoDB, RocksDB, TokuDB, OQGraph, Mroonga.""" toolchain = {'name': 'GCC', 'version': '11.2.0'} -source_urls = ['http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source'] +source_urls = [ + 'https://archive.mariadb.org/mariadb-%(version)s/source/', + 'http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source', +] sources = [SOURCELOWER_TAR_GZ] patches = ['MariaDB-10.1.13-link-rt-for-jemalloc.patch'] checksums = [ diff --git a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.9.3-GCC-11.3.0.eb b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.9.3-GCC-11.3.0.eb index 12a89338f1e..d090e5a8ce7 100644 --- a/easybuild/easyconfigs/m/MariaDB/MariaDB-10.9.3-GCC-11.3.0.eb +++ b/easybuild/easyconfigs/m/MariaDB/MariaDB-10.9.3-GCC-11.3.0.eb @@ -9,7 +9,10 @@ Included engines: myISAM, Aria, InnoDB, RocksDB, TokuDB, OQGraph, Mroonga.""" toolchain = {'name': 'GCC', 'version': '11.3.0'} -source_urls = ['http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source'] +source_urls = [ + 'https://archive.mariadb.org/mariadb-%(version)s/source/', + 'http://ftp.hosteurope.de/mirror/archive.mariadb.org/mariadb-%(version)s/source', +] sources = [SOURCELOWER_TAR_GZ] patches = ['MariaDB-10.1.13-link-rt-for-jemalloc.patch'] checksums = [ diff --git a/easybuild/easyconfigs/m/Mash/Mash-2.3-GCC-11.3.0.eb b/easybuild/easyconfigs/m/Mash/Mash-2.3-GCC-11.3.0.eb new file mode 100644 index 00000000000..157dc810cfd --- /dev/null +++ b/easybuild/easyconfigs/m/Mash/Mash-2.3-GCC-11.3.0.eb @@ -0,0 +1,48 @@ +# Contribution by +# DeepThought, Flinders University +# Updated to v2.2 +# R.QIAO + +easyblock = 'ConfigureMake' + +name = 'Mash' +version = '2.3' + +homepage = 'http://mash.readthedocs.org' +description = "Fast genome and metagenome distance estimation using MinHash" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'cstd': 'c++17'} + +source_urls = ['https://github.com/marbl/Mash/archive/'] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'Mash-2.2_fix-hardcoding.patch', + 'Mash-2.1_disable-memcpy-wrap.patch', + 'Mash-2.3_fix-GCC-11.patch', +] +checksums = [ + 'f96cf7305e010012c3debed966ac83ceecac0351dbbfeaa6cd7ad7f068d87fe1', # v2.3.tar.gz + '0c7315af727a06f408ab3ca69da0860fc671aa870b448a41a509b1e6d7027db5', # Mash-2.2_fix-hardcoding.patch + '40990cf3d192b533736374bc67a54dbd839d90b0310a0a66f994891da1f85b6e', # Mash-2.1_disable-memcpy-wrap.patch + '47a55459d4e8c57949648e0f33f3ffc3529563db0efe60f495fdec046f48d94e', # Mash-2.3_fix-GCC-11.patch +] + +builddependencies = [('Autotools', '20220317')] +dependencies = [ + ('CapnProto', '0.10.2'), + ('GSL', '2.7'), + ('zlib', '1.2.12'), +] + +preconfigopts = "./bootstrap.sh && " +configopts = "--with-capnp=$EBROOTCAPNPROTO --with-gsl=$EBROOTGSL" + +sanity_check_paths = { + 'files': ['bin/mash', 'lib/libmash.a'], + 'dirs': ['include/mash'], +} + +sanity_check_commands = ['mash --version'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/Mathematica/Mathematica-13.1.0.eb b/easybuild/easyconfigs/m/Mathematica/Mathematica-13.1.0.eb new file mode 100644 index 00000000000..29426ff5cb2 --- /dev/null +++ b/easybuild/easyconfigs/m/Mathematica/Mathematica-13.1.0.eb @@ -0,0 +1,15 @@ +name = 'Mathematica' +version = '13.1.0' + +homepage = 'https://www.wolfram.com/mathematica' +description = """Mathematica is a computational software program used in many scientific, engineering, mathematical +and computing fields.""" + +toolchain = SYSTEM + +sources = ['Mathematica_%(version)s_LINUX.sh'] +checksums = ['199c9462c971fcce1a148dcf8fd3acc37ff0efdfc9a7fe13de6444dbbee936e3'] + +license_server = 'license.example.com' + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/MaxQuant/MaxQuant-2.2.0.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/m/MaxQuant/MaxQuant-2.2.0.0-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..f12c0cf7c87 --- /dev/null +++ b/easybuild/easyconfigs/m/MaxQuant/MaxQuant-2.2.0.0-GCCcore-11.2.0.eb @@ -0,0 +1,43 @@ +easyblock = 'Tarball' + +name = 'MaxQuant' +version = '2.2.0.0' + +homepage = 'https://maxquant.org/maxquant' +description = """MaxQuant is a quantitative proteomics software package designed for analyzing large + mass-spectrometric data sets. It is specifically aimed at high-resolution MS data. Several labeling + techniques as well as label-free quantification are supported.""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +download_instructions = """ +To download the MaxQuant source tarball, register at: + https://www.maxquant.org/download_asset/maxquant/latest +You should receive a unique download URL via email. +""" + +sources = ['%(name)s_v%(version)s.zip'] +checksums = ['4a286f33b701d0c03045dbde937e342ec4ea9d75b4f76d27b7dc7daac9cc89ab'] + +dependencies = [('Mono', '6.12.0.122')] + +sanity_check_paths = { + 'files': ['%(name)s.exe', 'bin/%(name)sCmd.exe', 'bin/%(name)sGui.exe'], + 'dirs': [], +} + +sanity_check_commands = [ + ("mono $EBROOTMAXQUANT/bin/MaxQuantCmd.exe --version 2>&1 | grep -q %(version)s", ''), + ("mono $EBROOTMAXQUANT/bin/MaxQuantCmd.exe --help 2>&1 | grep -q USAGE", '')] + +modaliases = { + 'maxquantcmd': 'mono $EBROOTMAXQUANT/bin/%(name)sCmd.exe', + 'maxquantgui': 'mono $EBROOTMAXQUANT/bin/%(name)sGui.exe', +} + +modloadmsg = """ +To run MaxQuant in command-line mode: maxquantcmd + in GUI mode: maxquantgui +""" + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15-GCC-11.2.0.eb b/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15-GCC-11.2.0.eb new file mode 100644 index 00000000000..88b778ef482 --- /dev/null +++ b/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15-GCC-11.2.0.eb @@ -0,0 +1,44 @@ +easyblock = 'CMakeMake' + +name = 'MetaBAT' +version = '2.15' + +homepage = 'https://bitbucket.org/berkeleylab/metabat' +description = """MetaBAT: A robust statistical framework for +reconstructing genomes from metagenomic data""" + +toolchain = {'name': 'GCC', 'version': '11.2.0'} + +bitbucket_account = 'berkeleylab' +source_urls = [BITBUCKET_SOURCE] +sources = ['v%(version)s.tar.bz2'] +patches = [ + '%(name)s-%(version)s_use_eb_zlib_and_htslib_and_flags.patch', +] +checksums = [ + {'v2.15.tar.bz2': 'c6bf3a64bbb4e8a25cd10e115b9f277d768552d0b299ad3b81d7d95762c0bfe4'}, + {'MetaBAT-2.15_use_eb_zlib_and_htslib_and_flags.patch': + '28abeeb269dc1fb86d213a11a2c6f311e31702c14cef50f386e0649237689953'}, +] + +builddependencies = [ + ('CMake', '3.21.1'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('Boost', '1.77.0'), + ('HTSlib', '1.14'), + ('Perl', '5.34.0'), +] + +fix_perl_shebang_for = ['bin/*pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['aggregateBinDepths.pl', 'aggregateContigOverlapsByBin.pl', 'contigOverlaps', + 'jgi_summarize_bam_contig_depths', 'merge_depths.pl', 'metabat', 'runMetaBat.sh']], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15_use_eb_zlib_and_htslib_and_flags.patch b/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15_use_eb_zlib_and_htslib_and_flags.patch new file mode 100644 index 00000000000..d0ccfd3bcbe --- /dev/null +++ b/easybuild/easyconfigs/m/MetaBAT/MetaBAT-2.15_use_eb_zlib_and_htslib_and_flags.patch @@ -0,0 +1,80 @@ +Use EasyBuild versions of zlib and HTSlib instead of internal + +Åke Sandgren, 20230224 +diff -ru berkeleylab-metabat-0db17a40717d.orig/CMakeLists.txt berkeleylab-metabat-0db17a40717d/CMakeLists.txt +--- berkeleylab-metabat-0db17a40717d.orig/CMakeLists.txt 2020-01-04 21:14:21.000000000 +0100 ++++ berkeleylab-metabat-0db17a40717d/CMakeLists.txt 2023-02-24 16:31:12.180989564 +0100 +@@ -7,9 +7,20 @@ + + message("Installing ${CMAKE_BUILD_TYPE} MetaBAT into ${CMAKE_INSTALL_PREFIX}") + +-include(${CMAKE_ROOT}/Modules/ExternalProject.cmake) +-include(cmake/zlib.cmake) +-include(cmake/htslib.cmake) ++#include(${CMAKE_ROOT}/Modules/ExternalProject.cmake) ++#include(cmake/zlib.cmake) ++#include(cmake/htslib.cmake) ++ ++include(FindZLIB) ++ ++find_package(PkgConfig) ++pkg_check_modules(PKGC_HTSLIB htslib) ++if(PKGC_HTSLIB_FOUND) ++ set(HTSLIB_FOUND ${PKGC_HTSLIB_FOUND}) ++ set(HTSLIB_LIBRARIES "${PKGC_HTSLIB_LINK_LIBRARIES}") ++else() ++ message(ERROR "Can't find htslib") ++endif() + + set(CMAKE_CXX_STANDARD 11) + set(CMAKE_CXX_STANDARD_REQUIRED ON) +@@ -31,10 +42,10 @@ + # using AppleClang + elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU") + # using GCC +- if ("${CMAKE_BUILD_TYPE}" STREQUAL "Release") +- set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -mtune=native") +- set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -mtune=native") +- endif() ++# if ("${CMAKE_BUILD_TYPE}" STREQUAL "Release") ++# set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -mtune=native") ++# set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -mtune=native") ++# endif() + elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "Intel") + # using Intel C++ + endif() +Only in berkeleylab-metabat-0db17a40717d: .CMakeLists.txt.swp +diff -ru berkeleylab-metabat-0db17a40717d.orig/src/CMakeLists.txt berkeleylab-metabat-0db17a40717d/src/CMakeLists.txt +--- berkeleylab-metabat-0db17a40717d.orig/src/CMakeLists.txt 2020-01-04 21:14:21.000000000 +0100 ++++ berkeleylab-metabat-0db17a40717d/src/CMakeLists.txt 2023-02-24 16:42:42.035750712 +0100 +@@ -1,6 +1,6 @@ + # find and use Boost +-set(Boost_NO_BOOST_CMAKE ON) # for backwards comptibility of cmake and boost >= 1.70 +-set(Boost_USE_STATIC_LIBS ON) ++#set(Boost_NO_BOOST_CMAKE ON) # for backwards comptibility of cmake and boost >= 1.70 ++#set(Boost_USE_STATIC_LIBS ON) + find_package(Boost 1.55.0 COMPONENTS program_options filesystem system graph serialization iostreams REQUIRED) + include_directories( ${Boost_INCLUDE_DIRS} ) + +@@ -36,8 +36,8 @@ + foreach(target ${targets}) + + add_executable(${target} ${target}.cpp) +- add_dependencies(${target} htslib zlib check_git_repository) +- target_link_libraries(${target} ${zlib_LIB} ${Boost_LIBRARIES} ${EXTRALIBS} ) ++ #add_dependencies(${target} htslib zlib check_git_repository) ++ target_link_libraries(${target} ${ZLIB_LIBRARIES} ${Boost_LIBRARIES} ${EXTRALIBS} ) + + endforeach() + +@@ -48,8 +48,8 @@ + set(targets jgi_summarize_bam_contig_depths contigOverlaps) + foreach(target ${targets}) + add_executable(${target} ${target}.cpp) +- add_dependencies(${target} htslib zlib check_git_repository) +- target_link_libraries(${target} ${htslib_LIB} ${zlib_LIB} ${Boost_LIBRARIES} ) ++ #add_dependencies(${target} htslib zlib check_git_repository) ++ target_link_libraries(${target} ${HTSLIB_LIBRARIES} ${ZLIB_LIBRARIES} ${Boost_LIBRARIES} ) + endforeach() + + diff --git a/easybuild/easyconfigs/m/MetaEuk/MetaEuk-6-GCC-11.3.0.eb b/easybuild/easyconfigs/m/MetaEuk/MetaEuk-6-GCC-11.3.0.eb new file mode 100644 index 00000000000..3077d330680 --- /dev/null +++ b/easybuild/easyconfigs/m/MetaEuk/MetaEuk-6-GCC-11.3.0.eb @@ -0,0 +1,31 @@ +easyblock = 'CMakeMake' + +name = 'MetaEuk' +version = '6' +local_commit = 'a5d39d9' + +homepage = 'https://metaeuk.soedinglab.org' +description = """MetaEuk is a modular toolkit designed for large-scale gene discovery and annotation in eukaryotic + metagenomic contigs.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/soedinglab/%(namelower)s/archive'] +sources = ['%%(version)s-%s.tar.gz' % local_commit] +checksums = ['be19c26f5bdb7dcdd7bc48172105afecf19e5a2e5555edb3ba0c4aa0e4aac126'] + +builddependencies = [('CMake', '3.23.1')] + +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.12'), +] + +sanity_check_paths = { + 'files': ['bin/metaeuk'], + 'dirs': [], +} + +sanity_check_commands = ["metaeuk --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/Metaxa2/Metaxa2-2.2-gompi-2019a.eb b/easybuild/easyconfigs/m/Metaxa2/Metaxa2-2.2-gompi-2019a.eb index 767b61a3fb8..688e013bf5f 100644 --- a/easybuild/easyconfigs/m/Metaxa2/Metaxa2-2.2-gompi-2019a.eb +++ b/easybuild/easyconfigs/m/Metaxa2/Metaxa2-2.2-gompi-2019a.eb @@ -26,7 +26,7 @@ local_metaxa2_scripts = ['metaxa2', 'metaxa2_c', 'metaxa2_dbb', 'metaxa2_dc', 'm fix_perl_shebang_for = local_metaxa2_scripts postinstallcmds = [ - "sed -i 's/^\$plus = 0;/$plus = 1; # use blastn + blastdbcmd provided by BLAST+/g' %(installdir)s/metaxa2{,_c}", + r"sed -i 's/^\$plus = 0;/$plus = 1; # use blastn + blastdbcmd provided by BLAST+/g' %(installdir)s/metaxa2{,_c}", ] modextrapaths = {'PATH': ''} diff --git a/easybuild/easyconfigs/m/Miniconda3/Miniconda3-22.11.1-1.eb b/easybuild/easyconfigs/m/Miniconda3/Miniconda3-22.11.1-1.eb new file mode 100644 index 00000000000..9b74ed9e7b1 --- /dev/null +++ b/easybuild/easyconfigs/m/Miniconda3/Miniconda3-22.11.1-1.eb @@ -0,0 +1,17 @@ +easyblock = 'EB_Anaconda' + +name = 'Miniconda3' +version = '22.11.1-1' + +homepage = 'https://docs.conda.io/en/latest/miniconda.html' +description = """Miniconda is a free minimal installer for conda. It is a small, + bootstrap version of Anaconda that includes only conda, Python, the packages they + depend on, and a small number of other useful packages.""" + +toolchain = SYSTEM + +source_urls = ['https://repo.anaconda.com/miniconda/'] +sources = ['%(name)s-py38_%(version)s-Linux-x86_64.sh'] +checksums = ['473e5ecc8e078e9ef89355fbca21f8eefa5f9081544befca99867c7beac3150d'] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/m/MrBayes/MrBayes-3.2.7-gompi-2022a.eb b/easybuild/easyconfigs/m/MrBayes/MrBayes-3.2.7-gompi-2022a.eb new file mode 100644 index 00000000000..9ca8972d517 --- /dev/null +++ b/easybuild/easyconfigs/m/MrBayes/MrBayes-3.2.7-gompi-2022a.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'MrBayes' +version = '3.2.7' + +homepage = "https://nbisweden.github.io/MrBayes/" +description = """MrBayes is a program for Bayesian inference and model choice across + a wide range of phylogenetic and evolutionary models.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +source_urls = ['https://github.com/NBISweden/MrBayes/releases/download/v%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['39d9eb269969b501268d5c27f77687c6eaa2c71ccf15c724e6f330fc405f24b9'] + +dependencies = [ + ('libreadline', '8.1.2'), + ('beagle-lib', '4.0.0'), +] + +configopts = "--with-mpi --with-readline --with-beagle=$EBROOTBEAGLEMINLIB " + +sanity_check_paths = { + 'files': ['bin/mb'], + 'dirs': ['share'] +} + +sanity_check_commands = ['mb -h'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/MuPeXI/MuPeXI-1.2.0-foss-2018b-Perl-5.28.0-Python-2.7.15.eb b/easybuild/easyconfigs/m/MuPeXI/MuPeXI-1.2.0-foss-2018b-Perl-5.28.0-Python-2.7.15.eb index 4fcc2d91235..5c208fac172 100644 --- a/easybuild/easyconfigs/m/MuPeXI/MuPeXI-1.2.0-foss-2018b-Perl-5.28.0-Python-2.7.15.eb +++ b/easybuild/easyconfigs/m/MuPeXI/MuPeXI-1.2.0-foss-2018b-Perl-5.28.0-Python-2.7.15.eb @@ -30,9 +30,9 @@ dependencies = [ ] postinstallcmds = [ - 'sed -i -e "s|^MHC =.*|MHC = \$EBROOTNETMHCPAN/netMHCpan|" %(installdir)s/config.ini', - 'sed -i -e "s|^VEP =.*|VEP = \$EBROOTVEP/vep|" %(installdir)s/config.ini', - 'sed -i -e "s|^PM =.*|PM = \$EBROOTMUPEXI/bin/pepmatch_db_x86_64|" %(installdir)s/config.ini', + r'sed -i -e "s|^MHC =.*|MHC = \$EBROOTNETMHCPAN/netMHCpan|" %(installdir)s/config.ini', + r'sed -i -e "s|^VEP =.*|VEP = \$EBROOTVEP/vep|" %(installdir)s/config.ini', + r'sed -i -e "s|^PM =.*|PM = \$EBROOTMUPEXI/bin/pepmatch_db_x86_64|" %(installdir)s/config.ini', 'chmod +x %(installdir)s/bin/pepmatch_db_x86_64', ] diff --git a/easybuild/easyconfigs/m/MultiQC/MultiQC-1.14-foss-2022a.eb b/easybuild/easyconfigs/m/MultiQC/MultiQC-1.14-foss-2022a.eb new file mode 100644 index 00000000000..f52d4a6f601 --- /dev/null +++ b/easybuild/easyconfigs/m/MultiQC/MultiQC-1.14-foss-2022a.eb @@ -0,0 +1,85 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Adam Huffman +# The Francis Crick Institute +# Elements derived from work by Pablo Escobar +# sciCORE - University of Basel +# SIB Swiss Institute of Bioinformatics + +# Note that Click in Python 3 requires that you change your locale to unicode before invoking your Python script. +# See: https://click.palletsprojects.com/en/7.x/python3/ + +easyblock = 'PythonBundle' + +name = 'MultiQC' +version = '1.14' + +homepage = 'https://multiqc.info' +description = """Aggregate results from bioinformatics analyses across many samples into a single report. + + MultiQC searches a given directory for analysis logs and compiles an HTML report. It's a general + use tool, perfect for summarising the output from numerous bioinformatics tools.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('matplotlib', '3.5.2'), + ('PyYAML', '6.0'), + ('networkx', '2.8.4'), +] + +use_pip = True + +exts_list = [ + ('colormath', '3.0.0', { + 'checksums': ['3d4605af344527da0e4f9f504fad7ddbebda35322c566a6c72e28edb1ff31217'], + }), + ('spectra', '0.0.11', { + 'checksums': ['8eb362a5187cb63cee13cd01186799c0c791a3ad3bec57b279132e12521762b8'], + }), + ('Markdown', '3.4.1', { + 'checksums': ['3b809086bb6efad416156e00a0da66fe47618a5d6918dd688f53f40c8e4cfeff'], + }), + ('lzstring', '1.0.4', { + 'checksums': ['1afa61e598193fbcc211e0899f09a9679e33f9102bccc37fbfda0b7fef4d9ea2'], + }), + ('coloredlogs', '15.0.1', { + 'checksums': ['7c991aa71a4577af2f82600d8f8f3a89f936baeaf9b50a9c197da014e5bf16b0'], + }), + ('mdurl', '0.1.2', { + 'checksums': ['bb413d29f5eea38f31dd4754dd7377d4465116fb207585f97bf925588687c1ba'], + }), + ('markdown-it-py', '2.1.0', { + 'checksums': ['cf7e59fed14b5ae17c0006eff14a2d9a00ed5f3a846148153899a0224e2c07da'], + 'modulename': 'markdown_it', + }), + ('Pygments', '2.14.0', { + 'checksums': ['b3ed06a9e8ac9a9aae5a6f5dbe78a8a58655d17b43b93c078f094ddc476ae297'], + }), + ('rich', '13.3.1', { + 'checksums': ['125d96d20c92b946b983d0d392b84ff945461e5a06d3867e9f9e575f8697b67f'], + }), + ('commonmark', '0.9.1', { + 'checksums': ['452f9dc859be7f06631ddcb328b6919c67984aca654e5fefb3914d54691aed60'], + }), + ('humanfriendly', '10.0', { + 'checksums': ['6b0b831ce8f15f7300721aa49829fc4e83921a9a301cc7f606be6686a2288ddc'], + }), + ('rich-click', '1.6.1', { + 'checksums': ['f8ff96693ec6e261d1544e9f7d9a5811c5ef5d74c8adb4978430fc0dac16777e'], + }), + ('multiqc', version, { + 'checksums': ['dcbba405f0c9521ed2bbd7e8f7a9200643047311c9619878b81d167300149362'], + }), +] + +sanity_check_paths = { + 'files': ['bin/multiqc'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["multiqc --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/matplotlib/matplotlib-3.7.0-gfbf-2022b.eb b/easybuild/easyconfigs/m/matplotlib/matplotlib-3.7.0-gfbf-2022b.eb new file mode 100644 index 00000000000..a6b61895bce --- /dev/null +++ b/easybuild/easyconfigs/m/matplotlib/matplotlib-3.7.0-gfbf-2022b.eb @@ -0,0 +1,72 @@ +easyblock = 'PythonBundle' + +name = 'matplotlib' +version = '3.7.0' + +homepage = 'https://matplotlib.org' +description = """matplotlib is a python 2D plotting library which produces publication quality figures in a variety of + hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python + and ipython shell, web application servers, and six graphical user interface toolkits.""" + +toolchain = {'name': 'gfbf', 'version': '2022b'} + +builddependencies = [ + ('pkgconf', '1.9.3'), + ('cppy', '1.2.1'), +] + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), + ('libpng', '1.6.38'), + ('freetype', '2.12.1'), + ('Tkinter', '%(pyver)s'), + ('Pillow', '9.4.0'), + ('Qhull', '2020.2'), +] + +use_pip = True +sanity_pip_check = True + +# avoid that matplotlib downloads and builds its own copies of freetype and qhull +_fix_setup = "sed -e 's/#system_freetype = False/system_freetype = True/g' " +_fix_setup += "-e 's/#system_qhull = False/system_qhull = True/g' mplsetup.cfg.template >mplsetup.cfg && " + +_include_path = "export CPLUS_INCLUDE_PATH=$EBROOTFREETYPE/include/freetype2:${CPLUS_INCLUDE_PATH} && " + +exts_list = [ + ('fonttools', '4.38.0', { + 'modulename': 'fontTools', + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['2bb244009f9bf3fa100fc3ead6aeb99febe5985fa20afbfbaa2f8946c2fbdaf1'], + }), + ('Cycler', '0.11.0', { + 'modulename': 'cycler', + 'source_tmpl': 'cycler-%(version)s.tar.gz', + 'source_urls': ['https://pypi.python.org/packages/source/C/Cycler'], + 'checksums': ['9c87405839a19696e837b3b818fed3f5f69f16f1eec1a1ad77e043dcea9c772f'], + }), + ('kiwisolver', '1.4.4', { + 'source_urls': ['https://pypi.python.org/packages/source/k/kiwisolver'], + 'checksums': ['d41997519fcba4a1e46eb4a2fe31bc12f0ff957b2b81bac28db24744f333e955'], + }), + ('contourpy', '1.0.7', { + 'checksums': ['d8165a088d31798b59e91117d1f5fc3df8168d8b48c4acc10fc0df0d0bdbcc5e'], + }), + (name, version, { + 'preinstallopts': _fix_setup + _include_path, + 'source_urls': ['https://pypi.python.org/packages/source/m/matplotlib'], + 'checksums': ['8f6efd313430d7ef70a38a3276281cb2e8646b3a22b3b21eb227da20e15e6813'], + }), +] + +sanity_check_commands = [ + """python -c 'import matplotlib; matplotlib.use("Agg"); import matplotlib.pyplot' """, + "python -c 'from mpl_toolkits.mplot3d import Axes3D'", +] + +# use non-interactive plotting backend as default +# see https://matplotlib.org/tutorials/introductory/usage.html#what-is-a-backend +modextravars = {'MPLBACKEND': 'Agg'} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/m/methylartist/methylartist-1.2.6-foss-2021b.eb b/easybuild/easyconfigs/m/methylartist/methylartist-1.2.6-foss-2021b.eb new file mode 100755 index 00000000000..752857fd0d4 --- /dev/null +++ b/easybuild/easyconfigs/m/methylartist/methylartist-1.2.6-foss-2021b.eb @@ -0,0 +1,40 @@ +# This easyconfig was created by the BEAR Software team at the University of Birmingham. +easyblock = 'PythonBundle' + +name = 'methylartist' +version = '1.2.6' + +homepage = "https://github.com/adamewing/methylartist" +description = """Tools for plotting methylation data in various ways """ + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('bx-python', '0.8.13'), + ('matplotlib', '3.4.3'), + ('Pysam', '0.17.0'), + ('SciPy-bundle', '2021.10'), + ('Seaborn', '0.11.2'), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + (name, version, { + 'modulename': False, # there is no library to import + 'checksums': ['8647f59801e70a128b63b77ad1b824f61ade4201e23c04d19cd3e2bb74adaa6d'], + }), +] + +sanity_check_paths = { + 'files': ['bin/%(name)s'], + 'dirs': [], +} + +_submodules = ['', 'db-nanopolish', 'db-megalodon', 'db-custom', 'db-guppy', 'segmeth', 'segplot', 'locus', 'region', + 'composite', 'wgmeth', 'adjustcutoffs', 'scoredist'] +sanity_check_commands = ["%%(name)s %s --help" % x for x in _submodules] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/minimap2/minimap2-2.24-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/minimap2/minimap2-2.24-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..aea5a475d68 --- /dev/null +++ b/easybuild/easyconfigs/m/minimap2/minimap2-2.24-GCCcore-11.3.0.eb @@ -0,0 +1,53 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Adam Huffman +# DeepThought, Flinders University +# Updated to 2.22 +# R.QIAO + +easyblock = 'MakeCp' + +name = 'minimap2' +version = '2.24' + +homepage = 'https://github.com/lh3/minimap2' +description = """Minimap2 is a fast sequence mapping and alignment +program that can find overlaps between long noisy reads, or map long +reads or their assemblies to a reference genome optionally with detailed +alignment (i.e. CIGAR). At present, it works efficiently with query +sequences from a few kilobases to ~100 megabases in length at an error +rate ~15%. Minimap2 outputs in the PAF or the SAM format. On limited +test data sets, minimap2 is over 20 times faster than most other +long-read aligners. It will replace BWA-MEM for long reads and contig +alignment.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/lh3/%(name)s/releases/download/v%(version)s/'] +sources = ['%(name)s-%(version)s.tar.bz2'] +checksums = ['9dd4c31ff082182948944bcdad6d328f64f09295d10547d72eba24189880a615'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [('zlib', '1.2.12')] + +buildopts = 'CC="${CC}" CFLAGS="${CFLAGS}" INCLUDES="${CPPFLAGS}"' + +files_to_copy = [ + (['%(name)s'], 'bin'), + (['lib%(name)s.a'], 'lib'), + (['*.h'], 'include'), + 'LICENSE.txt', 'NEWS.md', 'README.md', + (['%(name)s.1'], 'share/man/man1') +] + +sanity_check_paths = { + 'files': ['bin/%(name)s', 'lib/lib%(name)s.a'], + 'dirs': ['include'] +} + +sanity_check_commands = [ + "minimap2 --help", + "cd %(builddir)s/minimap2-%(version)s && minimap2 -a test/MT-human.fa test/MT-orang.fa > test.sam", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/mm-common/mm-common-1.0.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/mm-common/mm-common-1.0.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..f479bea36ff --- /dev/null +++ b/easybuild/easyconfigs/m/mm-common/mm-common-1.0.5-GCCcore-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'MesonNinja' + +name = 'mm-common' +version = '1.0.5' + +homepage = 'https://gitlab.gnome.org/GNOME/mm-common' +description = """The mm-common module provides the build infrastructure and +utilities shared among the GNOME C++ binding libraries.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [FTPGNOME_SOURCE] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['705c6d29f4116a29bde4e36cfc1b046c92b6ef8c6dae4eaec85018747e6da5aa'] + +builddependencies = [ + ('binutils', '2.38'), + ('Meson', '0.62.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +sanity_check_paths = { + 'files': ['bin/mm-common-get', 'bin/mm-common-prepare', 'share/pkgconfig/mm-common-util.pc'], + 'dirs': ['share/man/man1'], +} + +sanity_check_commands = ["mm-common-prepare --help"] + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.3-intel-2018a.eb b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.3-intel-2018a.eb index bc95d9fb6a5..5987627dfb1 100644 --- a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.3-intel-2018a.eb +++ b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.3-intel-2018a.eb @@ -31,7 +31,8 @@ dependencies = [ extract_sources = True install_cmd = "cd %(builddir)s/hts-nim-*/ && nimble install --nimbleDir:%(installdir)s --verbose -y && " -install_cmd += "cd ../mosdepth-*/ && sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " +install_cmd += "cd ../mosdepth-*/ && " +install_cmd += r"sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " install_cmd += "nimble install --nimbleDir:%(installdir)s --verbose -y" sanity_check_paths = { diff --git a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.4-foss-2018b.eb b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.4-foss-2018b.eb index 874148bc3fc..b39e6fdc879 100644 --- a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.4-foss-2018b.eb +++ b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.2.4-foss-2018b.eb @@ -31,7 +31,8 @@ dependencies = [ extract_sources = True install_cmd = "cd %(builddir)s/hts-nim-*/ && nimble install --nimbleDir:%(installdir)s --verbose -y && " -install_cmd += "cd ../mosdepth-*/ && sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " +install_cmd += "cd ../mosdepth-*/ && " +install_cmd += r"sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " install_cmd += "nimble install --nimbleDir:%(installdir)s --verbose -y" sanity_check_paths = { diff --git a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.3.3-GCC-11.2.0.eb b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.3.3-GCC-11.2.0.eb index 6637f1b8cb1..0a692c1b4e0 100644 --- a/easybuild/easyconfigs/m/mosdepth/mosdepth-0.3.3-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/m/mosdepth/mosdepth-0.3.3-GCC-11.2.0.eb @@ -35,7 +35,8 @@ dependencies = [ extract_sources = True install_cmd = "cd %(builddir)s/hts-nim-*/ && nimble install --nimbleDir:%(installdir)s --verbose -y && " -install_cmd += "cd ../mosdepth-*/ && sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " +install_cmd += "cd ../mosdepth-*/ && " +install_cmd += r"sed -i 's/0\.2\.2/%(version)s/g' mosdepth.nimble && " install_cmd += "nimble install --nimbleDir:%(installdir)s --verbose -y" sanity_check_paths = { diff --git a/easybuild/easyconfigs/m/motif/motif-2.3.8-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/motif/motif-2.3.8-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..8f4a300dbef --- /dev/null +++ b/easybuild/easyconfigs/m/motif/motif-2.3.8-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +easyblock = 'ConfigureMake' + +name = 'motif' +version = '2.3.8' + +homepage = 'https://motif.ics.com/' +description = """Motif refers to both a graphical user interface (GUI) specification and the widget toolkit for building + applications that follow that specification under the X Window System on Unix and other POSIX-compliant systems. + It was the standard toolkit for the Common Desktop Environment and thus for Unix.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['859b723666eeac7df018209d66045c9853b50b4218cecadb794e2359619ebce7'] + +builddependencies = [ + ('Autotools', '20220317'), + ('flex', '2.6.4'), + ('Bison', '3.8.2'), + ('binutils', '2.38'), + ('util-linux', '2.38'), +] + +dependencies = [ + ('X11', '20220504'), + ('libpng', '1.6.37'), + ('freetype', '2.12.1'), + ('libjpeg-turbo', '2.1.3'), + ('bzip2', '1.0.8'), +] + +# makefile is not parallel safe +parallel = 1 + +sanity_check_paths = { + 'files': ['lib/libMrm.a', 'lib/libUil.a', 'lib/libXm.a', 'bin/mwm', 'bin/uil', 'bin/xmbind'], + 'dirs': ['include/Mrm', 'include/uil', 'include/X11', 'include/Xm'], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.4-gompi-2022b.eb b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.4-gompi-2022b.eb new file mode 100644 index 00000000000..3f9abaa0895 --- /dev/null +++ b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.4-gompi-2022b.eb @@ -0,0 +1,25 @@ +easyblock = 'PythonBundle' + +name = 'mpi4py' +version = '3.1.4' + +homepage = 'https://github.com/mpi4py/mpi4py' +description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for + the Python programming language, allowing any Python program to exploit multiple processors.""" + +toolchain = {'name': 'gompi', 'version': '2022b'} + +dependencies = [ + ('Python', '3.10.8'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['17858f2ebc623220d0120d1fa8d428d033dde749c4bc35b33d81a66ad7f93480'], + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.2.0.eb b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.2.0.eb new file mode 100644 index 00000000000..60b2d1678dc --- /dev/null +++ b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.2.0.eb @@ -0,0 +1,43 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Author: Adam Huffman +# adam.huffman@crick.ac.uk +# The Francis Crick Institute + +easyblock = 'PythonPackage' + +name = 'mpmath' +version = '1.2.1' + +homepage = 'https://mpmath.org/' +description = """mpmath can be used as an arbitrary-precision substitute for Python's float/complex + types and math/cmath modules, but also does much more advanced mathematics. Almost any calculation + can be performed just as well at 10-digit or 1000-digit precision, with either real or complex + numbers, and in many cases mpmath implements efficient algorithms that scale well for extremely + high precision work.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'] + +builddependencies = [ + ('binutils', '2.35') +] + +dependencies = [ + ('Python', '3.8.6'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +runtest = 'python -c "import mpmath; mpmath.runtests();"' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.3.0.eb b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.3.0.eb new file mode 100644 index 00000000000..227ab3c7395 --- /dev/null +++ b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-10.3.0.eb @@ -0,0 +1,43 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Author: Adam Huffman +# adam.huffman@crick.ac.uk +# The Francis Crick Institute + +easyblock = 'PythonPackage' + +name = 'mpmath' +version = '1.2.1' + +homepage = 'https://mpmath.org/' +description = """mpmath can be used as an arbitrary-precision substitute for Python's float/complex + types and math/cmath modules, but also does much more advanced mathematics. Almost any calculation + can be performed just as well at 10-digit or 1000-digit precision, with either real or complex + numbers, and in many cases mpmath implements efficient algorithms that scale well for extremely + high precision work.""" + +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'] + +builddependencies = [ + ('binutils', '2.36.1') +] + +dependencies = [ + ('Python', '3.9.5'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +runtest = 'python -c "import mpmath; mpmath.runtests();"' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.2.0.eb b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..1a49bd05c79 --- /dev/null +++ b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.2.0.eb @@ -0,0 +1,45 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Author: Adam Huffman +# adam.huffman@crick.ac.uk +# The Francis Crick Institute + +easyblock = 'PythonPackage' + +name = 'mpmath' +version = '1.2.1' + +homepage = 'https://mpmath.org/' +description = """mpmath can be used as an arbitrary-precision substitute for Python's float/complex + types and math/cmath modules, but also does much more advanced mathematics. Almost any calculation + can be performed just as well at 10-digit or 1000-digit precision, with either real or complex + numbers, and in many cases mpmath implements efficient algorithms that scale well for extremely + high precision work.""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'] + +builddependencies = [ + ('binutils', '2.37') +] + +dependencies = [ + ('Python', '3.9.6'), +] + +download_dep_fail = True + +use_pip = True + +sanity_pip_check = True + +runtest = 'python -c "import mpmath; mpmath.runtests();"' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..c1483102bdd --- /dev/null +++ b/easybuild/easyconfigs/m/mpmath/mpmath-1.2.1-GCCcore-11.3.0.eb @@ -0,0 +1,43 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Author: Adam Huffman +# adam.huffman@crick.ac.uk +# The Francis Crick Institute + +easyblock = 'PythonPackage' + +name = 'mpmath' +version = '1.2.1' + +homepage = 'https://mpmath.org/' +description = """mpmath can be used as an arbitrary-precision substitute for Python's float/complex + types and math/cmath modules, but also does much more advanced mathematics. Almost any calculation + can be performed just as well at 10-digit or 1000-digit precision, with either real or complex + numbers, and in many cases mpmath implements efficient algorithms that scale well for extremely + high precision work.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'] + +builddependencies = [ + ('binutils', '2.38') +] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +runtest = 'python -c "import mpmath; mpmath.runtests();"' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/m/msprime/msprime-1.2.0-foss-2021b.eb b/easybuild/easyconfigs/m/msprime/msprime-1.2.0-foss-2021b.eb new file mode 100644 index 00000000000..5702b7fae25 --- /dev/null +++ b/easybuild/easyconfigs/m/msprime/msprime-1.2.0-foss-2021b.eb @@ -0,0 +1,58 @@ +easyblock = 'PythonBundle' + +name = 'msprime' +version = '1.2.0' + +homepage = 'https://msprime.readthedocs.io' +description = "msprime is a coalescent simulator and library for processing tree-based genetic data." + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), # for numpy + ('GSL', '2.7'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('svgwrite', '1.4.3', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['a8fbdfd4443302a6619a7f76bc937fc683daf2628d9b737c891ec08b8ce524c3'], + }), + ('tskit', '0.5.4', { + 'checksums': ['be1a6381c72a95f0011bea26ca317e1b4503b8d2dcd87096c68aa16c8946c6fe'], + }), + ('ruamel.yaml.clib', '0.2.7', { + 'modulename': False, + 'checksums': ['1f08fd5a2bea9c4180db71678e850b995d2a5f4537be0e94557668cf0f5f9497'], + }), + ('ruamel.yaml', '0.17.21', { + 'checksums': ['8b7ce697a2f212752a35c1ac414471dc16c424c9573be4926b56ff3f5d23b7af'], + }), + ('demes', '0.2.2', { + 'checksums': ['8eebe4b236b2d19e057228892f5b5f53f3e0d127ca9128efead1728a65115dac'], + }), + ('newick', '1.6.0', { + 'checksums': ['5610335826c0afd35afe66ebbacba0881e69f25097418c2f08456be629be6eac'], + }), + (name, version, { + 'checksums': ['60025ad9fd30d827a72ae6e760b6cff07a1d0e169b2c1da1024cb0fc23e4a7aa'], + }), +] + +sanity_check_paths = { + 'files': ['bin/msp', 'bin/mspms', 'bin/tskit', 'bin/demes'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'demes --help', + 'tskit --help', + 'msp --help', + 'mspms --help', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2022a.eb b/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2022a.eb new file mode 100644 index 00000000000..de664d681d9 --- /dev/null +++ b/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2022a.eb @@ -0,0 +1,31 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 +easyblock = 'PythonBundle' + +name = 'mygene' +version = '3.2.2' + +homepage = 'https://github.com/biothings/mygene.py' +description = "Python Client for MyGene.Info services." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +use_pip = True + +exts_list = [ + ('biothings_client', '0.2.6', { + 'checksums': ['84d9d577b8fb3963a2fa71c5a13b10411566f3bc2e8ba67bb15de9d2ced08c2d'], + }), + (name, version, { + 'checksums': ['e729cabbc28cf5afb221bca1ab637883b375cb1a3e2f067587ec79f71affdaea'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/NAMD/NAMD-2.11-intel-2016a-mpi.eb b/easybuild/easyconfigs/n/NAMD/NAMD-2.11-intel-2016a-mpi.eb index 8e28254ee82..a6d7581291b 100644 --- a/easybuild/easyconfigs/n/NAMD/NAMD-2.11-intel-2016a-mpi.eb +++ b/easybuild/easyconfigs/n/NAMD/NAMD-2.11-intel-2016a-mpi.eb @@ -22,6 +22,6 @@ charm_arch = 'mpi-linux-x86_64' namd_cfg_opts = " --with-tcl --tcl-prefix $EBROOTTCL " -prebuildopts = 'echo "TCLLIB=-L\$(TCLDIR)/lib -ltcl8.6 -ldl -lpthread" >> Make.config && ' +prebuildopts = r'echo "TCLLIB=-L\$(TCLDIR)/lib -ltcl8.6 -ldl -lpthread" >> Make.config && ' moduleclass = 'chem' diff --git a/easybuild/easyconfigs/n/NAMD/NAMD-2.14-foss-2020b-mpi.eb b/easybuild/easyconfigs/n/NAMD/NAMD-2.14-foss-2020b-mpi.eb new file mode 100644 index 00000000000..69bd6e602f4 --- /dev/null +++ b/easybuild/easyconfigs/n/NAMD/NAMD-2.14-foss-2020b-mpi.eb @@ -0,0 +1,29 @@ +name = 'NAMD' +version = '2.14' +versionsuffix = '-mpi' + +homepage = 'https://www.ks.uiuc.edu/Research/namd/' +description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of + large biomolecular systems.""" + +toolchain = {'name': 'foss', 'version': '2020b'} +toolchainopts = {'usempi': True, 'openmp': False, 'pic': True} + +source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/'] +sources = ['%(name)s_%(version)s_Source.tar.gz'] +patches = ['%(name)s-%(version)s-use_system_mremap_decl.patch'] +checksums = [ + '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235', # NAMD_2.14_Source.tar.gz + 'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2', # NAMD-2.14-use_system_mremap_decl.patch +] + +dependencies = [ + ('tcsh', '6.22.03'), + ('Tcl', '8.6.10'), +] + +# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try. +charm_arch = 'mpi-linux-x86_64' +charm_extra_cxxflags = '-fpermissive' + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/n/NAMD/NAMD-2.14-fosscuda-2020b.eb b/easybuild/easyconfigs/n/NAMD/NAMD-2.14-fosscuda-2020b.eb new file mode 100644 index 00000000000..bb7d42b87f0 --- /dev/null +++ b/easybuild/easyconfigs/n/NAMD/NAMD-2.14-fosscuda-2020b.eb @@ -0,0 +1,32 @@ +name = 'NAMD' +version = '2.14' + +homepage = 'https://www.ks.uiuc.edu/Research/namd/' +description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of + large biomolecular systems.""" + +toolchain = {'name': 'fosscuda', 'version': '2020b'} +toolchainopts = {'usempi': False, 'openmp': False, 'pic': True} + +source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/'] +sources = [{'filename': 'NAMD_%(version)s_Source.tar.gz'}] +patches = [ + "%(name)s-%(version)s_Linux-POWER-cuda.patch", + "%(name)s-%(version)s-use_system_mremap_decl.patch" +] +checksums = [ + '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235', # NAMD_2.14_Source.tar.gz + 'db4aeb482dfa805c859ea18940026395763169e0257401ee5341ca550029031c', # NAMD-2.14_Linux-POWER-cuda.patch + 'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2', # NAMD-2.14-use_system_mremap_decl.patch +] + +# support for GCC 8+ on POWER +dependencies = [ + ('tcsh', '6.22.03'), + ('Tcl', '8.6.10'), +] + +charm_arch = "multicore-linux-%(arch)s" +charm_extra_cxxflags = '-fpermissive' + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/n/NCO/NCO-5.1.3-foss-2022a.eb b/easybuild/easyconfigs/n/NCO/NCO-5.1.3-foss-2022a.eb new file mode 100644 index 00000000000..b5ad1e4bdae --- /dev/null +++ b/easybuild/easyconfigs/n/NCO/NCO-5.1.3-foss-2022a.eb @@ -0,0 +1,44 @@ +easyblock = 'ConfigureMake' + +name = 'NCO' +version = '5.1.3' + +homepage = "https://github.com/nco/nco" +description = """The NCO toolkit manipulates and analyzes data stored in netCDF-accessible formats, +including DAP, HDF4, and HDF5.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/nco/nco/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['f6766627dab3f067c88f2cd713e3058c324ea4f900fabf9755bdd8918c32de7b'] + +builddependencies = [ + ('Bison', '3.8.2'), + ('flex', '2.6.4'), +] + +dependencies = [ + ('UDUNITS', '2.2.28'), + ('expat', '2.4.8'), + ('ANTLR', '2.7.7', '-Java-11'), + ('libdap', '3.20.11'), + ('GSL', '2.7'), + ('netCDF', '4.9.0'), + ('ESMF', '8.3.0'), # ncremap needs ESMF_RegridWeightGen +] + +configopts = "--enable-nco_cplusplus" + +sanity_check_paths = { + 'files': ['bin/nc%s' % x for x in ('ap2', 'atted', 'bo', 'diff', 'ea', 'ecat', 'es', + 'flint', 'ks', 'pdq', 'ra', 'rcat', 'rename', 'wa')] + + ['lib/libnco.a', 'lib/libnco.%s' % SHLIB_EXT, 'lib/libnco_c++.a', 'lib/libnco_c++.%s' % SHLIB_EXT], + 'dirs': ['include'], +} +sanity_check_commands = [ + "ncks -O -7 --cnk_dmn time,10 " + "%(builddir)s/%(namelower)s-%(version)s/data/in.nc %(builddir)s/%(namelower)s-%(version)s/data/in4.cdl" +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/NECI/NECI-20220711-foss-2022a.eb b/easybuild/easyconfigs/n/NECI/NECI-20220711-foss-2022a.eb index 71c70f8ab4a..91ea5a5d835 100644 --- a/easybuild/easyconfigs/n/NECI/NECI-20220711-foss-2022a.eb +++ b/easybuild/easyconfigs/n/NECI/NECI-20220711-foss-2022a.eb @@ -19,7 +19,11 @@ sources = [{ }, 'filename': SOURCE_TAR_GZ, }] -checksums = [None] +patches = ['NECI-20220711_fix-cmake-print-summary.patch'] +checksums = [ + None, + 'e189f1b3991b28502dbd8285a04784e7e422d0a9e01e3f28025d0458b479af2d', +] builddependencies = [ ('CMake', '3.23.1'), diff --git a/easybuild/easyconfigs/n/NECI/NECI-20220711_fix-cmake-print-summary.patch b/easybuild/easyconfigs/n/NECI/NECI-20220711_fix-cmake-print-summary.patch new file mode 100644 index 00000000000..000e4879148 --- /dev/null +++ b/easybuild/easyconfigs/n/NECI/NECI-20220711_fix-cmake-print-summary.patch @@ -0,0 +1,15 @@ +If the _content passed to the box_side macro is too long then it fails +Patch by Simon Branford (University of Birmingham) +--- cmake/neci_print_summary.cmake.orig 2023-01-28 12:12:05.844153000 +0000 ++++ cmake/neci_print_summary.cmake 2023-01-28 12:12:26.698259000 +0000 +@@ -28,9 +28,7 @@ + feature_summary( WHAT ALL INCLUDE_QUIET_PACKAGES) + + macro( box_side _content ) +- string( LENGTH "${_content}" _len ) +- string( SUBSTRING " |" ${_len} -1 _box_tail ) +- message( STATUS " | ${_content}${_box_tail}" ) ++ message( STATUS " | ${_content} |" ) + endmacro() + + string(TIMESTAMP _time "%Y-%m-%d %H:%M") diff --git a/easybuild/easyconfigs/n/ncl/ncl-2.1.18-GCC-8.2.0-2.31.1.eb b/easybuild/easyconfigs/n/NEXUS-CL/NEXUS-CL-2.1.18-GCC-8.2.0-2.31.1.eb similarity index 75% rename from easybuild/easyconfigs/n/ncl/ncl-2.1.18-GCC-8.2.0-2.31.1.eb rename to easybuild/easyconfigs/n/NEXUS-CL/NEXUS-CL-2.1.18-GCC-8.2.0-2.31.1.eb index 51cd62e4229..21f7ae1e74b 100644 --- a/easybuild/easyconfigs/n/ncl/ncl-2.1.18-GCC-8.2.0-2.31.1.eb +++ b/easybuild/easyconfigs/n/NEXUS-CL/NEXUS-CL-2.1.18-GCC-8.2.0-2.31.1.eb @@ -1,16 +1,16 @@ easyblock = 'ConfigureMake' -name = 'ncl' +name = 'NEXUS-CL' version = '2.1.18' -homepage = 'http://ncl.sourceforge.net/' +homepage = 'https://ncl.sourceforge.net/' description = """The NEXUS Class Library is a C++ library for parsing NEXUS files.""" toolchain = {'name': 'GCC', 'version': '8.2.0-2.31.1'} toolchainopts = {'pic': True} -source_urls = [SOURCEFORGE_SOURCE] -sources = [SOURCE_TAR_GZ] +source_urls = ['https://download.sourceforge.net/ncl'] +sources = ['ncl-%(version)s.tar.gz'] checksums = ['6e792ede614f6969a0cd342fea1505b4ea3e3e4c0f50a1c0c16a3af67bfe9737'] builddependencies = [('Autotools', '20180311')] @@ -19,7 +19,7 @@ preconfigopts = 'CPPFLAGS=-DNCL_CONST_FUNCS ' sanity_check_paths = { 'files': ["bin/%s" % local_binfile for local_binfile in ["NCLconverter", "NEXUSnormalizer", "NEXUSvalidator"]] + - ["lib/%(name)s/lib%(name)s.so"], + ["lib/ncl/libncl.so"], 'dirs': [], } diff --git a/easybuild/easyconfigs/n/NLopt/NLopt-2.7.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/n/NLopt/NLopt-2.7.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..68952817fe2 --- /dev/null +++ b/easybuild/easyconfigs/n/NLopt/NLopt-2.7.1-GCCcore-12.2.0.eb @@ -0,0 +1,33 @@ +easyblock = 'CMakeMake' + +name = 'NLopt' +version = '2.7.1' + +homepage = 'http://ab-initio.mit.edu/wiki/index.php/NLopt' +description = """ NLopt is a free/open-source library for nonlinear optimization, + providing a common interface for a number of different free optimization routines + available online as well as original implementations of various other algorithms. """ + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/stevengj/nlopt/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['db88232fa5cef0ff6e39943fc63ab6074208831dc0031cf1545f6ecd31ae2a1a'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('binutils', '2.39'), +] + +configopts = [ + '-DBUILD_SHARED_LIBS=ON', + '-DBUILD_SHARED_LIBS=OFF' +] + +sanity_check_paths = { + 'files': ['lib/libnlopt.a', 'lib/libnlopt.%s' % SHLIB_EXT, 'include/nlopt.h'], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/n/NOVOPlasty/NOVOPlasty-3.7-GCCcore-8.3.0.eb b/easybuild/easyconfigs/n/NOVOPlasty/NOVOPlasty-3.7-GCCcore-8.3.0.eb index 7ff97151c06..be4fc2322f3 100644 --- a/easybuild/easyconfigs/n/NOVOPlasty/NOVOPlasty-3.7-GCCcore-8.3.0.eb +++ b/easybuild/easyconfigs/n/NOVOPlasty/NOVOPlasty-3.7-GCCcore-8.3.0.eb @@ -25,7 +25,7 @@ sanity_check_paths = { # run one of the examples by means of test (takes 2-3 min.) sanity_check_commands = [ - "mkdir %(builddir)s/test && cp -a %(installdir)s/Test\ datasets/Chloroplast\ assembly/* %(builddir)s/test/", + r"mkdir %(builddir)s/test && cp -a %(installdir)s/Test\ datasets/Chloroplast\ assembly/* %(builddir)s/test/", "cd %(builddir)s/test && NOVOPlasty%(version)s.pl -c config_test_chloro.txt 2>&1 | tee test.log", "grep 'Thank you for using NOVOPlasty' %(builddir)s/test/test.log", ] diff --git a/easybuild/easyconfigs/n/NVHPC/NVHPC-22.11-CUDA-11.7.0.eb b/easybuild/easyconfigs/n/NVHPC/NVHPC-22.11-CUDA-11.7.0.eb new file mode 100644 index 00000000000..1bb5056876f --- /dev/null +++ b/easybuild/easyconfigs/n/NVHPC/NVHPC-22.11-CUDA-11.7.0.eb @@ -0,0 +1,75 @@ +name = 'NVHPC' +version = '22.11' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://developer.nvidia.com/hpc-sdk/' +description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)""" + +toolchain = SYSTEM + +local_tarball_tmpl = 'nvhpc_2022_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz' +# By downloading, you accept the HPC SDK Software License Agreement +# https://docs.nvidia.com/hpc-sdk/eula/index.html +# accept_eula = True +source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/'] +sources = [local_tarball_tmpl % '%(arch)s'] +checksums = [ + { + local_tarball_tmpl % 'aarch64': + 'e60e798657c33b06754d33dfd5ab3bea2882d4a9b9476102303edf2bbe3b7a95', + local_tarball_tmpl % 'ppc64le': + 'ef800203cf6040b3a5df24f19944b272f62caee8362875bcb394e86dc1de2353', + local_tarball_tmpl % 'x86_64': + 'cb91b3a04368457d5cfe3c0e9c0611591fdc8076b01ea977343fe7db7fdcfa3c', + } +] + +local_gccver = '11.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.38', '', ('GCCcore', local_gccver)), + # This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails + ('numactl', '2.0.14', '', ('GCCcore', local_gccver)), + ('CUDA', '11.7.0', '', SYSTEM), +] + +module_add_cuda = False + +# specify default CUDA version that should be used by NVHPC +# should match one of the CUDA versions that are included with this NVHPC version +# (see install_components/Linux_x86_64/$version/cuda/) where $version is the NVHPC version +# this version can be tweaked from the EasyBuild command line with +# --try-amend=default_cuda_version="11.0" (for example) +default_cuda_version = '%(cudaver)s' + +# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig. +# The following list gives examples for the easyconfig +# +# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA +# 1) Bundled CUDA +# If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with +# default_cuda_version = "11.0" +# in this easyconfig file; alternatively, it can be specified through the command line during installation with +# --try-amend=default_cuda_version="10.2" +# 2) CUDA provided via EasyBuild +# Use CUDA as a dependency, for example +# dependencies = [('CUDA', '11.5.0')] +# The parameter default_cuda_version still can be set as above. +# If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA) +# +# Define a NVHPC-default Compute Capability +# cuda_compute_capabilities = "8.0" +# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0 +# Only single values supported, not lists of values! +# +# Options to add/remove things to/from environment module (defaults shown) +# module_byo_compilers = False # Remove compilers from PATH (Bring-your-own compilers) +# module_nvhpc_own_mpi = False # Add NVHPC's own pre-compiled OpenMPI +# module_add_math_libs = False # Add NVHPC's math libraries (which should be there from CUDA anyway) +# module_add_profilers = False # Add NVHPC's NVIDIA Profilers +# module_add_nccl = False # Add NVHPC's NCCL library +# module_add_nvshmem = False # Add NVHPC's NVSHMEM library +# module_add_cuda = False # Add NVHPC's bundled CUDA + +# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS) +moduleclass = 'compiler' diff --git a/easybuild/easyconfigs/n/NVHPC/NVHPC-22.9-CUDA-11.7.0.eb b/easybuild/easyconfigs/n/NVHPC/NVHPC-22.9-CUDA-11.7.0.eb new file mode 100644 index 00000000000..e3b68fc4096 --- /dev/null +++ b/easybuild/easyconfigs/n/NVHPC/NVHPC-22.9-CUDA-11.7.0.eb @@ -0,0 +1,75 @@ +name = 'NVHPC' +version = '22.9' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://developer.nvidia.com/hpc-sdk/' +description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)""" + +toolchain = SYSTEM + +local_tarball_tmpl = 'nvhpc_2022_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz' +# By downloading, you accept the HPC SDK Software License Agreement +# https://docs.nvidia.com/hpc-sdk/eula/index.html +# accept_eula = True +source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/'] +sources = [local_tarball_tmpl % '%(arch)s'] +checksums = [ + { + local_tarball_tmpl % 'aarch64': + 'bc4473f04b49bc9a26f08c17a72360650ddf48a3b6eefacdc525d79c8d730f30', + local_tarball_tmpl % 'ppc64le': + '9aac31d36bb09f6653544978021f5b78c272112e7748871566f7e930f5e7475b', + local_tarball_tmpl % 'x86_64': + 'aebfeb826ace3dabf9699f72390ca0340f8789a8ef6fe4032e3c7b794f073ea3', + } +] + +local_gccver = '11.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.38', '', ('GCCcore', local_gccver)), + # This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails + ('numactl', '2.0.14', '', ('GCCcore', local_gccver)), + ('CUDA', '11.7.0', '', SYSTEM), +] + +module_add_cuda = False + +# specify default CUDA version that should be used by NVHPC +# should match one of the CUDA versions that are included with this NVHPC version +# (see install_components/Linux_x86_64/$version/cuda/) where $version is the NVHPC version +# this version can be tweaked from the EasyBuild command line with +# --try-amend=default_cuda_version="11.0" (for example) +default_cuda_version = '%(cudaver)s' + +# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig. +# The following list gives examples for the easyconfig +# +# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA +# 1) Bundled CUDA +# If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with +# default_cuda_version = "11.0" +# in this easyconfig file; alternatively, it can be specified through the command line during installation with +# --try-amend=default_cuda_version="10.2" +# 2) CUDA provided via EasyBuild +# Use CUDA as a dependency, for example +# dependencies = [('CUDA', '11.5.0')] +# The parameter default_cuda_version still can be set as above. +# If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA) +# +# Define a NVHPC-default Compute Capability +# cuda_compute_capabilities = "8.0" +# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0 +# Only single values supported, not lists of values! +# +# Options to add/remove things to/from environment module (defaults shown) +# module_byo_compilers = False # Remove compilers from PATH (Bring-your-own compilers) +# module_nvhpc_own_mpi = False # Add NVHPC's own pre-compiled OpenMPI +# module_add_math_libs = False # Add NVHPC's math libraries (which should be there from CUDA anyway) +# module_add_profilers = False # Add NVHPC's NVIDIA Profilers +# module_add_nccl = False # Add NVHPC's NCCL library +# module_add_nvshmem = False # Add NVHPC's NVSHMEM library +# module_add_cuda = False # Add NVHPC's bundled CUDA + +# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS) +moduleclass = 'compiler' diff --git a/easybuild/easyconfigs/n/NVHPC/NVHPC-23.1-CUDA-12.0.0.eb b/easybuild/easyconfigs/n/NVHPC/NVHPC-23.1-CUDA-12.0.0.eb new file mode 100644 index 00000000000..b0d9d6f4ace --- /dev/null +++ b/easybuild/easyconfigs/n/NVHPC/NVHPC-23.1-CUDA-12.0.0.eb @@ -0,0 +1,75 @@ +name = 'NVHPC' +version = '23.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://developer.nvidia.com/hpc-sdk/' +description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)""" + +toolchain = SYSTEM + +local_tarball_tmpl = 'nvhpc_2023_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz' +# By downloading, you accept the HPC SDK Software License Agreement +# https://docs.nvidia.com/hpc-sdk/eula/index.html +# accept_eula = True +source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/'] +sources = [local_tarball_tmpl % '%(arch)s'] +checksums = [ + { + local_tarball_tmpl % 'aarch64': + '5b430e03752954ea62ac1c745b1735cfdaa43b2e981a9412c1465ecb0412fff6', + local_tarball_tmpl % 'ppc64le': + '81759e7c747bf4f552b75e7657301f76ecc0828b94fe860f81108c6e83e6ad2b', + local_tarball_tmpl % 'x86_64': + '55a064415f6d4ce6a01823ee27ebd266f4fb579679871e7c1a7c054bdc18e9f5', + } +] + +local_gccver = '12.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.39', '', ('GCCcore', local_gccver)), + # This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails + ('numactl', '2.0.16', '', ('GCCcore', local_gccver)), + ('CUDA', '12.0.0', '', SYSTEM), +] + +module_add_cuda = False + +# specify default CUDA version that should be used by NVHPC +# should match one of the CUDA versions that are included with this NVHPC version +# (see install_components/Linux_x86_64/$version/cuda/) where $version is the NVHPC version +# this version can be tweaked from the EasyBuild command line with +# --try-amend=default_cuda_version="11.0" (for example) +default_cuda_version = '%(cudaver)s' + +# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig. +# The following list gives examples for the easyconfig +# +# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA +# 1) Bundled CUDA +# If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with +# default_cuda_version = "11.0" +# in this easyconfig file; alternatively, it can be specified through the command line during installation with +# --try-amend=default_cuda_version="10.2" +# 2) CUDA provided via EasyBuild +# Use CUDA as a dependency, for example +# dependencies = [('CUDA', '11.5.0')] +# The parameter default_cuda_version still can be set as above. +# If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA) +# +# Define a NVHPC-default Compute Capability +# cuda_compute_capabilities = "8.0" +# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0 +# Only single values supported, not lists of values! +# +# Options to add/remove things to/from environment module (defaults shown) +# module_byo_compilers = False # Remove compilers from PATH (Bring-your-own compilers) +# module_nvhpc_own_mpi = False # Add NVHPC's own pre-compiled OpenMPI +# module_add_math_libs = False # Add NVHPC's math libraries (which should be there from CUDA anyway) +# module_add_profilers = False # Add NVHPC's NVIDIA Profilers +# module_add_nccl = False # Add NVHPC's NCCL library +# module_add_nvshmem = False # Add NVHPC's NVSHMEM library +# module_add_cuda = False # Add NVHPC's bundled CUDA + +# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS) +moduleclass = 'compiler' diff --git a/easybuild/easyconfigs/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..567b80452c4 --- /dev/null +++ b/easybuild/easyconfigs/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0.eb @@ -0,0 +1,70 @@ +easyblock = 'ConfigureMake' + +name = 'NVSHMEM' +version = '2.8.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://developer.nvidia.com/nvshmem' +description = """NVSHMEM is a parallel programming interface based on OpenSHMEM that provides +efficient and scalable communication for NVIDIA GPU clusters. NVSHMEM creates a +global address space for data that spans the memory of multiple GPUs and can be +accessed with fine-grained GPU-initiated operations, CPU-initiated operations, +and operations on CUDA streams. +""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +download_instructions = """The sources of NVSHMEM can be downloaded at NVIDIA's webpage when you have signed up for +their (free) developer program: +https://developer.nvidia.com/nvshmem-downloads""" + +sources = ['%(namelower)s_src_%(version)s-3.txz'] +checksums = ['7d4ef226630a94b587d18e02c27decc8b41d6f4ee52a26e25644b23cd18da81f'] + +builddependencies = [ + ('Autotools', '20220317'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('UCX-CUDA', '1.12.1', versionsuffix), + ('NCCL', '2.12.12', versionsuffix), +] + +skipsteps = ['configure'] + +prebuildopts = 'export %s &&' % ' '.join([ + 'NVSHMEM_USE_GDRCOPY=1', + 'GDRCOPY_HOME=${EBROOTGDRCOPY}', + + 'MPI_HOME=${EBROOTOPENMPI}', + 'NVSHMEM_MPI_SUPPORT=1', + 'NVSHMEMTEST_USE_MPI_LAUNCHER=1', + + 'NCCL_HOME=${EBROOTNCCL}', + 'NVSHMEM_USE_NCCL=1', + + 'NVSHMEM_BUILDDIR=%(builddir)s', + 'NVSHMEM_EXAMPLES_BUILDDIR=${NVSHMEM_BUILDDIR}/examples/obj', + 'NVSHMEM_OTHERTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/othertest/obj', + 'NVSHMEM_TEST_BUILDDIR=${NVSHMEM_BUILDDIR}/test/obj', + 'NVSHMEM_PERFTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/perftest/obj', + + 'NVSHMEM_PREFIX=%(installdir)s', + 'NVSHMEM_EXAMPLES_INSTALL=${NVSHMEM_PREFIX}/examples', + 'NVSHMEM_OTHERTEST_INSTALL=${NVSHMEM_PREFIX}/othertest', + 'NVSHMEM_PERFTEST_INSTALL=${NVSHMEM_PREFIX}/perftest', + 'NVSHMEM_TEST_INSTALL=${NVSHMEM_PREFIX}/test', +]) + +preinstallopts = prebuildopts + +sanity_check_paths = { + 'files': ['lib/libnvshmem.a', 'lib/nvshmem_bootstrap_mpi.%s' % SHLIB_EXT], + 'dirs': ['include'] +} + +modextravars = {'NVSHMEM_HOME': '%(installdir)s'} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.5.0-foss-2018b-Python-3.6.6.eb b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.5.0-foss-2018b-Python-3.6.6.eb similarity index 93% rename from easybuild/easyconfigs/n/nanofilt/nanofilt-2.5.0-foss-2018b-Python-3.6.6.eb rename to easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.5.0-foss-2018b-Python-3.6.6.eb index e31b1f45efe..82d8297d41a 100644 --- a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.5.0-foss-2018b-Python-3.6.6.eb +++ b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.5.0-foss-2018b-Python-3.6.6.eb @@ -1,5 +1,5 @@ easyblock = 'PythonPackage' -name = 'nanofilt' +name = 'NanoFilt' version = '2.5.0' versionsuffix = '-Python-%(pyver)s' @@ -9,7 +9,7 @@ description = """Filtering and trimming of long read sequencing data.""" toolchain = {'name': 'foss', 'version': '2018b'} source_urls = ['https://github.com/wdecoster/nanofilt/archive/v%(version)s'] -sources = [SOURCE_TAR_GZ] +sources = [SOURCELOWER_TAR_GZ] checksums = ['33c35aad2950145ef66bcf338e68c7c84a20ae62716db24f9c9ccbd881c9a277'] dependencies = [ diff --git a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-foss-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-foss-2019b-Python-3.7.4.eb similarity index 93% rename from easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-foss-2019b-Python-3.7.4.eb rename to easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-foss-2019b-Python-3.7.4.eb index 44750167f6c..05339b43f99 100644 --- a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-foss-2019b-Python-3.7.4.eb +++ b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-foss-2019b-Python-3.7.4.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'nanofilt' +name = 'NanoFilt' version = '2.6.0' versionsuffix = '-Python-%(pyver)s' @@ -10,7 +10,7 @@ description = """Filtering and trimming of long read sequencing data.""" toolchain = {'name': 'foss', 'version': '2019b'} source_urls = ['https://github.com/wdecoster/nanofilt/archive/v%(version)s'] -sources = [SOURCE_TAR_GZ] +sources = [SOURCELOWER_TAR_GZ] checksums = ['83e3a581b7bf8a4b2e63b1a9b659baea6908448cbca9a0d42893f1cd4021d113'] dependencies = [ diff --git a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-intel-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-intel-2020a-Python-3.8.2.eb similarity index 93% rename from easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-intel-2020a-Python-3.8.2.eb rename to easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-intel-2020a-Python-3.8.2.eb index 023fb864003..496920503ff 100644 --- a/easybuild/easyconfigs/n/nanofilt/nanofilt-2.6.0-intel-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/n/NanoFilt/NanoFilt-2.6.0-intel-2020a-Python-3.8.2.eb @@ -1,6 +1,6 @@ easyblock = 'PythonPackage' -name = 'nanofilt' +name = 'NanoFilt' version = '2.6.0' versionsuffix = '-Python-%(pyver)s' @@ -10,7 +10,7 @@ description = """Filtering and trimming of long read sequencing data.""" toolchain = {'name': 'intel', 'version': '2020a'} source_urls = ['https://github.com/wdecoster/nanofilt/archive/v%(version)s'] -sources = [SOURCE_TAR_GZ] +sources = [SOURCELOWER_TAR_GZ] checksums = ['83e3a581b7bf8a4b2e63b1a9b659baea6908448cbca9a0d42893f1cd4021d113'] dependencies = [ diff --git a/easybuild/easyconfigs/n/NetLogo/NetLogo-6.2.2-64.eb b/easybuild/easyconfigs/n/NetLogo/NetLogo-6.2.2-64.eb new file mode 100644 index 00000000000..4b71cdb3c77 --- /dev/null +++ b/easybuild/easyconfigs/n/NetLogo/NetLogo-6.2.2-64.eb @@ -0,0 +1,26 @@ +easyblock = 'PackedBinary' + +name = 'NetLogo' +version = '6.2.2' +versionsuffix = '-64' + +homepage = 'https://ccl.northwestern.edu/netlogo/' +description = """NetLogo is a multi-agent programmable modeling environment. It +is used by tens of thousands of students, teachers and researchers worldwide. +It also powers HubNet participatory simulations. It is authored by Uri Wilensky +and developed at the CCL.""" + +# NetLogo is precompiled and needs no particular toolchain. +# It even comes with its own Java. +toolchain = SYSTEM + +source_urls = ['https://ccl.northwestern.edu/netlogo/%(version)s/'] +sources = ['%(name)s-%(version)s%(versionsuffix)s.tgz'] +checksums = ['543cbfc60b6e75aa56c1a66f78c08fa8763d591185eb79e6aaee5f42c8aae461'] + +sanity_check_paths = { + 'files': ['NetLogo', 'NetLogo3D'], + 'dirs': ['app', 'runtime'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/n/NetLogo/NetLogo-6.3.0-64.eb b/easybuild/easyconfigs/n/NetLogo/NetLogo-6.3.0-64.eb new file mode 100644 index 00000000000..c1005183313 --- /dev/null +++ b/easybuild/easyconfigs/n/NetLogo/NetLogo-6.3.0-64.eb @@ -0,0 +1,26 @@ +easyblock = 'PackedBinary' + +name = 'NetLogo' +version = '6.3.0' +versionsuffix = '-64' + +homepage = 'https://ccl.northwestern.edu/netlogo/' +description = """NetLogo is a multi-agent programmable modeling environment. It +is used by tens of thousands of students, teachers and researchers worldwide. +It also powers HubNet participatory simulations. It is authored by Uri Wilensky +and developed at the CCL.""" + +# NetLogo is precompiled and needs no particular toolchain. +# It even comes with its own Java. +toolchain = SYSTEM + +source_urls = ['https://ccl.northwestern.edu/netlogo/%(version)s/'] +sources = ['%(name)s-%(version)s%(versionsuffix)s.tgz'] +checksums = ['baeec4d3d5d7548d13d48574c4c1dd9909d99b2a41ad60a765dce966138dd77a'] + +sanity_check_paths = { + 'files': ['NetLogo', 'NetLogo3D'], + 'dirs': ['extensions', 'models', 'lib'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/n/NextGenMap/NextGenMap-0.5.5-GCC-11.2.0.eb b/easybuild/easyconfigs/n/NextGenMap/NextGenMap-0.5.5-GCC-11.2.0.eb index a7e7ef4fe7c..ddebae838df 100644 --- a/easybuild/easyconfigs/n/NextGenMap/NextGenMap-0.5.5-GCC-11.2.0.eb +++ b/easybuild/easyconfigs/n/NextGenMap/NextGenMap-0.5.5-GCC-11.2.0.eb @@ -28,7 +28,7 @@ dependencies = [ skipsteps = ['install'] -preconfigopts = "sed -i '/add_subdirectory.*\(bamtools\|zlib\).*/d' ../NextGenMap-%(version)s/CMakeLists.txt && " +preconfigopts = r"sed -i '/add_subdirectory.*\(bamtools\|zlib\).*/d' ../NextGenMap-%(version)s/CMakeLists.txt && " preconfigopts += "sed -i 's/BamTools-static/bamtools/g' ../NextGenMap-%(version)s/{src,utils}/CMakeLists.txt && " preconfigopts += "sed -i 's/zlibstatic/z/g' ../NextGenMap-%(version)s/{src,utils}/CMakeLists.txt && " diff --git a/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.5.eb b/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.5.eb new file mode 100644 index 00000000000..869b8678294 --- /dev/null +++ b/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.5.eb @@ -0,0 +1,33 @@ +easyblock = 'Binary' + +name = 'Nextflow' +version = '22.10.5' + +homepage = 'https://www.%(namelower)s.io/' +description = """Nextflow is a reactive workflow framework and a programming DSL + that eases writing computational pipelines with complex data""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/%(namelower)s-io/%(namelower)s/releases/download/v%(version)s/'] +sources = ['%(namelower)s-%(version)s-all'] +checksums = ['5ca5b926bdd355a8d5f1f968cea6ba46fac5a4fa7e1dac3fe5ff02e5d6b6a90c'] + +dependencies = [('Java', '11')] + +install_cmd = "mkdir -p %(installdir)s/bin &&" +install_cmd += "cp %(builddir)s/%(namelower)s-%(version)s-all %(installdir)s/bin &&" +install_cmd += "cd %(installdir)s/bin && ln -s %(namelower)s-%(version)s-all %(namelower)s &&" +install_cmd += "chmod +x %(installdir)s/bin/%(namelower)s-%(version)s-all" + +sanity_check_paths = { + 'files': ['bin/%(namelower)s-%(version)s-all', 'bin/%(namelower)s'], + 'dirs': [] +} + +sanity_check_commands = [ + "%(namelower)s -v", + "%(namelower)s help", +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.6.eb b/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.6.eb new file mode 100644 index 00000000000..e3c838b67a1 --- /dev/null +++ b/easybuild/easyconfigs/n/Nextflow/Nextflow-22.10.6.eb @@ -0,0 +1,33 @@ +easyblock = 'Binary' + +name = 'Nextflow' +version = '22.10.6' + +homepage = 'https://www.%(namelower)s.io/' +description = """Nextflow is a reactive workflow framework and a programming DSL + that eases writing computational pipelines with complex data""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/%(namelower)s-io/%(namelower)s/releases/download/v%(version)s/'] +sources = ['%(namelower)s-%(version)s-all'] +checksums = ['cde62c2b15919f3af45ba083fb28e8017c0237f01b3793f81e11f5a1fb67ae36'] + +dependencies = [('Java', '11')] + +install_cmd = "mkdir -p %(installdir)s/bin &&" +install_cmd += "cp %(builddir)s/%(namelower)s-%(version)s-all %(installdir)s/bin &&" +install_cmd += "cd %(installdir)s/bin && ln -s %(namelower)s-%(version)s-all %(namelower)s &&" +install_cmd += "chmod +x %(installdir)s/bin/%(namelower)s-%(version)s-all" + +sanity_check_paths = { + 'files': ['bin/%(namelower)s-%(version)s-all', 'bin/%(namelower)s'], + 'dirs': [] +} + +sanity_check_commands = [ + "%(namelower)s -v", + "%(namelower)s help", +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/nano/nano-7.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/n/nano/nano-7.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..8bfbbe69d36 --- /dev/null +++ b/easybuild/easyconfigs/n/nano/nano-7.1-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +# Contribution from IT4Innovations National Supercomputing Center, Czech Republic +# Jakub Kropacek, 2023 + +easyblock = 'ConfigureMake' + +name = 'nano' +version = '7.1' + +homepage = 'https://www.nano-editor.org/' +docurls = 'https://www.nano-editor.org/docs.php' +description = """a simple editor, inspired by Pico""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://www.nano-editor.org/dist/v%(version_major)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['d03f2fcf536e709edcfc7db882f4b60f198726585df5f1c48f7f7097f3622322'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('ncurses', '6.3')] + +sanity_check_paths = { + 'files': ['bin/nano'], + 'dirs': ['bin', 'share'], +} + +sanity_check_commands = ['nano --version'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/nanocompore/nanocompore-1.0.0rc3-2-intel-2020a-Python-3.8.2.eb b/easybuild/easyconfigs/n/nanocompore/nanocompore-1.0.0rc3-2-intel-2020a-Python-3.8.2.eb index d6fbcb4a62d..a043ce37c6f 100644 --- a/easybuild/easyconfigs/n/nanocompore/nanocompore-1.0.0rc3-2-intel-2020a-Python-3.8.2.eb +++ b/easybuild/easyconfigs/n/nanocompore/nanocompore-1.0.0rc3-2-intel-2020a-Python-3.8.2.eb @@ -25,7 +25,7 @@ dependencies = [ use_pip = True # poetry has unnecessarily restrictive dependencies -local_nanocompore_preinstallopts = """sed -i'' 's/\^/>=/g' pyproject.toml && """ +local_nanocompore_preinstallopts = r"""sed -i'' 's/\^/>=/g' pyproject.toml && """ local_nanocompore_preinstallopts += """sed -i'' 's/~/>=/g' pyproject.toml && """ # removing argparse from dependencies - it is part of python standard library since 3.6+ diff --git a/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0-GCCcore-10.3.0.eb b/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0-GCCcore-10.3.0.eb new file mode 100644 index 00000000000..8a7e77c8385 --- /dev/null +++ b/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0-GCCcore-10.3.0.eb @@ -0,0 +1,40 @@ +easyblock = 'CMakeMake' + +name = 'nanoflann' +version = '1.4.0' + +homepage = 'https://github.com/jlblancoc/nanoflann' +description = "nanoflann is a C++11 header-only library for building KD-Trees of datasets with different topologies." + +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} +toolchainopts = {'vectorize': False} # GCC 10.3.0 vectorizer causes test errors on skylake and later + + +github_account = 'jlblancoc' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +patches = [ + '%(name)s-%(version)s_use_external_googletest.patch', +] +checksums = [ + {'v1.4.0.tar.gz': '9ce09aa7c049e28ca4e2fbeffafc8e09aca98a52624578798c8ebb723ad974bb'}, + {'nanoflann-1.4.0_use_external_googletest.patch': + '5f0b99b0558bdf76c19d52eb82d10cdcc104eb6c2fb1891e033b5c96fb47f7b9'}, +] + +builddependencies = [ + ('binutils', '2.36.1'), + ('CMake', '3.20.1'), + ('googletest', '1.11.0'), +] + +configopts = '-DNANOFLANN_BUILD_TESTS=ON' + +runtest = 'test' + +sanity_check_paths = { + 'files': ['include/nanoflann.hpp', 'share/pkgconfig/nanoflann.pc'], + 'dirs': ['share/cmake/nanoflann'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0_use_external_googletest.patch b/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0_use_external_googletest.patch new file mode 100644 index 00000000000..04ef96f0a14 --- /dev/null +++ b/easybuild/easyconfigs/n/nanoflann/nanoflann-1.4.0_use_external_googletest.patch @@ -0,0 +1,46 @@ +Use external googletest + +Åke Sandgren, 20230213 +diff --git a/CMakeLists.txt b/CMakeLists.txt +index fc84430..31ab273 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -90,6 +90,10 @@ endif() + # Tests + option(NANOFLANN_BUILD_TESTS "Build unit tests" ON) + if(NANOFLANN_BUILD_TESTS) ++ find_package(GTest) ++ if (NOT GTEST_FOUND) ++ message(ERROR "Testing requires googletest.") ++ endif() + enable_testing() + add_subdirectory(tests) + endif() +diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt +index 2e593da..9c3b443 100644 +--- a/tests/CMakeLists.txt ++++ b/tests/CMakeLists.txt +@@ -8,17 +8,6 @@ if(MSVC) + add_definitions(-D_VARIADIC_MAX=10) + endif(MSVC) + +-if(NOT TARGET gtest) +- # Treat this directory as "system" to ignore pedantic warnings. +- if(CMAKE_COMPILER_IS_GNUCXX) +- set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -isystem gtest-1.8.0/include") +- endif() +- +- # Compile gtest from sources: +- add_subdirectory(gtest-1.8.0) +- INCLUDE_DIRECTORIES("gtest-1.8.0/include/") +-endif() +- + set(EXECUTABLE_OUTPUT_PATH "${${PROJECT_NAME}_BINARY_DIR}") + + # Tests based on Google gtest: +@@ -37,4 +26,4 @@ ADD_TEST(unit_tests_run ${EXECUTABLE_OUTPUT_PATH}/unit_tests) + set_tests_properties(unit_tests_run PROPERTIES DEPENDS unit_tests_build) + + # Add the required libraries for linking: +-TARGET_LINK_LIBRARIES(unit_tests mygtest nanoflann) ++TARGET_LINK_LIBRARIES(unit_tests ${GTEST_LIBRARIES} nanoflann) diff --git a/easybuild/easyconfigs/n/nanomax-analysis-utils/nanomax-analysis-utils-0.4.4-foss-2021b.eb b/easybuild/easyconfigs/n/nanomax-analysis-utils/nanomax-analysis-utils-0.4.4-foss-2021b.eb new file mode 100644 index 00000000000..bd3f4f3f540 --- /dev/null +++ b/easybuild/easyconfigs/n/nanomax-analysis-utils/nanomax-analysis-utils-0.4.4-foss-2021b.eb @@ -0,0 +1,27 @@ +easyblock = 'PythonPackage' + +name = 'nanomax-analysis-utils' +version = '0.4.4' + +github_account = 'maxiv-science' +homepage = "https://github.com/%(github_account)s/nanomax-analysis-utils" +description = """A set of tools for handling and analysing data at the NanoMAX beamline.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('silx', '1.0.0'), +] + +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['6b1d1812114af95ebbe7559ae456f79dbe757db6a502810d10a2193e1e5ef668'] + +options = {'modulename': 'nmutils'} + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2021b.eb b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2021b.eb new file mode 100644 index 00000000000..2809be90fa4 --- /dev/null +++ b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2021b.eb @@ -0,0 +1,49 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'CMakeMake' + +name = 'ncbi-vdb' +version = '3.0.0' + +homepage = 'https://github.com/ncbi/ncbi-vdb' +description = """The SRA Toolkit and SDK from NCBI is a collection of tools and libraries for + using data in the INSDC Sequence Read Archives.""" + +toolchain = {'name': 'gompi', 'version': '2021b'} + +github_account = 'ncbi' +source_urls = [GITHUB_SOURCE] +sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +patches = [ + 'ncbi-vdb-2.10.7_fix-LD_LIBRARY_PATH.patch', + 'ncbi-vdb-cstdlib.patch', + 'ncbi-vdb-3.0.0_hdf5_api.patch', +] +checksums = [ + {'ncbi-vdb-3.0.0.tar.gz': '154317ef265104861fe8d3d2e439939ae98f33b1e28da3c45f32ae8534dbfad7'}, + {'ncbi-vdb-2.10.7_fix-LD_LIBRARY_PATH.patch': 'e8f22dbd0c2e564e296bafdf76ba0e0e2da0d13e22be5aaf322135e5f26eb133'}, + {'ncbi-vdb-cstdlib.patch': 'db3d563262ca9b14e7b9a94a0be6683a9eef41a498c9c064aa05c2a6785f1655'}, + {'ncbi-vdb-3.0.0_hdf5_api.patch': '34bdad822248118a011b5106fe5b5efaa068c19b66ed10f949a9c0b07a79de8b'}, +] + +builddependencies = [ + ('Perl', '5.34.0', '-minimal'), + ('Python', '3.9.6', '-bare'), + ('CMake', '3.22.1'), +] + +dependencies = [ + ('HDF5', '1.12.1'), + ('libxml2', '2.9.10'), + ('bzip2', '1.0.8'), +] + +configopts = "-DHDF5_INCDIR=$EBROOTHDF5/include -DHDF5_LIBDIR=$EBROOTHDF5/lib " +configopts += "-DXML2_INCDIR=$EBROOTLIBXML2/include -DXML2_LIBDIR=$EBROOTLIBXML2/lib " + +sanity_check_paths = { + 'files': ['include/ncbi/ncbi.h', 'include/ncbi/vdb-blast.h'] + + [('lib/libncbi-%s.%s' % (k, e)) for k in ['vdb', 'wvdb'] for e in ['a', SHLIB_EXT]], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2022a.eb b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2022a.eb index b02b422d181..e9b2be16570 100644 --- a/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2022a.eb +++ b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0-gompi-2022a.eb @@ -15,11 +15,13 @@ sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ patches = [ 'ncbi-vdb-2.10.7_fix-LD_LIBRARY_PATH.patch', 'ncbi-vdb-cstdlib.patch', + 'ncbi-vdb-3.0.0_hdf5_api.patch', ] checksums = [ - '154317ef265104861fe8d3d2e439939ae98f33b1e28da3c45f32ae8534dbfad7', # ncbi-vdb-3.0.0.tar.gz - 'e8f22dbd0c2e564e296bafdf76ba0e0e2da0d13e22be5aaf322135e5f26eb133', # ncbi-vdb-2.10.7_fix-LD_LIBRARY_PATH.patch - 'db3d563262ca9b14e7b9a94a0be6683a9eef41a498c9c064aa05c2a6785f1655', # ncbi-vdb-cstdlib.patch + {'ncbi-vdb-3.0.0.tar.gz': '154317ef265104861fe8d3d2e439939ae98f33b1e28da3c45f32ae8534dbfad7'}, + {'ncbi-vdb-2.10.7_fix-LD_LIBRARY_PATH.patch': 'e8f22dbd0c2e564e296bafdf76ba0e0e2da0d13e22be5aaf322135e5f26eb133'}, + {'ncbi-vdb-cstdlib.patch': 'db3d563262ca9b14e7b9a94a0be6683a9eef41a498c9c064aa05c2a6785f1655'}, + {'ncbi-vdb-3.0.0_hdf5_api.patch': '34bdad822248118a011b5106fe5b5efaa068c19b66ed10f949a9c0b07a79de8b'}, ] builddependencies = [ @@ -29,29 +31,17 @@ builddependencies = [ ] dependencies = [ - ('file', '5.43'), # provides libmagic - ('HDF5', '1.10.8'), # version 1.12.x has changes to API and is not compatible + ('HDF5', '1.12.2'), ('libxml2', '2.9.13'), ('bzip2', '1.0.8'), ] -# add addtional libraries needed to statically link HDF5 from EB -preconfigopts = "sed -i 's/-lhdf5 -Wl,-Bdynamic/-lhdf5 -Wl,-Bdynamic -lmpi -lsz/'" -preconfigopts += " %(builddir)s/%(namelower)s-%(version)s/setup/konfigure.perl &&" - -configopts = '' -configopts += ' -DHDF5_LIBDIR=$EBROOTHDF5/lib -DXML2_LIBDIR=$EBROOTLIBXML2/lib' -configopts += ' -DHDF5_INCDIR=$EBROOTHDF5/include -DXML2_INCDIR=$EBROOTLIBXML2/include' - - -# replace hardcoded optimization flags with EB settings -prebuildopts = "find %(builddir)s/%(namelower)s-%(version)s/build/ -name \"Makefile*\" " -prebuildopts += "-exec sed -i 's/-O3/$(EBFLAGS)/g' {} + && EBFLAGS=\"$CFLAGS\" " -preinstallopts = 'EBFLAGS="$CFLAGS" ' +configopts = "-DHDF5_INCDIR=$EBROOTHDF5/include -DHDF5_LIBDIR=$EBROOTHDF5/lib " +configopts += "-DXML2_INCDIR=$EBROOTLIBXML2/include -DXML2_LIBDIR=$EBROOTLIBXML2/lib " sanity_check_paths = { - 'files': [('lib/libncbi-%s.%s' % (k, e), 'lib64/libncbi-%s.%s' % (k, e)) - for k in ['vdb', 'wvdb'] for e in ['a', SHLIB_EXT]], + 'files': ['include/ncbi/ncbi.h', 'include/ncbi/vdb-blast.h'] + + [('lib/libncbi-%s.%s' % (k, e)) for k in ['vdb', 'wvdb'] for e in ['a', SHLIB_EXT]], 'dirs': [], } diff --git a/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0_hdf5_api.patch b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0_hdf5_api.patch new file mode 100644 index 00000000000..e3e7aaa68b9 --- /dev/null +++ b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.0_hdf5_api.patch @@ -0,0 +1,13 @@ +ensuring compatibility with the newest hdf5 version +diff -ruN ncbi-vdb-3.0.0_orig/libs/hdf5/hdf5dir.c ncbi-vdb-3.0.0/libs/hdf5/hdf5dir.c +--- ncbi-vdb-3.0.0_orig/libs/hdf5/hdf5dir.c 2022-11-11 11:55:46.455701000 +0100 ++++ ncbi-vdb-3.0.0/libs/hdf5/hdf5dir.c 2022-11-11 11:58:33.079945000 +0100 +@@ -26,7 +26,7 @@ + + typedef struct HDF5Dir HDF5Dir; + #define KDIR_IMPL HDF5Dir +- ++#define H5_USE_18_API + #define H5Gopen_vers 2 + #define H5Eset_auto_vers 2 + \ No newline at end of file diff --git a/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.2-gompi-2022a.eb b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.2-gompi-2022a.eb new file mode 100644 index 00000000000..8144240a86c --- /dev/null +++ b/easybuild/easyconfigs/n/ncbi-vdb/ncbi-vdb-3.0.2-gompi-2022a.eb @@ -0,0 +1,38 @@ +easyblock = 'CMakeMake' + +name = 'ncbi-vdb' +version = '3.0.2' + +homepage = 'https://github.com/ncbi/ncbi-vdb' +description = """The SRA Toolkit and SDK from NCBI is a collection of tools and libraries for + using data in the INSDC Sequence Read Archives.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +github_account = 'ncbi' +source_urls = [GITHUB_SOURCE] +sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['275ccb225ddb156688c8c71f772f73276cb18ebff773a51150f86f8002ed2d59'] + +builddependencies = [ + ('Perl', '5.34.1', '-minimal'), + ('Python', '3.10.4', '-bare'), + ('CMake', '3.23.1'), +] + +dependencies = [ + ('HDF5', '1.12.2'), + ('libxml2', '2.9.13'), + ('bzip2', '1.0.8'), +] + +configopts = "-DHDF5_INCDIR=$EBROOTHDF5/include -DHDF5_LIBDIR=$EBROOTHDF5/lib " +configopts += "-DXML2_INCDIR=$EBROOTLIBXML2/include -DXML2_LIBDIR=$EBROOTLIBXML2/lib " + +sanity_check_paths = { + 'files': ['include/ncbi/ncbi.h', 'include/ncbi/vdb-blast.h'] + + [('lib/libncbi-%s.%s' % (k, e)) for k in ['vdb', 'wvdb'] for e in ['a', SHLIB_EXT]], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-gompi-2022b.eb b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-gompi-2022b.eb new file mode 100644 index 00000000000..3aa763759fb --- /dev/null +++ b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-gompi-2022b.eb @@ -0,0 +1,61 @@ +name = 'netCDF' +version = '4.9.0' + +homepage = 'https://www.unidata.ucar.edu/software/netcdf/' +description = """NetCDF (network Common Data Form) is a set of software libraries + and machine-independent data formats that support the creation, access, and sharing of array-oriented + scientific data.""" + +toolchain = {'name': 'gompi', 'version': '2022b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/Unidata/netcdf-c/archive/'] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'netCDF-%(version)s_fix-lib-name.patch', + 'netCDF-%(version)s_fix-linking-errors.patch', + 'netCDF-%(version)s_skip-nasa-test.patch', +] +checksums = [ + {'v4.9.0.tar.gz': '9f4cb864f3ab54adb75409984c6202323d2fc66c003e5308f3cdf224ed41c0a6'}, + {'netCDF-4.9.0_fix-lib-name.patch': 'ed45ae6c49cf8dcddaadef4c5cf403049bf3f761187413d7b03754d319345d6a'}, + {'netCDF-4.9.0_fix-linking-errors.patch': '2b9579c149579d137eb16ae5d790787774033dcec49c0d4993d9859f224e7b15'}, + {'netCDF-4.9.0_skip-nasa-test.patch': '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + ('CMake', '3.24.3'), + ('Doxygen', '1.9.5'), +] + +dependencies = [ + ('HDF5', '1.14.0'), + ('cURL', '7.86.0'), + ('Szip', '2.1.1'), + ('zstd', '1.5.2'), + ('bzip2', '1.0.8'), + ('libxml2', '2.10.3'), +] + +# disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso +# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834 +# and https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172 +preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'" + " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'" + " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'" + " %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&") + +# make sure both static and shared libs are built +# and disable "remote" tests that access a unreliable external test server over internet +configopts = [ + "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF", + "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON", +] + +# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests +pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 " + +runtest = 'test' + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-iimpi-2022b.eb b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-iimpi-2022b.eb new file mode 100644 index 00000000000..3b2300fd940 --- /dev/null +++ b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.0-iimpi-2022b.eb @@ -0,0 +1,61 @@ +name = 'netCDF' +version = '4.9.0' + +homepage = 'https://www.unidata.ucar.edu/software/netcdf/' +description = """NetCDF (network Common Data Form) is a set of software libraries + and machine-independent data formats that support the creation, access, and sharing of array-oriented + scientific data.""" + +toolchain = {'name': 'iimpi', 'version': '2022b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/Unidata/netcdf-c/archive/'] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'netCDF-%(version)s_fix-lib-name.patch', + 'netCDF-%(version)s_fix-linking-errors.patch', + 'netCDF-%(version)s_skip-nasa-test.patch', +] +checksums = [ + {'v4.9.0.tar.gz': '9f4cb864f3ab54adb75409984c6202323d2fc66c003e5308f3cdf224ed41c0a6'}, + {'netCDF-4.9.0_fix-lib-name.patch': 'ed45ae6c49cf8dcddaadef4c5cf403049bf3f761187413d7b03754d319345d6a'}, + {'netCDF-4.9.0_fix-linking-errors.patch': '2b9579c149579d137eb16ae5d790787774033dcec49c0d4993d9859f224e7b15'}, + {'netCDF-4.9.0_skip-nasa-test.patch': '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + ('CMake', '3.24.3'), + ('Doxygen', '1.9.5'), +] + +dependencies = [ + ('HDF5', '1.14.0'), + ('cURL', '7.86.0'), + ('Szip', '2.1.1'), + ('zstd', '1.5.2'), + ('bzip2', '1.0.8'), + ('libxml2', '2.10.3'), +] + +# disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso +# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834 +# and https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172 +preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'" + " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'" + " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'" + " %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&") + +# make sure both static and shared libs are built +# and disable "remote" tests that access a unreliable external test server over internet +configopts = [ + "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF", + "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON", +] + +# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests +pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 " + +runtest = 'test' + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/n/netMHC/netMHC-4.0a.eb b/easybuild/easyconfigs/n/netMHC/netMHC-4.0a.eb index 5cf8e1384e9..db306984cd5 100644 --- a/easybuild/easyconfigs/n/netMHC/netMHC-4.0a.eb +++ b/easybuild/easyconfigs/n/netMHC/netMHC-4.0a.eb @@ -3,15 +3,14 @@ easyblock = 'Tarball' name = 'netMHC' version = '4.0a' -homepage = 'http://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHC' -description = """ NetMHC 4.0 software predicts binding of peptides to a number of different - HLA alleles using artificial neural networks (ANN). """ +homepage = 'https://www.cbs.dtu.dk/services/NetMHC/' +description = """NetMHC 4.0 predicts binding of peptides to a number of different + HLA alleles using artificial neural networks (ANN).""" toolchain = SYSTEM -# netMHC is proprietary software, but free for academcs -# see: http://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHC -source_urls = ['http://www.cbs.dtu.dk/services/NetMHC-4.0'] +# netMHC is proprietary software, but free for academics. +# It can be requested at https://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHC sources = [ { 'filename': '%(name)s-%(version)s.Linux.tar.gz', @@ -27,18 +26,21 @@ checksums = [ 'f3fb6d77ec11bc51de963e96fd75a0622f5098a2d1e37d750afa3709d5b876d1', # netMHC-4.0a-data.tar.gz ] +keepsymlinks = True + postinstallcmds = [ - 'sed -i -e "s|setenv[[:space:]]NMHOME.*|setenv NMHOME \$EBROOTNETMHC|" %(installdir)s/netMHC', - 'sed -i -e "s|setenv[[:space:]]TMPDIR.*|setenv TMPDIR /tmp|" %(installdir)s/netMHC', + "sed -i -e 's|setenv[[:space:]]NMHOME.*|setenv NMHOME $EBROOTNETMHC|' %(installdir)s/netMHC", + "sed -i -e 's|setenv[[:space:]]*TMPDIR.*|setenv TMPDIR /tmp|' %(installdir)s/netMHC", + "chmod -R +rX %(installdir)s", ] -modextrapaths = {'PATH': ''} - sanity_check_paths = { 'files': ['netMHC', 'Linux_x86_64/bin/netMHC'], - 'dirs': [], + 'dirs': ['data'], } sanity_check_commands = ['netMHC -h'] +modextrapaths = {'PATH': ''} + moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/netMHCII/netMHCII-2.3.eb b/easybuild/easyconfigs/n/netMHCII/netMHCII-2.3.eb new file mode 100644 index 00000000000..0729f2f8382 --- /dev/null +++ b/easybuild/easyconfigs/n/netMHCII/netMHCII-2.3.eb @@ -0,0 +1,49 @@ +easyblock = 'Tarball' + +name = 'netMHCII' +version = '2.3' + +homepage = 'https://www.cbs.dtu.dk/services/NetMHCII/' +description = """NetMHCII 2.3 server predicts binding of peptides to HLA-DR, + HLA-DQ, HLA-DP and mouse MHC class II alleles using articial neuron networks. + Predictions can be obtained for 25 HLA-DR alleles, 20 HLA-DQ, 9 HLA-DP, and + 7 mouse H2 class II alleles.""" + +toolchain = SYSTEM + +# netMHCII is proprietary software, but free for academics. +# It can be requested at https://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHCII +sources = [ + { + 'filename': '%(name)s-%(version)s.Linux.tar.gz', + 'extract_cmd': 'tar --strip-components=1 -xzf %s', + }, + { + 'download_filename': 'data.Linux.tar.gz', + 'filename': '%(name)s-%(version)s-data.Linux.tar.gz', + }, +] +checksums = [ + '8b184b2463b93bbcbb93a7351c6c0bae12d82c7827c451ebc5153b257dd0be86', # netMHCII-2.3.Linux.tar.gz + '6bf8af9e2e89d96b8fe9a2752164606417c4583872bdc2e81637f6668dee30a0', # netMHCII-2.3-data.Linux.tar.gz +] + +keepsymlinks = True + +postinstallcmds = [ + "sed -i -e 's|setenv[[:space:]]NMHOME.*|setenv NMHOME $EBROOTNETMHCII|' %(installdir)s/netMHCII-%(version)s", + "sed -i -e 's|setenv[[:space:]]*TMPDIR.*|setenv TMPDIR $TMPDIR|' %(installdir)s/netMHCII-%(version)s", + "cd %(installdir)s && ln -s netMHCII-2.3 netMHCII", + "chmod -R +rX %(installdir)s", +] + +sanity_check_paths = { + 'files': ['netMHCII-%(version)s', 'Linux_x86_64/bin/netMHCII'], + 'dirs': ['data'], +} + +sanity_check_commands = ['netMHCII-%(version)s -h'] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/netMHCIIpan/netMHCIIpan-3.2-GCCcore-7.3.0.eb b/easybuild/easyconfigs/n/netMHCIIpan/netMHCIIpan-3.2-GCCcore-7.3.0.eb index 8f7e07d18ec..ae72747c66b 100644 --- a/easybuild/easyconfigs/n/netMHCIIpan/netMHCIIpan-3.2-GCCcore-7.3.0.eb +++ b/easybuild/easyconfigs/n/netMHCIIpan/netMHCIIpan-3.2-GCCcore-7.3.0.eb @@ -32,7 +32,7 @@ checksums = [ dependencies = [('Perl', '5.28.0')] postinstallcmds = [ - 'sed -i -e "s|setenv[[:space:]]*NMHOME.*|setenv NMHOME \$EBROOTNETMHCIIPAN|" %(installdir)s/netMHCIIpan', + r'sed -i -e "s|setenv[[:space:]]*NMHOME.*|setenv NMHOME \$EBROOTNETMHCIIPAN|" %(installdir)s/netMHCIIpan', 'sed -i -e "s|setenv[[:space:]]*TMPDIR.*|setenv TMPDIR /tmp|" %(installdir)s/netMHCIIpan', 'sed -i -e "1i #!/usr/bin/env perl" %(installdir)s/NetMHCIIpan-%(version)s.pl', 'mkdir -p %(installdir)s/man/man1 && mv %(installdir)s/netMHCIIpan.1 %(installdir)s/man/man1/' diff --git a/easybuild/easyconfigs/n/netMHCpan/netMHCpan-4.0a.eb b/easybuild/easyconfigs/n/netMHCpan/netMHCpan-4.0a.eb index 7cda16cb513..1515b7f4e1a 100644 --- a/easybuild/easyconfigs/n/netMHCpan/netMHCpan-4.0a.eb +++ b/easybuild/easyconfigs/n/netMHCpan/netMHCpan-4.0a.eb @@ -3,24 +3,22 @@ easyblock = 'Tarball' name = 'netMHCpan' version = '4.0a' -homepage = 'http://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHCpan' -description = """ The NetMHCpan software predicts binding of peptides to any known MHC - molecule using artificial neural networks (ANNs). """ +homepage = 'https://www.cbs.dtu.dk/services/NetMHCpan/' +description = """The NetMHCpan software predicts binding of peptides to any known MHC + molecule using artificial neural networks (ANNs).""" toolchain = SYSTEM -# netMHCpan is proprietary software, but free for academcs -# see: http://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHCpan -source_urls = ['http://www.cbs.dtu.dk/services/NetMHCpan-4.0'] +# netMHCpan is proprietary software, but free for academics. +# It can be requested at https://www.cbs.dtu.dk/cgi-bin/nph-sw_request?netMHCpan sources = [ { 'filename': '%(name)s-%(version)s.Linux.tar.gz', - 'extract_cmd': 'tar --strip-components=1 -xzf %s && chmod -R +rX *', + 'extract_cmd': 'tar --strip-components=1 -xzf %s', }, { 'download_filename': 'data.Linux.tar.gz', 'filename': '%(name)s-%(version)s-data.Linux.tar.gz', - 'extract_cmd': 'tar -xzf %s -C Linux_x86_64 && chmod -R +rX Linux_x86_64/data' }, ] @@ -29,18 +27,21 @@ checksums = [ 'c2a4c9263af448f1a46e63f7c068194fd5bbfa0413413c741cf92d88e6a76b06', # netMHCpan-4.0a-data.Linux.tar.gz ] +keepsymlinks = True + postinstallcmds = [ - 'sed -i -e "s|setenv[[:space:]]NMHOME.*|setenv NMHOME \$EBROOTNETMHCPAN|" %(installdir)s/netMHCpan', - 'sed -i -e "s|setenv[[:space:]]TMPDIR.*|setenv TMPDIR /tmp|" %(installdir)s/netMHCpan', + "sed -i -e 's|setenv[[:space:]]NMHOME.*|setenv NMHOME $EBROOTNETMHCPAN|' %(installdir)s/netMHCpan", + "sed -i -e 's|setenv[[:space:]]*TMPDIR.*|setenv TMPDIR /tmp|' %(installdir)s/netMHCpan", + "chmod -R +rX %(installdir)s", ] -modextrapaths = {'PATH': ''} - sanity_check_paths = { 'files': ['netMHCpan', 'Linux_x86_64/bin/netMHCpan'], - 'dirs': [], + 'dirs': ['data'], } sanity_check_commands = ['netMHCpan -h'] +modextrapaths = {'PATH': ''} + moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/nettle/nettle-3.8.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/n/nettle/nettle-3.8.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..7389e42ad8e --- /dev/null +++ b/easybuild/easyconfigs/n/nettle/nettle-3.8.1-GCCcore-12.2.0.eb @@ -0,0 +1,38 @@ +easyblock = 'ConfigureMake' + +name = 'nettle' +version = '3.8.1' + +homepage = 'https://www.lysator.liu.se/~nisse/nettle/' +description = """Nettle is a cryptographic library that is designed to fit easily + in more or less any context: In crypto toolkits for object-oriented + languages (C++, Python, Pike, ...), in applications like LSH or GNUPG, + or even in kernel space.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = [GNU_SOURCE] +sources = [SOURCE_TAR_GZ] +checksums = ['364f3e2b77cd7dcde83fd7c45219c834e54b0c75e428b6f894a23d12dd41cbfe'] + +builddependencies = [ + ('binutils', '2.39'), + ('Autotools', '20220317'), +] + +dependencies = [ + ('GMP', '6.2.1'), +] + +configopts = '--disable-openssl ' # openssl is just used for the nettle-openssl example and requires openssl 1.1 + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['nettle-hash', 'nettle-lfib-stream', 'pkcs1-conv', 'sexp-conv']] + + [('lib/libhogweed.a', 'lib64/libhogweed.a'), + ('lib/libhogweed.%s' % SHLIB_EXT, 'lib64/libhogweed.%s' % SHLIB_EXT), + ('lib/libnettle.a', 'lib64/libnettle.a'), + ('lib/libnettle.%s' % SHLIB_EXT, 'lib64/libnettle.%s' % SHLIB_EXT)], + 'dirs': ['include/nettle'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/n/networkx/networkx-2.8.4-intel-2022a.eb b/easybuild/easyconfigs/n/networkx/networkx-2.8.4-intel-2022a.eb new file mode 100644 index 00000000000..40d509decfb --- /dev/null +++ b/easybuild/easyconfigs/n/networkx/networkx-2.8.4-intel-2022a.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'networkx' +version = '2.8.4' + +homepage = 'https://pypi.python.org/pypi/networkx' +description = """NetworkX is a Python package for the creation, manipulation, +and study of the structure, dynamics, and functions of complex networks.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['5e53f027c0d567cf1f884dbb283224df525644e43afd1145d64c9d88a3584762'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # required for numpy, scipy, ... +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/networkx/networkx-3.0-foss-2022b.eb b/easybuild/easyconfigs/n/networkx/networkx-3.0-foss-2022b.eb new file mode 100644 index 00000000000..5825b79f6d4 --- /dev/null +++ b/easybuild/easyconfigs/n/networkx/networkx-3.0-foss-2022b.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'networkx' +version = '3.0' + +homepage = 'https://pypi.python.org/pypi/networkx' +description = """NetworkX is a Python package for the creation, manipulation, +and study of the structure, dynamics, and functions of complex networks.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +sources = [SOURCE_TAR_GZ] +checksums = ['9a9992345353618ae98339c2b63d8201c381c2944f38a2ab49cb45a4c667e412'] + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), # required for numpy, scipy, ... +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/nichenetr/nichenetr-1.1.1-20230223-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/n/nichenetr/nichenetr-1.1.1-20230223-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..646ba5fd353 --- /dev/null +++ b/easybuild/easyconfigs/n/nichenetr/nichenetr-1.1.1-20230223-foss-2022a-R-4.2.1.eb @@ -0,0 +1,30 @@ +easyblock = 'RPackage' + +name = 'nichenetr' +local_commit = 'cc3bced' +# see DESCRIPTION to determine version, +# but add date stamp of commit since version is not always bumped +version = '1.1.1-20230223' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/saeyslab/nichenetr' +description = """R implementation of the NicheNet method, + to predict active ligand-target links between interacting cells""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/saeyslab/nichenetr/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['522475bd8d5552062cc6d6ba095dae8c214e13b3c553c3e090b67a7c8c1723af'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/n/nlohmann_json/nlohmann_json-3.11.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/n/nlohmann_json/nlohmann_json-3.11.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..a5775e9ae84 --- /dev/null +++ b/easybuild/easyconfigs/n/nlohmann_json/nlohmann_json-3.11.2-GCCcore-12.2.0.eb @@ -0,0 +1,25 @@ +easyblock = 'CMakeMake' + +name = 'nlohmann_json' +version = '3.11.2' + +homepage = 'https://github.com/nlohmann/json' +description = """JSON for Modern C++""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/nlohmann/json/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['d69f9deb6a75e2580465c6c4c5111b89c4dc2fa94e3a85fcd2ffcd9a143d9273'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +sanity_check_paths = { + 'files': ['include/nlohmann/json.hpp'], + 'dirs': ['share/cmake', 'share/pkgconfig'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/n/numba/llvmlite-0.39.1_fix-LLVM-14.patch b/easybuild/easyconfigs/n/numba/llvmlite-0.39.1_fix-LLVM-14.patch new file mode 100644 index 00000000000..4d09309e51e --- /dev/null +++ b/easybuild/easyconfigs/n/numba/llvmlite-0.39.1_fix-LLVM-14.patch @@ -0,0 +1,95 @@ +fix build on top of LLVM 14, +like this: https://github.com/numba/llvmlite/issues/897 +diff -ruN llvmlite-0.39.1.orig/ffi/passmanagers.cpp llvmlite-0.39.1/ffi/passmanagers.cpp +--- llvmlite-0.39.1.orig/ffi/passmanagers.cpp 2022-09-01 13:47:22.477959200 +0000 ++++ llvmlite-0.39.1/ffi/passmanagers.cpp 2023-01-10 16:59:33.776510869 +0000 +@@ -8,6 +8,7 @@ + #include "llvm/IR/DiagnosticInfo.h" + #include "llvm/IR/DiagnosticPrinter.h" + #include "llvm/IR/LegacyPassManager.h" ++#include "llvm/Pass.h" + #include "llvm/IR/Module.h" + #include "llvm/Support/FileSystem.h" + #include "llvm/Support/ToolOutputFile.h" +@@ -17,9 +18,6 @@ + #include "llvm-c/Transforms/IPO.h" + #include "llvm-c/Transforms/Scalar.h" + #include "llvm/IR/LegacyPassManager.h" +-#if LLVM_VERSION_MAJOR > 11 +-#include "llvm/IR/RemarkStreamer.h" +-#endif + #include "llvm/IR/LLVMRemarkStreamer.h" + #include "llvm/Remarks/RemarkStreamer.h" + #include "llvm/Transforms/IPO.h" +diff -ruN llvmlite-0.39.1.orig/ffi/targets.cpp llvmlite-0.39.1/ffi/targets.cpp +--- llvmlite-0.39.1.orig/ffi/targets.cpp 2022-09-01 13:47:22.449959300 +0000 ++++ llvmlite-0.39.1/ffi/targets.cpp 2023-01-10 16:59:54.544810234 +0000 +@@ -6,7 +6,7 @@ + #include "llvm/IR/LegacyPassManager.h" + #include "llvm/IR/Type.h" + #include "llvm/Support/Host.h" +-#include "llvm/Support/TargetRegistry.h" ++#include "llvm/MC/TargetRegistry.h" + #include "llvm/Target/TargetMachine.h" + + #include +@@ -204,7 +204,6 @@ + rm = Reloc::DynamicNoPIC; + + TargetOptions opt; +- opt.PrintMachineCode = PrintMC; + opt.MCOptions.ABIName = ABIName; + + bool jit = JIT; +diff -ruN llvmlite-0.39.1.orig/ffi/value.cpp llvmlite-0.39.1/ffi/value.cpp +--- llvmlite-0.39.1.orig/ffi/value.cpp 2022-09-01 13:47:22.449959300 +0000 ++++ llvmlite-0.39.1/ffi/value.cpp 2023-01-10 16:59:09.616162588 +0000 +@@ -154,7 +154,7 @@ + Argument *arg = unwrap(A); + unsigned argno = arg->getArgNo(); + AttributeSet attrs = +- arg->getParent()->getAttributes().getParamAttributes(argno); ++ arg->getParent()->getAttributes().getParamAttrs(argno); + return wrap(new AttributeSetIterator(attrs.begin(), attrs.end())); + } + +diff -ruN llvmlite-0.39.1.orig/llvmlite/tests/test_binding.py llvmlite-0.39.1/llvmlite/tests/test_binding.py +--- llvmlite-0.39.1.orig/llvmlite/tests/test_binding.py 2022-09-01 13:47:22.481959000 +0000 ++++ llvmlite-0.39.1/llvmlite/tests/test_binding.py 2023-01-10 17:00:04.868959051 +0000 +@@ -18,6 +18,16 @@ + from llvmlite.tests import TestCase + + ++def clean_string_whitespace(x: str) -> str: ++ # Remove trailing whitespace from the end of each line ++ x = re.sub(r"\s+$", "", x, flags=re.MULTILINE) ++ # Remove intermediate blank lines ++ x = re.sub(r"\n\s*\n", r"\n", x, flags=re.MULTILINE) ++ # Remove extraneous whitespace from the beginning and end of the string ++ x = x.strip() ++ return x ++ ++ + # arvm7l needs extra ABI symbols to link successfully + if platform.machine() == 'armv7l': + llvm.load_library_permanently('libgcc_s.so.1') +@@ -555,7 +565,10 @@ + bd = ir.IRBuilder(fn.append_basic_block(name="<>!*''#")) + bd.ret(ir.Constant(ir.IntType(32), 12345)) + asm = str(mod) +- self.assertEqual(asm, asm_nonalphanum_blocklabel) ++ self.assertEqual( ++ clean_string_whitespace(asm), ++ clean_string_whitespace(asm_nonalphanum_blocklabel) ++ ) + + def test_global_context(self): + gcontext1 = llvm.context.get_global_context() +@@ -640,7 +653,7 @@ + def test_version(self): + major, minor, patch = llvm.llvm_version_info + # one of these can be valid +- valid = [(11,)] ++ valid = [(11,), (12,), (13,), (14,)] + self.assertIn((major,), valid) + self.assertIn(patch, range(10)) diff --git a/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..01f81467022 --- /dev/null +++ b/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,58 @@ +easyblock = 'PythonBundle' + +name = 'numba' +version = '0.56.4' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://numba.pydata.org/' +description = """Numba is an Open Source NumPy-aware optimizing compiler for +Python sponsored by Continuum Analytics, Inc. It uses the remarkable LLVM +compiler infrastructure to compile Python syntax to machine code.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('LLVM', '14.0.3'), + ('CUDA', '11.7.0', '', SYSTEM), +] + +use_pip = True +sanity_pip_check = True + +local_llvmlite_preinstallopts = "export LLVM_CONFIG=${EBROOTLLVM}/bin/llvm-config && " +local_llvmlite_preinstallopts += "export LLVMLITE_SKIP_LLVM_VERSION_CHECK=1 && " + + +exts_list = [ + ('llvmlite', '0.39.1', { + 'preinstallopts': local_llvmlite_preinstallopts, + 'patches': ['llvmlite-0.39.1_fix-LLVM-14.patch'], + 'checksums': [ + {'llvmlite-0.39.1.tar.gz': 'b43abd7c82e805261c425d50335be9a6c4f84264e34d6d6e475207300005d572'}, + {'llvmlite-0.39.1_fix-LLVM-14.patch': '39cde92d522cce45f8b93231059f7e2c69bc54dc7c35c4c6eaee3423f3f04d17'}, + ], + }), + (name, version, { + # 'patches': ['numba-0.54.1_fix-numpy-1.21.patch'], + 'checksums': [ + {'numba-0.56.4.tar.gz': '32d9fef412c81483d7efe0ceb6cf4d3310fde8b624a9cecca00f790573ac96ee'}, + ], + }), +] + +fix_python_shebang_for = ['bin/*'] + +sanity_check_paths = { + 'files': ['bin/numba', 'bin/pycc'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "python -m llvmlite.tests", + "numba --help", +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a.eb b/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a.eb new file mode 100644 index 00000000000..c24eb2ca63f --- /dev/null +++ b/easybuild/easyconfigs/n/numba/numba-0.56.4-foss-2022a.eb @@ -0,0 +1,55 @@ +easyblock = 'PythonBundle' + +name = 'numba' +version = '0.56.4' + +homepage = 'https://numba.pydata.org/' +description = """Numba is an Open Source NumPy-aware optimizing compiler for +Python sponsored by Continuum Analytics, Inc. It uses the remarkable LLVM +compiler infrastructure to compile Python syntax to machine code.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('LLVM', '14.0.3'), +] + +use_pip = True +sanity_pip_check = True + +local_llvmlite_preinstallopts = "export LLVM_CONFIG=${EBROOTLLVM}/bin/llvm-config && " +local_llvmlite_preinstallopts += "export LLVMLITE_SKIP_LLVM_VERSION_CHECK=1 && " + +exts_list = [ + ('llvmlite', '0.39.1', { + 'preinstallopts': local_llvmlite_preinstallopts, + 'patches': ['llvmlite-0.39.1_fix-LLVM-14.patch'], + 'checksums': [ + {'llvmlite-0.39.1.tar.gz': 'b43abd7c82e805261c425d50335be9a6c4f84264e34d6d6e475207300005d572'}, + {'llvmlite-0.39.1_fix-LLVM-14.patch': '39cde92d522cce45f8b93231059f7e2c69bc54dc7c35c4c6eaee3423f3f04d17'}, + ], + }), + (name, version, { + # 'patches': ['numba-0.54.1_fix-numpy-1.21.patch'], + 'checksums': [ + {'numba-0.56.4.tar.gz': '32d9fef412c81483d7efe0ceb6cf4d3310fde8b624a9cecca00f790573ac96ee'}, + ], + }), +] + +fix_python_shebang_for = ['bin/*'] + +sanity_check_paths = { + 'files': ['bin/numba', 'bin/pycc'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "python -m llvmlite.tests", + "numba --help", +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/o/OPARI2/OPARI2-2.0.7-GCCcore-11.2.0.eb b/easybuild/easyconfigs/o/OPARI2/OPARI2-2.0.7-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..acd3f2134b0 --- /dev/null +++ b/easybuild/easyconfigs/o/OPARI2/OPARI2-2.0.7-GCCcore-11.2.0.eb @@ -0,0 +1,44 @@ +# # +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2013-2019 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +# # + +easyblock = 'ConfigureMake' + +name = 'OPARI2' +version = '2.0.7' + +homepage = 'https://www.score-p.org' +description = """ + OPARI2, the successor of Forschungszentrum Juelich's OPARI, is a + source-to-source instrumentation tool for OpenMP and hybrid codes. + It surrounds OpenMP directives and runtime library calls with calls + to the POMP2 measurement interface. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['http://perftools.pages.jsc.fz-juelich.de/cicd/%(namelower)s/tags/%(namelower)s-%(version)s'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['e302a4cc265eb2a4aa27c16a90eabd9e1e58cb02a191dd1c4d86f9a0df128715'] + +builddependencies = [ + ('binutils', '2.37'), +] + + +sanity_check_paths = { + 'files': ['bin/opari2', 'include/opari2/pomp2_lib.h'], + 'dirs': [], +} + +sanity_check_commands = ['opari2-config --help'] + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-foss-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-foss-2018b-Perl-5.28.0.eb index 27e6168a39c..72562d32136 100644 --- a/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-foss-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-foss-2018b-Perl-5.28.0.eb @@ -37,7 +37,7 @@ buildopts = 'install CXX="$CXX" CXXFLAGS="$CXXFLAGS"' files_to_copy = ['bin'] postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/*.pl", + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/*.pl", "cp %(builddir)s/blasr-1.3.1 %(installdir)s/bin/blasr", # make sure all binaries/scripts and bin subdir have executable permissions "chmod -R a+rx %(installdir)s/bin", diff --git a/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-intel-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-intel-2018b-Perl-5.28.0.eb index 1e06cb1a67e..82609afabe3 100644 --- a/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-intel-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/o/OPERA/OPERA-2.0.6-intel-2018b-Perl-5.28.0.eb @@ -37,7 +37,7 @@ buildopts = 'install CXX="$CXX" CXXFLAGS="$CXXFLAGS"' files_to_copy = ['bin'] postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/*.pl", + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/bin/*.pl", "cp %(builddir)s/blasr-1.3.1 %(installdir)s/bin/blasr", # make sure all binaries/scripts and bin subdir have executable permissions "chmod -R a+rx %(installdir)s/bin", diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-5.0.4-gompi-2022a.eb b/easybuild/easyconfigs/o/ORCA/ORCA-5.0.4-gompi-2022a.eb new file mode 100644 index 00000000000..451b27578db --- /dev/null +++ b/easybuild/easyconfigs/o/ORCA/ORCA-5.0.4-gompi-2022a.eb @@ -0,0 +1,23 @@ +name = 'ORCA' +version = '5.0.4' + +homepage = 'https://orcaforum.kofo.mpg.de' +description = """ +ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum +chemistry with specific emphasis on spectroscopic properties of open-shell +molecules. It features a wide variety of standard quantum chemical methods +ranging from semiempirical methods to DFT to single- and multireference +correlated ab initio methods. It can also treat environmental and relativistic +effects.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +download_instructions = "Shared build of ORCA: download from https://orcaforum.kofo.mpg.de" +# mostly dynamically linked (SCALAPACK, OpenBLAS are still embedded) +sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi411.tar.xz' % version.replace('.', '_')] +checksums = [ + # orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz + 'c4ea5aea60da7bcb18a6b7042609206fbeb2a765c6fa958c5689d450b588b036', +] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/o/OSU-Micro-Benchmarks/OSU-Micro-Benchmarks-5.9-iimpi-2022a.eb b/easybuild/easyconfigs/o/OSU-Micro-Benchmarks/OSU-Micro-Benchmarks-5.9-iimpi-2022a.eb new file mode 100644 index 00000000000..ed75d86ee38 --- /dev/null +++ b/easybuild/easyconfigs/o/OSU-Micro-Benchmarks/OSU-Micro-Benchmarks-5.9-iimpi-2022a.eb @@ -0,0 +1,26 @@ +easyblock = 'ConfigureMake' + +name = 'OSU-Micro-Benchmarks' +version = '5.9' + +homepage = 'https://mvapich.cse.ohio-state.edu/benchmarks/' +description = """OSU Micro-Benchmarks""" + +toolchain = {'name': 'iimpi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://mvapich.cse.ohio-state.edu/download/mvapich/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['d619740a1c2cc7c02a9763931546b320d0fa4093c415ff3873c2958e121c0609'] + +local_benchmark_dirs = [ + 'libexec/osu-micro-benchmarks/mpi/%s' % x for x in ['collective', 'one-sided', 'pt2pt', 'startup'] +] +modextrapaths = {'PATH': local_benchmark_dirs} + +sanity_check_paths = { + 'files': [], + 'dirs': local_benchmark_dirs, +} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.2.0.eb b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.2.0.eb index 6fa20d819fa..c34cc8c99f1 100644 --- a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.2.0.eb +++ b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.2.0.eb @@ -39,6 +39,9 @@ dependencies = [ ('SIONlib', '1.7.4', '-tools'), ] +# set $PYTHON_FOR_GENERATOR to ':' to disable Python support (since we're not included Python 2.x as dependency) +preconfigopts = "export PYTHON_FOR_GENERATOR=':' && " + configopts = '--enable-shared' sanity_check_paths = { diff --git a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.3.0.eb b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.3.0.eb index 4c77f62f44d..2c088bb7158 100644 --- a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.3.0.eb +++ b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-8.3.0.eb @@ -39,6 +39,9 @@ dependencies = [ ('SIONlib', '1.7.6', '-tools'), ] +# set $PYTHON_FOR_GENERATOR to ':' to disable Python support (since we're not included Python 2.x as dependency) +preconfigopts = "export PYTHON_FOR_GENERATOR=':' && " + configopts = '--enable-shared' sanity_check_paths = { diff --git a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-9.3.0.eb b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-9.3.0.eb index 7c446a1051d..75ec06996ed 100644 --- a/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-9.3.0.eb +++ b/easybuild/easyconfigs/o/OTF2/OTF2-2.2-GCCcore-9.3.0.eb @@ -40,6 +40,9 @@ dependencies = [ ('SIONlib', '1.7.6', '-tools'), ] +# set $PYTHON_FOR_GENERATOR to ':' to disable Python support (since we're not included Python 2.x as dependency) +preconfigopts = "export PYTHON_FOR_GENERATOR=':' && " + configopts = '--enable-shared' sanity_check_paths = { diff --git a/easybuild/easyconfigs/o/OTF2/OTF2-3.0.2-GCCcore-11.2.0.eb b/easybuild/easyconfigs/o/OTF2/OTF2-3.0.2-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..7c4d60f0514 --- /dev/null +++ b/easybuild/easyconfigs/o/OTF2/OTF2-3.0.2-GCCcore-11.2.0.eb @@ -0,0 +1,50 @@ +# # +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# Copyright:: Copyright 2013-2019 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +# # + +easyblock = 'EB_Score_minus_P' + +name = 'OTF2' +version = '3.0.2' + +homepage = 'https://www.score-p.org' +description = """ + The Open Trace Format 2 is a highly scalable, memory efficient event trace + data format plus support library. It is the new standard trace format for + Scalasca, Vampir, and TAU and is open for other tools. + +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['http://perftools.pages.jsc.fz-juelich.de/cicd/%(namelower)s/tags/%(namelower)s-%(version)s'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['ae3a7ad83055d8f873738fee5031470652d31b9bcbf223dd556aea41f5f62303'] + +builddependencies = [ + ('binutils', '2.37'), +] +dependencies = [ + # SIONlib container support (optional): + ('SIONlib', '1.7.7', '-tools'), +] + +configopts = '--enable-shared' + + +sanity_check_paths = { + 'files': ['bin/otf2-config', 'include/otf2/otf2.h', + 'lib/libotf2.a', 'lib/libotf2.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = ['%(namelower)s-config --help'] + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12-GCC-10.2.0.eb b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12-GCC-10.2.0.eb index a0d4dffee1d..c98d769985e 100644 --- a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12-GCC-10.2.0.eb @@ -17,7 +17,7 @@ patches = [ ('timing.tgz', '.'), '%(name)s-0.3.7_fix-possible-memory-leak-after-fork.patch', '%(name)s-%(version)s_add-missing-params-for-power.patch', - '%(name)s-0.3.15_icelake-detection.patch', + '%(name)s-0.3.12_icelake-detection.patch', ] checksums = [ '65a7d3a4010a4e3bd5c0baa41a234797cd3a1735449a4a5902129152601dc57b', # v0.3.12.tar.gz @@ -27,7 +27,8 @@ checksums = [ '4b3ab7260975ea2cfd7460731c0201b2c1e374cd83ae90d55b8da3e670633ba0', # OpenBLAS-0.3.12_add-missing-params-for-power.patch '4454af07290d1fe33e414023a41bb8999d6ee31887e194daa72bd23d46a0072a', - '9cc47898ba4ad090011dbb0b29e597a13eeebd49a52d4dc94e975743072724b7', # OpenBLAS-0.3.15_icelake-detection.patch + # OpenBLAS-0.3.12_icelake-detection.patch + '9cc47898ba4ad090011dbb0b29e597a13eeebd49a52d4dc94e975743072724b7', ] # extensive testing can be enabled by uncommenting the line below diff --git a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12_icelake-detection.patch b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12_icelake-detection.patch new file mode 100644 index 00000000000..618c165930b --- /dev/null +++ b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.12_icelake-detection.patch @@ -0,0 +1,75 @@ +Add autodetection for Intel Ice Lake SP +https://github.com/xianyi/OpenBLAS/pull/3233 +diff --git a/cpuid_x86.c b/cpuid_x86.c +index 44704fcd9..18ff122e5 100644 +--- a/cpuid_x86.c ++++ b/cpuid_x86.c +@@ -1398,6 +1398,17 @@ int get_cpuname(void){ + return CPUTYPE_SANDYBRIDGE; + else + return CPUTYPE_NEHALEM; ++ case 10: // Ice Lake SP ++ if(support_avx512_bf16()) ++ return CPUTYPE_COOPERLAKE; ++ if(support_avx512()) ++ return CPUTYPE_SKYLAKEX; ++ if(support_avx2()) ++ return CPUTYPE_HASWELL; ++ if(support_avx()) ++ return CPUTYPE_SANDYBRIDGE; ++ else ++ return CPUTYPE_NEHALEM; + } + break; + case 7: // family 6 exmodel 7 +@@ -2112,7 +2123,22 @@ int get_coretype(void){ + #endif + else + return CORE_NEHALEM; +-#endif ++#endif ++ if (model == 10) ++#ifndef NO_AVX512 ++ if(support_avx512_bf16()) ++ return CORE_COOPERLAKE; ++ return CORE_SKYLAKEX; ++#else ++ if(support_avx()) ++#ifndef NO_AVX2 ++ return CORE_HASWELL; ++#else ++ return CORE_SANDYBRIDGE; ++#endif ++ else ++ return CORE_NEHALEM; ++#endif + break; + case 7: + if (model == 10) +diff --git a/driver/others/dynamic.c b/driver/others/dynamic.c +index 158e1b3da..46ad06a7c 100644 +--- a/driver/others/dynamic.c ++++ b/driver/others/dynamic.c +@@ -621,6 +621,22 @@ static gotoblas_t *get_coretype(void){ + return &gotoblas_NEHALEM; + } + } ++ if (model == 10) { ++ // Ice Lake SP ++ if(support_avx512_bf16()) ++ return &gotoblas_COOPERLAKE; ++ if (support_avx512()) ++ return &gotoblas_SKYLAKEX; ++ if(support_avx2()) ++ return &gotoblas_HASWELL; ++ if(support_avx()) { ++ openblas_warning(FALLBACK_VERBOSE, SANDYBRIDGE_FALLBACK); ++ return &gotoblas_SANDYBRIDGE; ++ } else { ++ openblas_warning(FALLBACK_VERBOSE, NEHALEM_FALLBACK); ++ return &gotoblas_NEHALEM; ++ } ++ } + return NULL; + case 7: + if (model == 10) // Goldmont Plus diff --git a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15-GCC-10.3.0.eb b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15-GCC-10.3.0.eb index 6f209915e17..3b8d83f4116 100644 --- a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15-GCC-10.3.0.eb @@ -23,7 +23,7 @@ checksums = [ '30a99dec977594b387a17f49904523e6bc8dd88bd247266e83485803759e4bbe', # v0.3.15.tar.gz 'f328d88b7fa97722f271d7d0cfea1c220e0f8e5ed5ff01d8ef1eb51d6f4243a1', # large.tgz '999c65f8ea8bd4eac7f1c7f3463d4946917afd20a997807300fe35d70122f3af', # timing.tgz - '9cc47898ba4ad090011dbb0b29e597a13eeebd49a52d4dc94e975743072724b7', # OpenBLAS-0.3.15_icelake-detection.patch + 'aa96e1c3b1532dbafe4b6e8591688ef200e99304a902851f342cb9d467219762', # OpenBLAS-0.3.15_icelake-detection.patch 'ba7bd45af9fe0516f8c9b1cf047eec7b833996e481bc925d4fb2563865d3db38', # OpenBLAS-0.3.15_fix-aarch64.patch # OpenBLAS-0.3.15_workaround-gcc-miscompilation.patch 'e6b326fb8c4a8a6fd07741d9983c37a72c55c9ff9a4f74a80e1352ce5f975971', diff --git a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15_icelake-detection.patch b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15_icelake-detection.patch index 618c165930b..14a317cea1b 100644 --- a/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15_icelake-detection.patch +++ b/easybuild/easyconfigs/o/OpenBLAS/OpenBLAS-0.3.15_icelake-detection.patch @@ -46,6 +46,24 @@ index 44704fcd9..18ff122e5 100644 break; case 7: if (model == 10) +@@ -2135,13 +2161,13 @@ + case 8: + if (model == 12) { // Tiger Lake + if(support_avx512()) +- return CPUTYPE_SKYLAKEX; ++ return CORE_SKYLAKEX; + if(support_avx2()) +- return CPUTYPE_HASWELL; ++ return CORE_HASWELL; + if(support_avx()) +- return CPUTYPE_SANDYBRIDGE; ++ return CORE_SANDYBRIDGE; + else +- return CPUTYPE_NEHALEM; ++ return CORE_NEHALEM; + } + if (model == 14) { // Kaby Lake + if(support_avx()) diff --git a/driver/others/dynamic.c b/driver/others/dynamic.c index 158e1b3da..46ad06a7c 100644 --- a/driver/others/dynamic.c diff --git a/easybuild/easyconfigs/o/OpenEXR/OpenEXR-3.1.5-GCCcore-12.2.0.eb b/easybuild/easyconfigs/o/OpenEXR/OpenEXR-3.1.5-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..51ef158f691 --- /dev/null +++ b/easybuild/easyconfigs/o/OpenEXR/OpenEXR-3.1.5-GCCcore-12.2.0.eb @@ -0,0 +1,38 @@ +easyblock = 'CMakeMake' + +name = 'OpenEXR' +version = '3.1.5' + +homepage = 'https://www.openexr.com/' +description = """OpenEXR is a high dynamic-range (HDR) image file format developed by Industrial Light & Magic + for use in computer imaging applications""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/%(namelower)s/%(namelower)s/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['93925805c1fc4f8162b35f0ae109c4a75344e6decae5a240afdfce25f8a433ec'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] +dependencies = [ + ('Imath', '3.1.6'), + ('zlib', '1.2.12') +] + +local_libs, local_bins = [ + ['Iex', 'IlmThread', 'OpenEXR', 'OpenEXRUtil'], + ['envmap', 'header', 'makepreview', 'maketiled', 'multipart', 'multiview', 'stdattr'] +] + +sanity_check_paths = { + 'files': ( + ['lib/lib%s.%s' % (s, SHLIB_EXT) for s in local_libs] + + ['bin/exr%s' % b for b in local_bins] + ), + 'dirs': ['include/%(name)s', 'share'], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/o/OpenFold/OpenFold-1.0.1-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/o/OpenFold/OpenFold-1.0.1-foss-2021a-CUDA-11.3.1.eb index fc4c449b810..7f64d549550 100644 --- a/easybuild/easyconfigs/o/OpenFold/OpenFold-1.0.1-foss-2021a-CUDA-11.3.1.eb +++ b/easybuild/easyconfigs/o/OpenFold/OpenFold-1.0.1-foss-2021a-CUDA-11.3.1.eb @@ -33,12 +33,16 @@ dependencies = [ # OpenFold also requires the AlphaFold modification to OpenMM # https://github.com/aqlaboratory/openfold/blob/v1.0.0/scripts/install_third_party_dependencies.sh#L20-L24 # https://github.com/aqlaboratory/openfold/blob/v1.0.0/lib/openmm.patch - ('OpenMM', '7.5.1', '-DeepMind-patch'), + ('OpenMM', '7.5.1', '-CUDA-%(cudaver)s-DeepMind-patch'), ] use_pip = True +# flash_attn (FlashAttention) is optional, speeds up MSA attention for sequences with < 1000 residues exts_list = [ + ('flash_attn', '0.2.8', { + 'checksums': ['b54fee86463cdb9933e8d47e500c52f3eaf283f1c8a9d96099e62acc7dc0be1f'], + }), ('PDBFixer', '1.7', { 'source_urls': ['https://github.com/openmm/pdbfixer/archive/refs/tags/'], 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], @@ -80,13 +84,44 @@ exts_list = [ }), ] +local_resources_dir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/openfold/resources/' +# local_resources_target_dir = '/databases/bio/%(namelower)s-%(version)s' + +local_scp_url = 'https://git.scicore.unibas.ch/schwede/openstructure/-/raw/' +local_scp_url += '7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt' + +postinstallcmds = [ + 'cp -a run_pretrained_openfold.py thread_sequence.py train_openfold.py %(installdir)s/bin', + 'cp -a scripts %(installdir)s/bin', + 'chmod -R a+x %(installdir)s/bin', + # download stereo_chemical_props.txt + copy it to openfold/resources directory, + # see also install_third_party_dependencies.sh script; + # we currently can't let EasyBuild download (and cache + checksum) this, + # because an extension can only have a single source file, and (Python)Bundle doesn't allow any "parent" downloads + "cd %%(builddir)s && curl -OL %s && cp -a stereo_chemical_props.txt %s" % (local_scp_url, local_resources_dir), + # manually download openfold parameters and alphafold parameters + # see scripts download_alphafold_params.sh + download_openfold_params.sh + # download to local_resources_target_dir and add symlinks in local_resources_dir + # or download directly into local_resources_dir + # 'ln -s %s/openfold_params %s' % (local_resources_target_dir, local_resources_dir), + # 'ln -s %s/params %s' % (local_resources_target_dir, local_resources_dir), +] + +fix_python_shebang_for = ['bin/*.py', '/bin/scripts/*.py'] + +modextrapaths = { + 'PATH': 'bin/scripts', +} + sanity_check_paths = { - 'files': ['bin/pdbfixer'], - 'dirs': ['lib/python%(pyshortver)s/site-packages'], + 'files': ['bin/pdbfixer', 'bin/run_pretrained_openfold.py', + 'lib/python%(pyshortver)s/site-packages/openfold/resources/stereo_chemical_props.txt'], + 'dirs': ['bin/scripts', 'lib/python%(pyshortver)s/site-packages'], } sanity_check_commands = [ "pdbfixer --help", + "run_pretrained_openfold.py --help", ] sanity_pip_check = True diff --git a/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021a-CUDA-11.3.1-DeepMind-patch.eb b/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021a-CUDA-11.3.1-DeepMind-patch.eb new file mode 100644 index 00000000000..44bbbce31f6 --- /dev/null +++ b/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021a-CUDA-11.3.1-DeepMind-patch.eb @@ -0,0 +1,64 @@ +easyblock = 'CMakeMake' + +name = 'OpenMM' +version = '7.5.1' +versionsuffix = '-CUDA-%(cudaver)s-DeepMind-patch' + +homepage = 'https://openmm.org' +description = "OpenMM is a toolkit for molecular simulation." + +toolchain = {'name': 'foss', 'version': '2021a'} +toolchainopts = {'opt': True} + +source_urls = ['https://github.com/openmm/openmm/archive/'] +sources = ['%(version)s.tar.gz'] +patches = [ + ('OpenMM-%(version)s_DeepMind.patch', 'wrappers/python'), + '%(name)s-7.5.0_fix_path_to_nvcc.patch', +] +checksums = [ + {'7.5.1.tar.gz': 'c88d6946468a2bde2619acb834f57b859b5e114a93093cf562165612e10f4ff7'}, + {'OpenMM-7.5.1_DeepMind.patch': '1b109dfff3af5c6aa70690bca14618612953c68840a7e64f679db7ca33c1aff6'}, + {'OpenMM-7.5.0_fix_path_to_nvcc.patch': '050d5b81e70b34d06ef87eafc6d540b2cf716a61f53b1d2a3786504da3ec2e3c'}, +] + +builddependencies = [ + ('CMake', '3.20.1'), + ('Doxygen', '1.9.1'), +] + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('CUDA', '11.3.1', '', SYSTEM), + ('SWIG', '4.0.2'), +] + +# Flags for CUDA-enabled build +configopts = "-DOPENMM_BUILD_CUDA_LIB=ON" + +# defining OPENMM_CUDA_COMPILER=nvcc on pretestops causes 1 test to fail: https://github.com/openmm/openmm/issues/3373 +pretestopts = " CTEST_OUTPUT_ON_FAILURE=1" +local_ignore_pattern = "(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)" +runtest = """test -e ARGS="-E \'%s\'" """ % local_ignore_pattern + +preinstallopts = ' export OPENMM_INCLUDE_PATH=%(installdir)s/include && ' +preinstallopts += ' export OPENMM_LIB_PATH=%(installdir)s/lib && ' + +# required to install the python API +installopts = ' && cd python && python setup.py build && python setup.py install --prefix=%(installdir)s' + +sanity_check_paths = { + 'files': ['lib/libOpenMM.%s' % SHLIB_EXT, 'lib/python%(pyshortver)s/site-packages/simtk/openmm/openmm.py'], + 'dirs': [] +} + +sanity_check_commands = ["python -m simtk.testInstallation"] + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', + 'OPENMM_INCLUDE_PATH': 'include', + 'OPENMM_LIB_PATH': 'lib', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021b-DeepMind-patch.eb b/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021b-DeepMind-patch.eb new file mode 100644 index 00000000000..e290a831169 --- /dev/null +++ b/easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021b-DeepMind-patch.eb @@ -0,0 +1,53 @@ +easyblock = 'CMakeMake' + +name = 'OpenMM' +version = '7.5.1' +versionsuffix = '-DeepMind-patch' + +homepage = 'https://openmm.org' +description = "OpenMM is a toolkit for molecular simulation." + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'opt': True} + +source_urls = ['https://github.com/openmm/openmm/archive/'] +sources = ['%(version)s.tar.gz'] +patches = [('OpenMM-%(version)s_DeepMind.patch', 'wrappers/python')] +checksums = [ + 'c88d6946468a2bde2619acb834f57b859b5e114a93093cf562165612e10f4ff7', + '1b109dfff3af5c6aa70690bca14618612953c68840a7e64f679db7ca33c1aff6', +] + +builddependencies = [ + ('CMake', '3.22.1'), + ('Doxygen', '1.9.1'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('SWIG', '4.0.2'), +] + +runtest = """test -e ARGS="-E \'(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)|(HippoNonbondedForce)\'" """ + +preinstallopts = ' export OPENMM_INCLUDE_PATH=%(installdir)s/include && ' +preinstallopts += ' export OPENMM_LIB_PATH=%(installdir)s/lib && ' + +# required to install the python API +installopts = ' && cd python && python setup.py build && python setup.py install --prefix=%(installdir)s' + +sanity_check_paths = { + 'files': ['lib/libOpenMM.%s' % SHLIB_EXT, 'lib/python%(pyshortver)s/site-packages/simtk/openmm/openmm.py'], + 'dirs': [] +} + +sanity_check_commands = ["python -m simtk.testInstallation"] + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', + 'OPENMM_INCLUDE_PATH': 'include', + 'OPENMM_LIB_PATH': 'lib', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.1-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.1-intel-compilers-2021.4.0.eb new file mode 100755 index 00000000000..6e354371c1c --- /dev/null +++ b/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.1-intel-compilers-2021.4.0.eb @@ -0,0 +1,50 @@ +name = 'OpenMPI' +version = '4.1.1' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_BZ2] +patches = [ + 'OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch', + 'OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch', + 'OpenMPI-4.1.1_opal-pmix-package-rank.patch', + 'OpenMPI-4.1.1_pmix3x-protection.patch', + 'OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch', +] +checksums = [ + 'e24f7a778bd11a71ad0c14587a7f5b00e68a71aa5623e2157bafee3d44c07cda', # openmpi-4.1.1.tar.bz2 + # OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch + 'a189d834506f3d7c31eda6aa184598a3631ea24a94bc551d5ed1f053772ca49e', + # OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch + '8acee6c9b2b4bf12873a39b85a58ca669de78e90d26186e52f221bb4853abc4d', + '04353672cf7be031e5306c94068d7012d99e6cd94b69d93230797ffcd7f31903', # OpenMPI-4.1.1_opal-pmix-package-rank.patch + '384ef9f1fa803b0d71dae2ec0748d0f20295992437532afedf21478bda164ff8', # OpenMPI-4.1.1_pmix3x-protection.patch + # OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch + 'a94a74b174ce783328abfd3656ff5196b89ef4c819fe4c8b8a0f1277123e76ea', +] + + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('hwloc', '2.5.0'), + ('libevent', '2.1.12'), + ('UCX', '1.11.2'), + ('libfabric', '1.13.2'), + ('PMIx', '4.1.0'), +] + +# disable MPI1 compatibility for now, see what breaks... +# configopts = '--enable-mpi1-compatibility ' + +# to enable SLURM integration (site-specific) +# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr' + +moduleclass = 'mpi' diff --git a/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb b/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb new file mode 100644 index 00000000000..634b2a2f67b --- /dev/null +++ b/easybuild/easyconfigs/o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb @@ -0,0 +1,62 @@ +name = 'OpenMPI' +version = '4.1.5' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_BZ2] +patches = [ + 'OpenMPI-4.1.1_build-with-internal-cuda-header.patch', + 'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch', +] +checksums = [ + {'openmpi-4.1.5.tar.bz2': 'a640986bc257389dd379886fdae6264c8cfa56bc98b71ce3ae3dfbd8ce61dbe3'}, + {'OpenMPI-4.1.1_build-with-internal-cuda-header.patch': + '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83'}, + {'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch': + 'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e'}, +] + +builddependencies = [ + ('pkgconf', '1.9.3'), + ('Perl', '5.36.0'), + ('Autotools', '20220317'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('hwloc', '2.8.0'), + ('libevent', '2.1.12'), + ('UCX', '1.13.1'), + ('libfabric', '1.16.1'), + ('PMIx', '4.2.2'), + ('UCC', '1.1.0'), +] + +# Update configure to include changes from the "internal-cuda" patch +# by running a subset of autogen.pl sufficient to achieve this +# without doing the full, long-running regeneration. +preconfigopts = ' && '.join([ + 'cd config', + 'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh', + 'cd ..', + 'autoconf', + 'autoheader', + 'aclocal', + 'automake', + '' +]) + +# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted. +configopts = '--with-cuda=internal ' + +# disable MPI1 compatibility for now, see what breaks... +# configopts += '--enable-mpi1-compatibility ' + +# to enable SLURM integration (site-specific) +# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr' + +moduleclass = 'mpi' diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a-noGA.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a-noGA.eb index fb6ba76e942..b7411caf8a6 100644 --- a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a-noGA.eb +++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a-noGA.eb @@ -45,6 +45,8 @@ modextravars = { 'MOLCAS_SOURCE': '%(installdir)s', } +sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify'] + sanity_check_paths = { 'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT, 'sbin/help_basis', 'pymolcas'], diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb index 412aae94403..58cdb96d1a4 100644 --- a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb +++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb @@ -46,6 +46,8 @@ modextravars = { 'MOLCAS_SOURCE': '%(installdir)s', } +sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify'] + sanity_check_paths = { 'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT, 'sbin/help_basis', 'pymolcas'], diff --git a/easybuild/easyconfigs/o/OpenSSL/OpenSSL-1.1.eb b/easybuild/easyconfigs/o/OpenSSL/OpenSSL-1.1.eb index d5f4151e2f2..ee1e94ca6bb 100644 --- a/easybuild/easyconfigs/o/OpenSSL/OpenSSL-1.1.eb +++ b/easybuild/easyconfigs/o/OpenSSL/OpenSSL-1.1.eb @@ -6,7 +6,7 @@ minimum_openssl_version = '1.1.1' homepage = 'https://www.openssl.org/' description = """The OpenSSL Project is a collaborative effort to develop a robust, commercial-grade, full-featured, - and Open Source toolchain implementing the Secure Sockets Layer (SSL v2/v3) and Transport Layer Security (TLS v1) + and Open Source toolchain implementing the Secure Sockets Layer (SSL v2/v3) and Transport Layer Security (TLS v1) protocols as well as a full-strength general purpose cryptography library. """ toolchain = SYSTEM @@ -27,11 +27,11 @@ builddependencies = [('pkgconf', '1.8.0')] # component list, which will be build and installed as usual. components = [ - (name, '1.1.1o', { + (name, '1.1.1t', { 'easyblock': 'EB_OpenSSL', 'source_urls': ['https://www.openssl.org/source/'], 'sources': [SOURCELOWER_TAR_GZ], - 'checksums': ['9384a2b0570dd80358841464677115df785edb941c71211f75076d72fe6b438f'], + 'checksums': ['8dee9b24bdb1dcbf0c3d1e9b02fb8f6bf22165e807f45adeb7c9677536859d3b'], 'start_dir': '%(namelower)s-%(version)s', }), ] diff --git a/easybuild/easyconfigs/o/Optuna/Optuna-3.1.0-foss-2022a.eb b/easybuild/easyconfigs/o/Optuna/Optuna-3.1.0-foss-2022a.eb new file mode 100644 index 00000000000..c22e7e088b0 --- /dev/null +++ b/easybuild/easyconfigs/o/Optuna/Optuna-3.1.0-foss-2022a.eb @@ -0,0 +1,57 @@ +easyblock = 'PythonBundle' + +name = 'Optuna' +version = '3.1.0' + +homepage = "https://optuna.org/" +description = """Optuna is an automatic hyperparameter optimization software framework, +particularly designed for machine learning. It features an imperative, +define-by-run style user API. Thanks to our define-by-run API, the code written +with Optuna enjoys high modularity, and the user of Optuna can dynamically +construct the search spaces for the hyperparameters.""" + + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('PyYAML', '6.0'), + ('SciPy-bundle', '2022.05'), + ('tqdm', '4.64.0'), + ('matplotlib', '3.5.2'), # optional + ('plotly.py', '5.12.0'), # optional + ('redis-py', '4.5.1'), # optional + ('scikit-learn', '1.1.2'), # optional + ('Mako', '1.2.0'), + ('Greenlet', '2.0.2'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('alembic', '1.9.3', { + 'checksums': ['8fd6aaea56f5a703a190d25a705dfa91d7c313bb71de2f9c68f5abdcaf5df164'], + }), + ('cmaes', '0.9.1', { + 'checksums': ['d122f8d46377f643a150c85ffc81c4e33909a34cfdcb522ee7a6fb17ea4f232c'], + }), + ('colorlog', '6.7.0', { + 'checksums': ['bd94bd21c1e13fac7bd3153f4bc3a7dc0eb0974b8bc2fdf1a989e474f6e582e5'], + }), + ('SQLAlchemy', '2.0.3', { + 'checksums': ['c2b924f6d0162ed1c0d8f47db1e56498702b1c3c953ad84f0eefbf5b4e53bb05'], + }), + ('%(namelower)s', version, { + 'use_pip_extras': 'optional', + 'checksums': ['96c7c92860c8692d3aa569d749e72b121422cb4af0ed3ad4bfbc445b61416919'], + }), +] + +sanity_check_paths = { + 'files': ['bin/optuna'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} +sanity_check_commands = [('optuna', '--help')] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/o/occt/occt-7.5.0p1-foss-2022a.eb b/easybuild/easyconfigs/o/occt/occt-7.5.0p1-foss-2022a.eb new file mode 100644 index 00000000000..40e83e5f3fc --- /dev/null +++ b/easybuild/easyconfigs/o/occt/occt-7.5.0p1-foss-2022a.eb @@ -0,0 +1,47 @@ +easyblock = 'CMakeMake' + +name = 'occt' +version = '7.5.0p1' + +homepage = 'https://www.opencascade.com/' +description = """Open CASCADE Technology (OCCT) is an object-oriented C++ +class library designed for rapid production of sophisticated domain-specific +CAD/CAM/CAE applications.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://files.salome-platform.org/Salome/other'] +sources = ['opencascade-%(version)s.tar.gz'] +checksums = ['c0bbe42f0c41b6dcd6a39a83961ca7e414eb2d5d919f4dcb930096f2a423a578'] + +builddependencies = [ + ('CMake', '3.24.3'), + ('Doxygen', '1.9.4'), +] +dependencies = [ + ('Mesa', '22.0.3'), + ('freetype', '2.12.1'), + ('Tcl', '8.6.12'), + ('Tk', '8.6.12'), + ('FreeImage', '3.18.0'), + ('tbb', '2021.5.0'), +] + + +separate_build_dir = True + +configopts = "-DUSE_FREEIMAGE=ON -D3RDPARTY_FREEIMAGE_DIR=$EBROOTFREEIMAGE " +configopts += "-D3RDPARTY_TBB_DIR=$EBROOTTBB " +configopts += "-D3RDPARTY_TCL_DIR=$EBROOTTCL " +configopts += "-D3RDPARTY_TK_DIR=$EBROOTTK " +configopts += "-D3RDPARTY_FREETYPE_DIR=$EBROOTFREETYPE " + +sanity_check_paths = { + 'files': ['bin/DRAWEXE', 'bin/env.sh'], + 'dirs': ['lib/cmake/opencascade'], +} + +sanity_check_commands = ['DRAWEXE -h'] + +moduleclass = 'cae' diff --git a/easybuild/easyconfigs/p/PAML/PAML-4.10.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/PAML/PAML-4.10.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..c7fc5f25404 --- /dev/null +++ b/easybuild/easyconfigs/p/PAML/PAML-4.10.5-GCCcore-11.3.0.eb @@ -0,0 +1,46 @@ +easyblock = 'MakeCp' + +name = 'PAML' +version = '4.10.5' + +homepage = 'http://abacus.gene.ucl.ac.uk/software/paml.html' +description = """PAML is a package of programs for phylogenetic + analyses of DNA or protein sequences using maximum likelihood.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +github_account = 'abacus-gene' + +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['1bb40ea7c976d961a4f46b76e950423f6f252d7060bc621cbf29c9743b88a063'] + +builddependencies = [('binutils', '2.38')] + +start_dir = 'src' + +prebuildopts = "sed -i 's/enum/extern enum/g' paml.h &&" +buildopts = 'CC="$CC" CFLAGS="$CFLAGS"' + +files_to_copy = [ + # (['%(builddir)s/%(namelower)s%(version)s/README.txt'], ''), + (['README.txt', 'LICENSE'], ''), + (['src/baseml', 'src/basemlg', 'src/chi2', 'src/codeml', 'src/evolver'], 'bin'), + (['src/infinitesites', 'src/mcmctree', 'src/pamp', 'src/yn00'], 'bin'), + (['dat/*'], 'dat'), + (['doc/*'], 'doc'), + (['examples/*'], 'examples'), + (['Technical/*'], 'Technical'), +] + +sanity_check_paths = { + 'files': ['examples/baseml.ctl', 'examples/codeml.ctl', 'bin/baseml', 'bin/codeml'], + 'dirs': ['dat', 'doc', 'examples'], +} + +sanity_check_commands = [ + "mkdir -p %(builddir)s && cp -a %(installdir)s/examples/HIVNSsites %(builddir)s && " + "cd %(builddir)s/HIVNSsites && codeml", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0-GCCcore-11.3.0.eb index 209e88d199b..57ba7388d94 100644 --- a/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0-GCCcore-11.3.0.eb @@ -23,7 +23,11 @@ toolchain = {'name': 'GCCcore', 'version': '11.3.0'} source_urls = ['https://icl.cs.utk.edu/projects/papi/downloads/'] sources = [SOURCELOWER_TAR_GZ] -checksums = ['799dcc317a47da96beaeed445812ecb6ae49df7c0504a4569797c1f7d74c4fd2'] +patches = ['%(name)s-%(version)s_fix-compile-warning.patch'] +checksums = [ + '799dcc317a47da96beaeed445812ecb6ae49df7c0504a4569797c1f7d74c4fd2', + {'PAPI-7.0.0_fix-compile-warning.patch': 'a5d2b266669d55cb0280b4c2fed1a53c7705eb5bad7fc7d247a414e81b3f65a8'}, +] builddependencies = [ ('binutils', '2.38'), diff --git a/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0_fix-compile-warning.patch b/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0_fix-compile-warning.patch new file mode 100644 index 00000000000..062d326dbc5 --- /dev/null +++ b/easybuild/easyconfigs/p/PAPI/PAPI-7.0.0_fix-compile-warning.patch @@ -0,0 +1,21 @@ +Fix error during compilation caused by a warning: +pfmlib_perf_event_pmu.c: In function gen_tracepoint_table: +pfmlib_perf_event_pmu.c:433:27: Error: p could be used uninitialized [-Werror=maybe-uninitialized] + 433 | p->modmsk = 0, + | ~~~~~~~~~~^~~ +cc1: All warnings handled as errors + +Author: Alexander Grund (TU Dresden) + +diff -aur a/src/libpfm4/lib/pfmlib_perf_event_pmu.c b/src/libpfm4/lib/pfmlib_perf_event_pmu.c +--- a/src/libpfm4/lib/pfmlib_perf_event_pmu.c 2023-02-02 15:07:10.990410868 +0100 ++++ b/src/libpfm4/lib/pfmlib_perf_event_pmu.c 2023-02-02 15:05:51.962978074 +0100 +@@ -361,7 +361,7 @@ + { + DIR *dir1, *dir2; + struct dirent *d1, *d2; +- perf_event_t *p; ++ perf_event_t *p = NULL; + perf_umask_t *um; + char d2path[MAXPATHLEN]; + char idpath[MAXPATHLEN]; diff --git a/easybuild/easyconfigs/p/PCRE/PCRE-8.45-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/PCRE/PCRE-8.45-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..1f099f8c63d --- /dev/null +++ b/easybuild/easyconfigs/p/PCRE/PCRE-8.45-GCCcore-12.2.0.eb @@ -0,0 +1,45 @@ +easyblock = 'ConfigureMake' + +name = 'PCRE' +version = '8.45' + +homepage = 'https://www.pcre.org/' + +description = """ + The PCRE library is a set of functions that implement regular expression + pattern matching using the same syntax and semantics as Perl 5. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = [ + SOURCEFORGE_SOURCE, + 'https://ftp.pcre.org/pub/pcre/', +] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['4e6ce03e0336e8b4a3d6c2b70b1c5e18590a5673a98186da90d4f33c23defc09'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.12'), +] + +configopts = ' '.join([ + '--enable-utf', + '--enable-unicode-properties', + '--enable-pcre16', + '--enable-pcre32', +]) + +sanity_check_paths = { + 'files': ['bin/pcre-config', 'include/pcre.h', + 'share/man/man3/pcre.3', 'lib/libpcre32.%s' % SHLIB_EXT], + 'dirs': ['lib/pkgconfig', 'share/doc/pcre/html', 'share/man/man1'], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/p/PDT/PDT-3.25.1-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/PDT/PDT-3.25.1-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..2e977b2ffc6 --- /dev/null +++ b/easybuild/easyconfigs/p/PDT/PDT-3.25.1-GCCcore-11.2.0.eb @@ -0,0 +1,37 @@ +# # +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2013-2019 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +# # + +name = 'PDT' +version = '3.25.1' + +homepage = 'https://www.cs.uoregon.edu/research/pdt/' +description = """ + Program Database Toolkit (PDT) is a framework for analyzing source code + written in several programming languages and for making rich program + knowledge accessible to developers of static and dynamic analysis tools. + PDT implements a standard program representation, the program database + (PDB), that can be accessed in a uniform way through a class library + supporting common PDB operations. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['http://tau.uoregon.edu/pdt_releases/'] +sources = ['pdtoolkit-%(version)s.tar.gz'] +checksums = ['0b6f8a6b8769c181b2ae6cae7298f04b8e3e3d68066f598ed24574e19500bc97'] + +builddependencies = [ + ('binutils', '2.37'), +] + + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0-foss-2021a.eb b/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0-foss-2021a.eb new file mode 100644 index 00000000000..a75ba7b43f0 --- /dev/null +++ b/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0-foss-2021a.eb @@ -0,0 +1,66 @@ +easyblock = 'PythonBundle' + +name = 'PIPITS' +version = '3.0' + +homepage = 'https://github.com/hsgweon/pipits' +description = """An automated pipeline for analyses of fungal internal transcribed spacer (ITS) sequences +from the Illumina sequencing platform.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('h5py', '3.2.1'), + ('VSEARCH', '2.21.1'), + ('FASTX-Toolkit', '0.0.14'), + ('ITSx', '1.1.3'), + ('HMMER', '3.3.2'), + ('RDP-Classifier', '2.13', '-Java-11', SYSTEM), + ('SeqKit', '2.1.0', '', SYSTEM), +] + +use_pip = True + +exts_list = [ + ('biom-format', '2.1.10', { + 'modulename': 'biom', + 'checksums': ['f5a277a8144f0b114606852c42f657b9cfde44b3cefa0b2638ab1c1d5e1d0488'], + }), + ('python-utils', '3.1.0', { + 'checksums': ['4dace6420c5f50d6509251fa0aee0e2a0b826bbc8a5d2a6d7e99dca80e78a7f3'], + }), + ('progressbar2', '4.0.0', { + 'modulename': 'progressbar', + 'checksums': ['14d3165a1781d053ffaa117daf27cc706128d2ec1d2977fdb05b6bb079888013'], + }), + ('pispino', '1.1', { + 'source_tmpl': '%(version)s.tar.gz', + 'source_urls': ['https://github.com/hsgweon/pispino/archive/'], + 'checksums': ['8fb2e1c0ae38ecca7c637de9c0b655eb18fc67d7838ceb5a6902555ea12416c0'], + }), + (name, version, { + 'patches': ['PIPITS-3.0_remove-conda-commands.patch'], + 'source_tmpl': '%(version)s.tar.gz', + 'source_urls': ['https://github.com/hsgweon/pipits/archive/'], + 'checksums': [ + {'3.0.tar.gz': 'ee9f142e473e57b186760d940131610c16bdfe57eefca935df35779fd85377bd'}, + {'PIPITS-3.0_remove-conda-commands.patch': + 'd4be41ac4d6d37a19ad09b06c1f05ed83921aa59dc4b04b38fa257e6bce6d12f'}, + ], + }), +] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['pipits_funits', 'pipits_process', + 'pispino_createreadpairslist', + 'pispino_seqprep']], + 'dirs': [] +} + +sanity_check_commands = ['pipits_process --help'] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0_remove-conda-commands.patch b/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0_remove-conda-commands.patch new file mode 100644 index 00000000000..dd1c4306664 --- /dev/null +++ b/easybuild/easyconfigs/p/PIPITS/PIPITS-3.0_remove-conda-commands.patch @@ -0,0 +1,56 @@ +Some PIPITS scripts in the bin folder contain a hardcoded "conda list" commands. +This patch replaces those calls by "pip list". + +Furthermore, it replaces the call to a Conda wrapper script for launching +RDP-Classifier by the actual java command. + +Author: Bob Dröge (University of Groningen) + +diff -ru pipits-3.0-orig/bin/pipits_funits pipits-3.0/bin/pipits_funits +--- pipits-3.0-orig/bin/pipits_funits 2023-01-30 12:00:47.126429480 +0100 ++++ pipits-3.0/bin/pipits_funits 2023-01-30 12:01:43.330947430 +0100 +@@ -102,7 +102,7 @@ + logger("", logging_file, display = True, timestamp = False) + + # Log versions +- cmd = " ".join(["conda list"]) ++ cmd = " ".join(["pip list"]) + run_cmd(cmd, version_file, False) + + # Start +diff -ru pipits-3.0-orig/bin/pipits_process pipits-3.0/bin/pipits_process +--- pipits-3.0-orig/bin/pipits_process 2023-01-30 12:00:47.087115862 +0100 ++++ pipits-3.0/bin/pipits_process 2023-01-30 12:03:34.783649411 +0100 +@@ -166,7 +166,7 @@ + logger("", logging_file, display = True, timestamp = False) + + # Log versions +- cmd = " ".join(["conda list"]) ++ cmd = " ".join(["pip list"]) + run_cmd(cmd, version_file, False) + + # Environment variable - discontinued. +@@ -623,9 +623,10 @@ + + logger(ENDC + "Assigning taxonomy with UNITE [RDP Classifier]" + ENDC, logging_file, display = True) + PIPITS_UNITE_RETRAINED_PROPERTIES = "pipits_db/UNITE_retrained_" + options.unite + "/UNITE_retrained/rRNAClassifier.properties" +- cmd = " ".join(["classifier", ++ cmd = " ".join(["java", + "-Xms" + str(options.Xms), + "-Xmx" + str(options.Xmx), ++ "-jar $EBROOTRDPMINCLASSIFIER/dist/classifier.jar", + "classify", + "-t " + PIPITS_UNITE_RETRAINED_PROPERTIES, + "-o", options.outDir + "/assigned_taxonomy_rdp_raw.txt", +@@ -703,9 +704,10 @@ + logger("Assigning taxonomy [RDP Classifier] - Warcup", logging_file, display = True) + PIPITS_WARCUP_RETRAINED_PROPERTIES = "pipits_db/warcup_retrained_V2/warcup_retrained_V2/rRNAClassifier.properties" + cmd = " ".join([ +- "classifier", ++ "java", + "-Xms" + str(options.Xms), + "-Xmx" + str(options.Xmx), ++ "-jar $EBROOTRDPMINCLASSIFIER/dist/classifier.jar", + "classify", + "-t " + PIPITS_WARCUP_RETRAINED_PROPERTIES, + "-o", options.outDir + "/assigned_taxonomy_warcup_raw.txt", diff --git a/easybuild/easyconfigs/p/PIRATE/PIRATE-1.0.5-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/p/PIRATE/PIRATE-1.0.5-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..11eaa416402 --- /dev/null +++ b/easybuild/easyconfigs/p/PIRATE/PIRATE-1.0.5-foss-2022a-R-4.2.1.eb @@ -0,0 +1,41 @@ +easyblock = 'Tarball' + +name = 'PIRATE' +version = '1.0.5' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/SionBayliss/PIRATE' +description = "A toolbox for pangenome analysis and threshold evaluation." + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'SionBayliss' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['d5d7e657558eadae301a3198bccfd5ee04daddab1a872049d8a74cb71c35f20b'] + +dependencies = [ + ('Perl', '5.34.1'), + ('BioPerl', '1.7.8'), + ('BLAST+', '2.13.0'), + ('CD-HIT', '4.8.1'), + ('DIAMOND', '2.1.0'), + ('FastTree', '2.1.11'), + ('MAFFT', '7.505', '-with-extensions'), + ('MCL', '14.137'), + ('parallel', '20220722'), + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': ['bin/PIRATE'], + 'dirs': ['scripts', 'test', 'tools'], +} + +sanity_check_commands = [ + "PIRATE --help", + "PIRATE --check", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PLAMS/PLAMS-1.5.1-intel-2022a.eb b/easybuild/easyconfigs/p/PLAMS/PLAMS-1.5.1-intel-2022a.eb new file mode 100644 index 00000000000..2615afa31aa --- /dev/null +++ b/easybuild/easyconfigs/p/PLAMS/PLAMS-1.5.1-intel-2022a.eb @@ -0,0 +1,36 @@ +easyblock = 'PythonPackage' + +name = 'PLAMS' +version = '1.5.1' + +homepage = 'https://www.scm.com/product/plams' +description = """The Python Library for Automating Molecular Simulation (PLAMS) is powerful and flexible Python tool +interfaced to the Amsterdam Modeling Suite engines ADF, BAND, DFTB, MOPAC, ReaxFF, and UFF.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +source_urls = ['https://github.com/SCM-NV/PLAMS/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['163cfb7a4e509791961b45d58d3cd42b4761b2ad73f9c210664fc8e3ad78380a'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('dill', '0.3.6'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/plams'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["plams --help"] + +options = {'modulename': 'scm.plams'} + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/PLINK/PLINK-2.00a3.7-foss-2022a.eb b/easybuild/easyconfigs/p/PLINK/PLINK-2.00a3.7-foss-2022a.eb new file mode 100644 index 00000000000..60ba9b0260b --- /dev/null +++ b/easybuild/easyconfigs/p/PLINK/PLINK-2.00a3.7-foss-2022a.eb @@ -0,0 +1,58 @@ +easyblock = 'Bundle' + +name = 'PLINK' +version = '2.00a3.7' + +homepage = 'https://www.cog-genomics.org/plink/2.0/' +description = """PLINK is a free, open-source whole genome association analysis toolset, +designed to perform a range of basic, large-scale analyses in a computationally +efficient manner.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + + +dependencies = [ + ('zlib', '1.2.12'), + ('zstd', '1.5.2'), + ('libdeflate', '1.10'), +] + +default_easyblock = 'MakeCp' + +default_component_specs = { + 'source_urls': ['https://github.com/chrchang/plink-ng/archive/refs/tags/'], + 'sources': ['v%s.tar.gz' % version], + 'skipsteps': ['configure'], +} + +components = [ + ('PLINK1', '1.90', { + 'checksums': ['145717350205f5562a01292a0fcbd617b7500758f20cad0393c7cc54665a614e'], + 'start_dir': '%s-ng-%s/1.9' % (name.lower(), version), + 'buildopts': ( + 'CFLAGS="${CFLAGS} -DDYNAMIC_ZLIB" CXXFLAGS="${CXXFLAGS} -DDYNAMIC_ZLIB" ' + 'LDFLAGS="${LDFLAGS} -lm -lpthread -ldl" BLASFLAGS="${LIBBLAS}" ZLIB="-L$EBROOTZLIB/lib -lz"' + ), + 'files_to_copy': [(['plink'], 'bin')], + }), + ('PLINK2', version, { + 'checksums': ['145717350205f5562a01292a0fcbd617b7500758f20cad0393c7cc54665a614e'], + 'start_dir': '%s-ng-%s/2.0' % (name.lower(), version), + 'prebuildopts': "sed -i 's/(OBJ)/(OBJ_NO_ZSTD)/g' Makefile && sed -i '9,19d' Makefile.src && ", + 'buildopts': ( + 'BASEFLAGS="-g -DNDEBUG -DZSTD_MULTITHREAD" BLASFLAGS64="$LIBBLAS" ZSTD="-lzstd -ldeflate" ' + 'CINCLUDE="-Isimde" CINCLUDE2="-I../simde"' + ), + 'files_to_copy': [(['bin/*'], 'bin')], + }), +] + +# run tests (<1h) +postinstallcmds = ["cd Tests && sh run_tests.sh %(installdir)s/bin"] + +sanity_check_paths = { + 'files': ['bin/plink', 'bin/plink2', 'bin/pgen_compress'], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.8.1-foss-2022a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.8.1-foss-2022a.eb new file mode 100644 index 00000000000..39272200991 --- /dev/null +++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.8.1-foss-2022a.eb @@ -0,0 +1,60 @@ +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.8.1' + +homepage = 'https://www.plumed.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['95f6cbc9134d3ad05ad4652e5e6f12dfbd6313a95a47d7ca6c8bfca147ecd7d5'] + +builddependencies = [ + ('xxd', '8.2.4220'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('GSL', '2.7'), + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Boost', '1.79.0'), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python ' +configopts += '--enable-boost_graph --enable-boost_serialization ' +configopts += '--enable-asmjit ' +prebuildopts = 'source sourceme.sh && ' + +# make sure that ld.gold linker is used +# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564" +# (problem with intel build but maintain consistency between easyconfigs) +buildopts = 'LD_RO="ld.gold -r -o"' + +# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed +preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = ["python -c 'import plumed'"] + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', + 'PYTHONPATH': 'lib/plumed/python', +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/PMIx/PMIx-4.1.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/PMIx/PMIx-4.1.0-GCCcore-11.2.0.eb index 5baa27f22e5..4ea23f25701 100644 --- a/easybuild/easyconfigs/p/PMIx/PMIx-4.1.0-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/p/PMIx/PMIx-4.1.0-GCCcore-11.2.0.eb @@ -34,7 +34,7 @@ dependencies = [ configopts = ' --with-libevent=$EBROOTLIBEVENT --with-zlib=$EBROOTZLIB' configopts += ' --with-hwloc=$EBROOTHWLOC' -configopts += ' --with-ofi=$EBROOTLIBFBARIC' +configopts += ' --with-ofi=$EBROOTLIBFABRIC' configopts += ' --enable-pmix-binaries' configopts += ' --disable-man-pages' diff --git a/easybuild/easyconfigs/p/PRANK/PRANK-170427-GCC-11.3.0.eb b/easybuild/easyconfigs/p/PRANK/PRANK-170427-GCC-11.3.0.eb new file mode 100644 index 00000000000..f72e6aac406 --- /dev/null +++ b/easybuild/easyconfigs/p/PRANK/PRANK-170427-GCC-11.3.0.eb @@ -0,0 +1,36 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel + +easyblock = 'MakeCp' + +name = 'PRANK' +version = '170427' + +homepage = 'http://wasabiapp.org/software/prank/' +description = """ PRANK is a probabilistic multiple alignment program for DNA, + codon and amino-acid sequences. PRANK is based on a novel algorithm that treats + insertions correctly and avoids over-estimation of the number of deletion events.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['http://wasabiapp.org/download/prank/'] +sources = ['%(namelower)s.source.%(version)s.tgz'] +checksums = ['623eb5e9b5cb0be1f49c3bf715e5fabceb1059b21168437264bdcd5c587a8859'] + +# PRANK uses MAFFT as external tool to construct guide tree +dependencies = [('MAFFT', '7.505', '-with-extensions')] + +start_dir = 'src' + +files_to_copy = [(['prank'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/prank'], + 'dirs': [], +} + +sanity_check_commands = ['prank -help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PRINSEQ/PRINSEQ-0.20.4-foss-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/p/PRINSEQ/PRINSEQ-0.20.4-foss-2018b-Perl-5.28.0.eb index e9f5f8cd9e1..f5de8424a94 100644 --- a/easybuild/easyconfigs/p/PRINSEQ/PRINSEQ-0.20.4-foss-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/p/PRINSEQ/PRINSEQ-0.20.4-foss-2018b-Perl-5.28.0.eb @@ -92,7 +92,7 @@ modextrapaths = { } postinstallcmds = [ - "sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", + r"sed -i -e 's|/usr/bin/perl|/usr/bin/env\ perl|' %(installdir)s/*.pl", "chmod +x %(installdir)s/*.pl", ] diff --git a/easybuild/easyconfigs/p/PROJ/PROJ-9.1.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/PROJ/PROJ-9.1.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..80793ebc07f --- /dev/null +++ b/easybuild/easyconfigs/p/PROJ/PROJ-9.1.1-GCCcore-12.2.0.eb @@ -0,0 +1,49 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2014-2015 The Cyprus Institute +# Authors:: Thekla Loizou +# License:: MIT/GPL +# +## +easyblock = 'CMakeMake' + +name = 'PROJ' +version = '9.1.1' + +homepage = 'https://proj.org' +description = """Program proj is a standard Unix filter function which converts +geographic longitude and latitude coordinates into cartesian coordinates""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://download.osgeo.org/proj/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['003cd4010e52bb5eb8f7de1c143753aa830c8902b6ed01209f294846e40e6d39'] + +builddependencies = [ + ('pkgconf', '1.9.3'), + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('googletest', '1.12.1'), +] + +dependencies = [ + ('SQLite', '3.39.4'), + ('LibTIFF', '4.4.0'), + ('cURL', '7.86.0'), + ('XZ', '5.2.7'), + ('nlohmann_json', '3.11.2'), +] + +# build twice, once for static, once for shared libraries +configopts = ['', '-DBUILD_SHARED_LIBS=OFF'] + +sanity_check_paths = { + 'files': ['bin/cct', 'bin/cs2cs', 'bin/geod', 'bin/gie', 'bin/proj', 'bin/projinfo', + 'lib/libproj.a', 'lib/libproj.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/ParMETIS/ParMETIS-4.0.3-gompi-2022b.eb b/easybuild/easyconfigs/p/ParMETIS/ParMETIS-4.0.3-gompi-2022b.eb new file mode 100644 index 00000000000..d5e24bd2bca --- /dev/null +++ b/easybuild/easyconfigs/p/ParMETIS/ParMETIS-4.0.3-gompi-2022b.eb @@ -0,0 +1,29 @@ +## +# Author: Robert Mijakovic +## +name = 'ParMETIS' +version = '4.0.3' + +homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview' +description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning + unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices. ParMETIS extends the + functionality provided by METIS and includes routines that are especially suited for parallel AMR computations and + large scale numerical simulations. The algorithms implemented in ParMETIS are based on the parallel multilevel k-way + graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning schemes.""" + +toolchain = {'name': 'gompi', 'version': '2022b'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = [ + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis', + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD', +] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['f2d9a231b7cf97f1fee6e8c9663113ebf6c240d407d3c118c55b3633d6be6e5f'] + +builddependencies = [('CMake', '3.24.3')] + +# Build static and shared libraries +configopts = ['', '-DSHARED=1'] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/p/Parallel-Hashmap/Parallel-Hashmap-1.33-GCCcore-10.3.0.eb b/easybuild/easyconfigs/p/Parallel-Hashmap/Parallel-Hashmap-1.33-GCCcore-10.3.0.eb new file mode 100644 index 00000000000..6ed7f3fc956 --- /dev/null +++ b/easybuild/easyconfigs/p/Parallel-Hashmap/Parallel-Hashmap-1.33-GCCcore-10.3.0.eb @@ -0,0 +1,34 @@ +easyblock = 'CMakeMake' + +name = 'Parallel-Hashmap' +version = '1.33' + +homepage = 'https://github.com/greg7mdp/parallel-hashmap' +description = """Parallel Hashmap is built on a modified version of +Abseil's flat_hash_map. Parallel Hashmap has lower space requirements, +is nearly as fast as the underlying flat_hash_map, and can be used from +multiple threads with high levels of concurrency.""" + +# There is no actual library built, so it can be at GCCcore level despite being a C++ "library" +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} + +github_account = 'greg7mdp' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['f6e4d0508c4d935fa25dcbaec63fbe0d7503435797e275ec109e8a3f1462a4cd'] + +builddependencies = [ + ('binutils', '2.36.1'), + ('CMake', '3.20.1'), +] + +configopts = '-DPHMAP_BUILD_TESTS=OFF' # The test code doesn't build + +sanity_check_paths = { + 'files': ['include/parallel_hashmap/phmap%s.h' % x for x in [ + '', '_base', '_bits', '_config', '_dump', '_fwd_decl', '_utils' + ]], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-gompi-2022a.eb b/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-gompi-2022a.eb new file mode 100644 index 00000000000..5b5cf9824c9 --- /dev/null +++ b/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-gompi-2022a.eb @@ -0,0 +1,41 @@ +easyblock = 'CMakeMake' + +name = 'ParallelIO' +version = '2.5.10' + +homepage = 'https://github.com/NCAR/ParallelIO' +description = """A high-level Parallel I/O Library for structured grid applications""" + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/NCAR/ParallelIO/archive/'] +sources = ['pio%s.tar.gz' % '_'.join(version.split('.'))] +checksums = ['fac694827c81434a7766976711ba7179940e361e8ed0c189c7b397fd44d401de'] + +separate_build_dir = True + +dependencies = [ + ('PnetCDF', '1.12.3'), + ('netCDF-Fortran', '4.6.0'), +] + +builddependencies = [ + ('CMake', '3.23.1'), + ('pkgconf', '1.8.0'), + ('Doxygen', '1.9.4'), +] + +preconfigopts = "NETCDF_C=$EBROOTNETCDF NETCDF_F=$EBROOTNETCDFMINFORTRAN " +configopts = "-DPIO_ENABLE_TIMING=OFF " + +sanity_check_paths = { + 'files': ['lib/libpiof.a', 'include/pio.mod'], + 'dirs': [], +} + +modextravars = { + 'PIO': '%(installdir)s' +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-iimpi-2022a.eb b/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-iimpi-2022a.eb new file mode 100644 index 00000000000..7bb4b93031d --- /dev/null +++ b/easybuild/easyconfigs/p/ParallelIO/ParallelIO-2.5.10-iimpi-2022a.eb @@ -0,0 +1,41 @@ +easyblock = 'CMakeMake' + +name = 'ParallelIO' +version = '2.5.10' + +homepage = 'https://github.com/NCAR/ParallelIO' +description = """A high-level Parallel I/O Library for structured grid applications""" + +toolchain = {'name': 'iimpi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/NCAR/ParallelIO/archive/'] +sources = ['pio%s.tar.gz' % '_'.join(version.split('.'))] +checksums = ['fac694827c81434a7766976711ba7179940e361e8ed0c189c7b397fd44d401de'] + +separate_build_dir = True + +dependencies = [ + ('PnetCDF', '1.12.3'), + ('netCDF-Fortran', '4.6.0'), +] + +builddependencies = [ + ('CMake', '3.23.1'), + ('pkgconf', '1.8.0'), + ('Doxygen', '1.9.4'), +] + +preconfigopts = "NETCDF_C=$EBROOTNETCDF NETCDF_F=$EBROOTNETCDFMINFORTRAN " +configopts = "-DPIO_ENABLE_TIMING=OFF " + +sanity_check_paths = { + 'files': ['lib/libpiof.a', 'include/pio.mod'], + 'dirs': [], +} + +modextravars = { + 'PIO': '%(installdir)s' +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.32.0-GCCcore-10.2.0.eb b/easybuild/easyconfigs/p/Perl/Perl-5.32.0-GCCcore-10.2.0.eb index 515872cd4ae..34e3a3e297d 100644 --- a/easybuild/easyconfigs/p/Perl/Perl-5.32.0-GCCcore-10.2.0.eb +++ b/easybuild/easyconfigs/p/Perl/Perl-5.32.0-GCCcore-10.2.0.eb @@ -1796,6 +1796,11 @@ exts_list = [ 'source_urls': ['https://cpan.metacpan.org/authors/id/I/IN/INGY/'], 'checksums': ['510a7de2d011b0db80b0874e8c0f7390010991000ae135cff7474df1e6d51e3a'], }), + ('Math::Utils', '1.14', { + 'source_tmpl': 'Math-Utils-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JG/JGAMBLE/'], + 'checksums': ['88a20ae0736a622671b92bb2a350969af424d7610284530b277c8020235f2695'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.32.1-GCCcore-10.3.0.eb b/easybuild/easyconfigs/p/Perl/Perl-5.32.1-GCCcore-10.3.0.eb index c06f75ac1bd..82a1570fadd 100644 --- a/easybuild/easyconfigs/p/Perl/Perl-5.32.1-GCCcore-10.3.0.eb +++ b/easybuild/easyconfigs/p/Perl/Perl-5.32.1-GCCcore-10.3.0.eb @@ -402,10 +402,10 @@ exts_list = [ 'checksums': ['aa12d1a4c0ac260b94d448fa01feba242a8a85cb6cbfdc66432e3b5b468add96'], }), ('Net::SSLeay', '1.90', { + 'preconfigopts': "export OPENSSL_PREFIX=$EBROOTOPENSSL && ", 'source_tmpl': 'Net-SSLeay-%(version)s.tar.gz', 'source_urls': ['https://cpan.metacpan.org/authors/id/C/CH/CHRISN'], 'checksums': ['f8696cfaca98234679efeedc288a9398fcf77176f1f515dbc589ada7c650dc93'], - 'preconfigopts': "export OPENSSL_PREFIX=$EBROOTOPENSSL && ", }), ('IO::Socket::SSL', '2.070', { 'source_tmpl': 'IO-Socket-SSL-%(version)s.tar.gz', @@ -1767,6 +1767,21 @@ exts_list = [ 'source_urls': ['https://cpan.metacpan.org/authors/id/I/IN/INGY'], 'checksums': ['510a7de2d011b0db80b0874e8c0f7390010991000ae135cff7474df1e6d51e3a'], }), + ('Set::Object', '1.42', { + 'source_tmpl': 'Set-Object-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/R/RU/RURBAN/'], + 'checksums': ['d18c5a8a233eabbd0206cf3da5b00fcdd7b37febf12a93dcc3d1c026e6fdec45'], + }), + ('Heap::Fibonacci', '0.80', { + 'source_tmpl': 'Heap-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JM/JMM/'], + 'checksums': ['ccda29f3c93176ad0fdfff4dd6f5e4ac90b370cba4b028386b7343bf64139bde'], + }), + ('Math::Utils', '1.14', { + 'source_tmpl': 'Math-Utils-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JG/JGAMBLE/'], + 'checksums': ['88a20ae0736a622671b92bb2a350969af424d7610284530b277c8020235f2695'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.34.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/Perl/Perl-5.34.0-GCCcore-11.2.0.eb index 596de0bad6b..1211efd9bff 100644 --- a/easybuild/easyconfigs/p/Perl/Perl-5.34.0-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/p/Perl/Perl-5.34.0-GCCcore-11.2.0.eb @@ -1819,6 +1819,21 @@ exts_list = [ 'source_urls': ['https://cpan.metacpan.org/authors/id/W/WS/WSNYDER/'], 'checksums': ['3973ebdc44682c9c15c776f66e8be242cb4ff1dd52caf43ff446b74d4dccca06'], }), + ('Set::Object', '1.42', { + 'source_tmpl': 'Set-Object-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/R/RU/RURBAN/'], + 'checksums': ['d18c5a8a233eabbd0206cf3da5b00fcdd7b37febf12a93dcc3d1c026e6fdec45'], + }), + ('Heap::Fibonacci', '0.80', { + 'source_tmpl': 'Heap-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JM/JMM/'], + 'checksums': ['ccda29f3c93176ad0fdfff4dd6f5e4ac90b370cba4b028386b7343bf64139bde'], + }), + ('Math::Utils', '1.14', { + 'source_tmpl': 'Math-Utils-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JG/JGAMBLE/'], + 'checksums': ['88a20ae0736a622671b92bb2a350969af424d7610284530b277c8020235f2695'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.34.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/Perl/Perl-5.34.1-GCCcore-11.3.0.eb index 9c3e8483a03..1750e4abff0 100644 --- a/easybuild/easyconfigs/p/Perl/Perl-5.34.1-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/p/Perl/Perl-5.34.1-GCCcore-11.3.0.eb @@ -1934,6 +1934,16 @@ exts_list = [ 'source_urls': ['https://cpan.metacpan.org/authors/id/N/NE/NEILB/'], 'checksums': ['b33179ce4dd73dfcde7d46808804b9ffbb11db0245fe455a7d001747562feaca'], }), + ('Devel::Size', '0.83', { + 'source_tmpl': 'Devel-Size-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/N/NW/NWCLARK'], + 'checksums': ['757a67e0aa59ae103ea5ca092cbecc025644ebdc326731688ffab6f8823ef4b3'], + }), + ('Math::Utils', '1.14', { + 'source_tmpl': 'Math-Utils-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JG/JGAMBLE/'], + 'checksums': ['88a20ae0736a622671b92bb2a350969af424d7610284530b277c8020235f2695'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0-minimal.eb b/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0-minimal.eb new file mode 100644 index 00000000000..c426d66b7eb --- /dev/null +++ b/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0-minimal.eb @@ -0,0 +1,26 @@ +name = 'Perl' +version = '5.36.0' +versionsuffix = '-minimal' + +homepage = 'https://www.perl.org/' +description = """Larry Wall's Practical Extraction and Report Language + +This is a minimal build without any modules. Should only be used for build dependencies. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.cpan.org/src/%(version_major)s.0'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['e26085af8ac396f62add8a533c3a0ea8c8497d836f0689347ac5abd7b7a4e00a'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('zlib', '1.2.12'), +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0.eb index 9e66a846bc3..6a7989e6d2a 100644 --- a/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0.eb +++ b/easybuild/easyconfigs/p/Perl/Perl-5.36.0-GCCcore-12.2.0.eb @@ -1934,6 +1934,16 @@ exts_list = [ 'source_urls': ['https://cpan.metacpan.org/authors/id/N/NE/NEILB/'], 'checksums': ['b33179ce4dd73dfcde7d46808804b9ffbb11db0245fe455a7d001747562feaca'], }), + ('Devel::Size', '0.83', { + 'source_tmpl': 'Devel-Size-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/N/NW/NWCLARK'], + 'checksums': ['757a67e0aa59ae103ea5ca092cbecc025644ebdc326731688ffab6f8823ef4b3'], + }), + ('Math::Utils', '1.14', { + 'source_tmpl': 'Math-Utils-%(version)s.tar.gz', + 'source_urls': ['https://cpan.metacpan.org/authors/id/J/JG/JGAMBLE/'], + 'checksums': ['88a20ae0736a622671b92bb2a350969af424d7610284530b277c8020235f2695'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Perseus/Perseus-2.0.7.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/Perseus/Perseus-2.0.7.0-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..d6a5710e91d --- /dev/null +++ b/easybuild/easyconfigs/p/Perseus/Perseus-2.0.7.0-GCCcore-11.2.0.eb @@ -0,0 +1,40 @@ +easyblock = 'Tarball' + +name = 'Perseus' +version = '2.0.7.0' + +homepage = 'https://maxquant.org/perseus' +description = """The Perseus software platform supports biological and biomedical researchers + in interpreting protein quantification, interaction and post-translational modification data.""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +download_instructions = """ +To download the Perseus source tarball, register at: + https://maxquant.org/download_asset/perseus/latest +You should receive a unique download URL via email. +""" + +sources = ['%(name)s_v%(version)s.zip'] +checksums = ['32418ff43c975762aaf4b2760ec1dd5c998e34188739d592f656fea296edb5c8'] + +dependencies = [('Mono', '6.12.0.122')] + +sanity_check_paths = { + 'files': ['%(name)s.exe', 'bin/%(name)sGui.exe'], + 'dirs': [], +} + +sanity_check_commands = [ + ("cat $EBROOTPERSEUS/ChangeLog.txt | grep -q %(version)s", ''), +] + +modaliases = { + 'perseus': 'mono $EBROOTPERSEUS/%(name)sGui.exe', +} + +modloadmsg = """ +To run Perseus in GUI mode: perseus +""" + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/PfamScan/PfamScan-1.6-gompi-2022a.eb b/easybuild/easyconfigs/p/PfamScan/PfamScan-1.6-gompi-2022a.eb new file mode 100644 index 00000000000..25cfa8d8237 --- /dev/null +++ b/easybuild/easyconfigs/p/PfamScan/PfamScan-1.6-gompi-2022a.eb @@ -0,0 +1,57 @@ +easyblock = 'Tarball' + +name = 'PfamScan' +version = '1.6' + +homepage = 'https://www.ebi.ac.uk/seqdb/confluence/display/THD/PfamScan' +description = "PfamScan is used to search a FASTA sequence against a library of Pfam HMM." + +toolchain = {'name': 'gompi', 'version': '2022a'} + +source_urls = ['https://ftp.ebi.ac.uk/pub/databases/Pfam/Tools/'] +sources = [{'download_filename': '%(name)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['365c96bc150d5057349c3016d62667c58cb33afcfb6329457ae16ab5aae4f401'] + +builddependencies = [ + ('wget', '1.21.3'), # needed to fetch Pfam DB + ('gzip', '1.12'), # needed to decompress Pfam DB +] + +dependencies = [ + ('Perl', '5.34.1'), + ('BioPerl', '1.7.8'), + ('HMMER', '3.3.2'), +] + +fix_perl_shebang_for = ['*.pl'] + +sanity_check_paths = { + 'files': ['pfam_scan.pl'], + 'dirs': ['Bio/Pfam'], +} + +modextrapaths = { + 'PATH': '', + 'PERL5LIB': '', +} + +sanity_check_commands = [ + ('perl', '-e "use Bio::Pfam::Scan::PfamScan"'), + ('pfam_scan.pl', '--help'), +] + +# Download Pfam database (280 MB download, 1.5 GB on disk) +# _pfam_db_dir = '%(installdir)s/db' +# _pfam_db_url = 'https://ftp.ebi.ac.uk/pub/databases/Pfam/current_release' +# postinstallcmds = [ +# "mkdir -p %s" % _pfam_db_dir, +# "wget -P %s %s/{Pfam-A.hmm.gz,Pfam-A.hmm.dat.gz,active_site.dat.gz}" % (_pfam_db_dir, _pfam_db_url), +# "gzip -d %s/*.gz" % _pfam_db_dir, +# "hmmpress %s/Pfam-A.hmm" % _pfam_db_dir, +# ] +# +# modloadmsg = """ +# Pfam database dir is located at %s +# """ % _pfam_db_dir + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/Phenoflow/Phenoflow-1.1.2-20200917-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/p/Phenoflow/Phenoflow-1.1.2-20200917-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..e58ddd6ca7d --- /dev/null +++ b/easybuild/easyconfigs/p/Phenoflow/Phenoflow-1.1.2-20200917-foss-2022a-R-4.2.1.eb @@ -0,0 +1,28 @@ +easyblock = 'RPackage' + +name = 'Phenoflow' +local_commit = 'c80f878' +version = '1.1.2-20200917' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/rprops/Phenoflow_package' +description = "R package offering functionality for the advanced analysis of microbial flow cytometry data" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/rprops/Phenoflow_package/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['815d4d78bbeacf8f863eef51d446998e39728fd7bf471ba9df4b01b5c4140719'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), + ('flowFDA', '0.99-20220602', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/Pillow/Pillow-9.4.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/Pillow/Pillow-9.4.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..5060e93e3b2 --- /dev/null +++ b/easybuild/easyconfigs/p/Pillow/Pillow-9.4.0-GCCcore-12.2.0.eb @@ -0,0 +1,32 @@ +easyblock = 'PythonPackage' + +name = 'Pillow' +version = '9.4.0' + +homepage = 'https://pillow.readthedocs.org/' +description = """Pillow is the 'friendly PIL fork' by Alex Clark and Contributors. + PIL is the Python Imaging Library by Fredrik Lundh and Contributors.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['a1c2d7780448eb93fbcc3789bf3916aa5720d942e37945f4056680317f1cd23e'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [ + ('Python', '3.10.8'), + ('libjpeg-turbo', '2.1.4'), + ('libpng', '1.6.38'), + ('zlib', '1.2.12'), + ('LibTIFF', '4.4.0'), + ('freetype', '2.12.1') +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'PIL'} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/p/PnetCDF/PnetCDF-1.12.3-iimpi-2022a.eb b/easybuild/easyconfigs/p/PnetCDF/PnetCDF-1.12.3-iimpi-2022a.eb new file mode 100644 index 00000000000..e1cc4ae8c35 --- /dev/null +++ b/easybuild/easyconfigs/p/PnetCDF/PnetCDF-1.12.3-iimpi-2022a.eb @@ -0,0 +1,35 @@ +easyblock = 'ConfigureMake' + +name = 'PnetCDF' +version = '1.12.3' + +homepage = 'https://parallel-netcdf.github.io/' +description = "Parallel netCDF: A Parallel I/O Library for NetCDF File Access" + +toolchain = {'name': 'iimpi', 'version': '2022a'} + +source_urls = ['https://parallel-netcdf.github.io/Release'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['439e359d09bb93d0e58a6e3f928f39c2eae965b6c97f64e67cd42220d6034f77'] + +builddependencies = [ + ('Autotools', '20220317'), + ('Perl', '5.34.1'), +] + +preconfigopts = "autoreconf -f -i && " + +configopts = ['', '--enable-shared'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['ncmpidiff', 'ncmpidump', 'ncmpigen', 'ncoffsets', + 'ncvalidator', 'pnetcdf-config', 'pnetcdf_version']] + + ['lib/lib%(namelower)s.a', 'lib/lib%%(namelower)s.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +modextrapaths = { + 'PNETCDF': '', +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/ProFit/ProFit-3.3-GCC-10.3.0.eb b/easybuild/easyconfigs/p/ProFit/ProFit-3.3-GCC-10.3.0.eb index 024b9525d9f..ba0297f5e07 100644 --- a/easybuild/easyconfigs/p/ProFit/ProFit-3.3-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/p/ProFit/ProFit-3.3-GCC-10.3.0.eb @@ -37,7 +37,7 @@ sanity_check_paths = { } sanity_check_commands = [ - ("profit HELP 2>&1 | grep 'Syntax: ProFit \[-h\] \[-f \] \[ \]'", ''), + (r"profit HELP 2>&1 | grep 'Syntax: ProFit \[-h\] \[-f \] \[ \]'", ''), ] modextravars = {'HELPDIR': '%(installdir)s'} diff --git a/easybuild/easyconfigs/p/PyCharm/PyCharm-2022.3.2.eb b/easybuild/easyconfigs/p/PyCharm/PyCharm-2022.3.2.eb new file mode 100644 index 00000000000..baca3530e30 --- /dev/null +++ b/easybuild/easyconfigs/p/PyCharm/PyCharm-2022.3.2.eb @@ -0,0 +1,20 @@ +easyblock = 'Tarball' + +name = 'PyCharm' +version = "2022.3.2" + +homepage = 'https://www.jetbrains.com/pycharm/' +description = """PyCharm Community Edition: Python IDE for Professional Developers""" + +toolchain = SYSTEM + +source_urls = ['https://download-cf.jetbrains.com/python'] +sources = ['pycharm-community-%(version)s.tar.gz'] +checksums = ['0ae72d1931a6effbeb2329f6e5c35859d933798a494479f066ef0a7b2be6b553'] + +sanity_check_paths = { + 'files': ["bin/pycharm.sh"], + 'dirs': [], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1-foss-2022a.eb b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1-foss-2022a.eb new file mode 100644 index 00000000000..1d1b787c750 --- /dev/null +++ b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1-foss-2022a.eb @@ -0,0 +1,141 @@ +easyblock = 'CMakeMakeCp' +name = 'PySCF' +version = '2.1.1' + +homepage = 'http://www.pyscf.org' +description = "PySCF is an open-source collection of electronic structure modules powered by Python." + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/pyscf/pyscf/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['814240aa73f57ba96aee8264e3914c09f96ebdce1e42784da4b5e9a474ecb280'] + +builddependencies = [ + ('CMake', '3.23.1'), + ('pybind11', '2.9.2'), # needed by zquatev +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # for numpy, scipy + ('h5py', '3.7.0'), + ('libcint', '5.1.6'), + ('libxc', '5.2.3'), + ('XCFun', '2.1.1'), + ('CPPE', '0.3.1'), # extra + ('PyBerny', '0.6.3'), # extra + ('PyCheMPS2', '1.8.12'), # needed by dmrgscf + ('Block', '1.5.3-20200525'), # needed by dmrgscf + ('NECI', '20220711'), # needed by fciqmc + ('Dice', '20221025'), # needed by icmpspt +] + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'download_dep_fail': True, + 'use_pip': True, + 'modulename': 'pyscf.%(name)s', + 'source_urls': ['https://github.com/pyscf/%(name)s/archive/'], + 'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], +} + +# The following list of extensions is equivalent to installing PySCF with extras: +# all + dmrgscf + fciqmcscf + hci + mbd + tblis + zquatev +exts_list = [ + # extensions in 'all' extra + ('dftd3', 'd214021', { + 'checksums': ['6616e7f28a90ca00c3def30dd22c4580f5b555af5c61fec2cb09cc6dd4e7bbff'], + }), + ('doci', '08079a9', { + 'checksums': ['f492ba45dfe50c9b459e53a946a677528af0dc2097ff77ea3767aa4f46c5d9ba'], + }), + ('icmpspt', 'f26062b', { + 'patches': [('PySCF-2.1.1_icmpspt-exe-path.patch', 0)], + 'checksums': [ + {'icmpspt-f26062b.tar.gz': '8f44b317da209882e0353d2731d8bc907de450af02429e962ae9b8d3f8c95a47'}, + {'PySCF-2.1.1_icmpspt-exe-path.patch': 'e972e377b34b964c48a99909301bf21a9c73d8eb9ecb96a889621d71471c56c9'}, + ], + }), + ('properties', '92a4df7', { + 'modulename': 'pyscf.prop', + 'checksums': ['df5456315855c7a4f5858b244461793f2cbc21f6a6c0328039838ad85913c79d'], + }), + ('qsdopt', '3ad2c02', { + 'checksums': ['cc639150e5f9efad8ffe496b3dccd2952a1f60fdad51f611cffba701892b384e'], + }), + ('semiempirical', '327d65e', { + 'checksums': ['4d0016a321c91ace2f1c18e4001df3f6c8de9c96602c391353102b6ad4e14076'], + }), + ('shciscf', 'dd398d2', { + 'checksums': ['96032337e8877478d410f2edd8490d267a8b6ddb8fad6152b201f4da912fd694'], + }), + ('MCfun', '1a9ae31', { + 'modulename': 'mcfun', + 'source_urls': ['https://github.com/Multi-collinear/%(name)s/archive/'], + 'checksums': ['482397f0c964f27ff15687e4b56554c51e0f249e2ad5b96fd1d6cb8a2f7f2c72'], + }), + ('pyqmc', '0.5.0', { + 'modulename': 'pyqmc', + 'source_urls': ['https://github.com/WagnerGroup/%(name)s/archive/'], + 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['ecda2045577dc3b48149d5e92c88ce19d60b8c2a2e2c1705542c176973f5e1c8'], + }), + # extensions on top of 'all' extra + ('dmrgscf', '4ff57bf', { + 'patches': [('PySCF-2.1.1_dmrgscf-settings.patch', 0)], + 'checksums': [ + {'dmrgscf-4ff57bf.tar.gz': '0683cfc2e6676aa11da7b2eee66e96442a64a37b72f65057779718c5fdb43c5f'}, + {'PySCF-2.1.1_dmrgscf-settings.patch': 'a0310a2a90e96bd64d1560b2cc73a805717e129d2921e91cc5e6038b9f153677'}, + ], + }), + ('fciqmc', 'c7c30bb', { + 'modulename': 'pyscf.fciqmcscf', + 'patches': [('PySCF-2.1.1_fciqmc-settings.patch', 0)], + 'checksums': [ + {'fciqmc-c7c30bb.tar.gz': 'dfa613df36a49d7a7f1d2ff7ab7646a38adbb01c9af05d4ea7e3bcff495d8f57'}, + {'PySCF-2.1.1_fciqmc-settings.patch': 'd9faa98e62957a5b47435343a986612b27aa9fc744a201ed3beb63919dc63427'}, + ], + }), + ('mbd', '485c18c', { + 'patches': [('PySCF-2.1.1_mbd-fix-init.patch', 0)], + 'checksums': [ + {'mbd-485c18c.tar.gz': 'de1fb14650fcb87909cae33dc318d2e213653ac4393ced7e070dfa6308d95846'}, + {'PySCF-2.1.1_mbd-fix-init.patch': '4f8e4b2e39b77428187851c4b6ced39401561bc81f4f3a4605da5d5c7b798cbc'}, + ], + }), + ('naive-hci', '0c28d6e', { + 'modulename': 'pyscf.hci', + 'checksums': ['de247d17b80133655df5966341e5adb691b0df150cd9b0f1980cf62ec55229d5'], + }), + ('tblis', 'a1efbc0', { + 'modulename': 'pyscf.tblis_einsum', + 'source_urls': ['https://github.com/pyscf/pyscf-tblis/archive/'], + 'checksums': ['55fea57bfee2cf8aef577d8d2adc1f273aa39e3ee5e6cfc2442ccc3b5353a847'], + }), + ('zquatev', '4eb41b1', { + 'modulename': 'zquatev', + 'source_urls': ['https://github.com/sunqm/%(name)s/archive/'], + 'checksums': ['4caf08e3831a5d86e6bc22f3b4028cc159101cb9658d09de16e382e268a5a2e9'], + # use pybind11 from EB + 'preinstallopts': "sed -i 's/add_subdirectory(pybind11)/find_package(pybind11 REQUIRED)/' CMakeLists.txt && ", + }), +] + +start_dir = 'pyscf/lib' +configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF" +prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && " + +_py_site_packages = 'lib/python%(pyshortver)s/site-packages' +files_to_copy = [(['pyscf'], _py_site_packages)] + +sanity_check_paths = { + 'files': [_py_site_packages + '/pyscf/__init__.py'], + 'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']], +} + +sanity_check_commands = ["python -c 'import pyscf'"] + +modextrapaths = {'PYTHONPATH': _py_site_packages} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_dmrgscf-settings.patch b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_dmrgscf-settings.patch new file mode 100644 index 00000000000..b48812d258b --- /dev/null +++ b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_dmrgscf-settings.patch @@ -0,0 +1,26 @@ +Add settings file for pyscf.dmrgscf using EasyBuild environment +author: Alex Domingo (Vrije Universiteit Brussel) +diff -Nru pyscf.orig/dmrgscf/settings.py pyscf/dmrgscf/settings.py +--- pyscf.orig/dmrgscf/settings.py 1970-01-01 01:00:00.000000000 +0100 ++++ pyscf/dmrgscf/settings.py 2022-11-22 01:43:28.836971000 +0100 +@@ -0,0 +1,20 @@ ++# ++# This file sets the environment using EasyBuild packages ++# The configs will be used in dmrgci.py and chemps2.py ++# ++ ++import os ++from glob import glob ++from pyscf import lib ++ ++# Use Block as the FCI solver for CASSCF ++BLOCKEXE = os.path.join(os.getenv('EBROOTBLOCK'), 'bin', 'block.spin_adapted') ++BLOCKEXE_COMPRESS_NEVPT = os.path.join(os.getenv('EBROOTBLOCK'), 'bin', 'block.spin_adaptedi-serial') ++BLOCKSCRATCHDIR = os.path.join(lib.param.TMPDIR, str(os.getpid())) ++BLOCKRUNTIMEDIR = str(os.getpid()) ++MPIPREFIX = 'mpirun' # change to srun for SLURM job system ++BLOCKVERSION = '1.5.3' ++ ++# Use ChemPS2 as the FCI solver for CASSCF ++pychemps2_root = os.getenv('EBROOTPYCHEMPS2') ++PYCHEMPS2BIN = glob(os.path.join(pychemps2_root, 'lib', 'python3*', 'site-packages', 'PyCheMPS2.*.so'))[0] diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_fciqmc-settings.patch b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_fciqmc-settings.patch new file mode 100644 index 00000000000..267f7b13845 --- /dev/null +++ b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_fciqmc-settings.patch @@ -0,0 +1,15 @@ +Add settings file for pyscf.fciqmc using EasyBuild environment +author: Alex Domingo (Vrije Universiteit Brussel) +diff -Nru pyscf.orig/fciqmcscf/settings.py pyscf/fciqmcscf/settings.py +--- pyscf.orig/fciqmcscf/settings.py 1970-01-01 01:00:00.000000000 +0100 ++++ pyscf/fciqmcscf/settings.py 2022-11-24 21:16:33.554298000 +0100 +@@ -0,0 +1,9 @@ ++# ++# This file sets the environment using EasyBuild packages ++# The configs will be used in fciqmc.py ++# ++ ++import os ++ ++# Use NECI (FCIQMC) as the FCI sovler for CASSCF ++FCIQMCEXE = os.path.join(os.getenv('EBROOTNECI'), 'bin', 'neci') diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_icmpspt-exe-path.patch b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_icmpspt-exe-path.patch new file mode 100644 index 00000000000..109daa2a3c2 --- /dev/null +++ b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_icmpspt-exe-path.patch @@ -0,0 +1,27 @@ +Fix numpy data types and use ICPT binary from Dice in EasyBuild +author: Alex Domingo (Vrije Universiteit Brussel) +--- pyscf/icmpspt/icmpspt.py.orig 2022-11-25 01:00:16.277514709 +0100 ++++ pyscf/icmpspt/icmpspt.py 2022-11-24 21:38:23.700229771 +0100 +@@ -43,7 +43,7 @@ + from pyscf import tools + import sys + +-float_precision = numpy.dtype('Float64') ++float_precision = numpy.dtype('float64') + mpiprefix="" + executable="/projects/bamu3429/softwares/icpt_test/icpt" + executable="/projects/bamu3429/softwares/icpt/icpt.big" +--- pyscf/icmpspt/icmpspt.py.orig 2022-11-25 01:00:16.277514709 +0100 ++++ pyscf/icmpspt/icmpspt.py 2022-11-25 01:03:20.021383507 +0100 +@@ -45,10 +45,7 @@ + + float_precision = numpy.dtype('Float64') + mpiprefix="" +-executable="/projects/bamu3429/softwares/icpt_test/icpt" +-executable="/projects/bamu3429/softwares/icpt/icpt.big" +-executable="/projects/bamu3429/softwares/icpt/icpt" +-#executable="/projects/bamu3429/softwares/icpt_before_me/icpt" ++executable=os.path.join(os.getenv('EBROOTDICE'), 'bin', 'ICPT') + if not os.path.isfile(executable): + msg = ('MPSLCC executable %s not found. Please specify "executable" in %s' + % (executable, __file__)) diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_mbd-fix-init.patch b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_mbd-fix-init.patch new file mode 100644 index 00000000000..a1a5338cd95 --- /dev/null +++ b/easybuild/easyconfigs/p/PySCF/PySCF-2.1.1_mbd-fix-init.patch @@ -0,0 +1,21 @@ +Set version of pyscf/mbd extension and fix imports on init +author: Alex Domingo (Vrije Universiteit Brussel) +diff -Nru pyscf.orig/mbd/__init__.py pyscf/mbd/__init__.py +--- pyscf.orig/mbd/__init__.py 2022-11-25 02:03:32.583625000 +0100 ++++ pyscf/mbd/__init__.py 2022-11-25 02:04:11.959827000 +0100 +@@ -12,4 +12,6 @@ + # See the License for the specific language governing permissions and + # limitations under the License. + ++__version__ = '0.0.1' ++ + from .mbd import mbd_rsscs, bohr +diff -Nru pyscf.orig/mbd/__init__.py pyscf/mbd/__init__.py +--- pyscf.orig/mbd/__init__.py 2022-11-25 02:16:14.580180000 +0100 ++++ pyscf/mbd/__init__.py 2022-11-25 02:16:26.123674000 +0100 +@@ -14,4 +14,4 @@ + + __version__ = '0.0.1' + +-from .mbd import mbd_rsscs, bohr ++from .mbd import mbd_rsscs diff --git a/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0-foss-2022a.eb b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0-foss-2022a.eb new file mode 100644 index 00000000000..a6378b7de69 --- /dev/null +++ b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0-foss-2022a.eb @@ -0,0 +1,74 @@ +# http://www.pytables.org/usersguide/installation.html +# updated: Denis Kristak (INUITS) + +easyblock = 'PythonBundle' + +name = 'PyTables' +version = '3.8.0' + +homepage = 'https://www.pytables.org' +description = """PyTables is a package for managing hierarchical datasets and designed to efficiently and easily cope + with extremely large amounts of data. PyTables is built on top of the HDF5 library, using the Python language and the + NumPy package. It features an object-oriented interface that, combined with C extensions for the performance-critical + parts of the code (generated using Cython), makes it a fast, yet extremely easy to use tool for interactively browsing, + processing and searching very large amounts of data. One important feature of PyTables is that it optimizes memory and + disk resources so that data takes much less space (specially if on-flight compression is used) than other solutions + such as relational or object oriented databases.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +builddependencies = [ + ('pkgconf', '1.8.0'), + ('CMake', '3.24.3'), + ('Ninja', '1.10.2'), + ('scikit-build', '0.15.0'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # provides numexpr + ('HDF5', '1.12.2'), + ('LZO', '2.10'), + ('Blosc', '1.21.3'), + ('Blosc2', '2.6.1'), + ('py-cpuinfo', '9.0.0'), +] + +use_pip = True + +exts_list = [ + ('blosc2', '2.0.0', { + 'patches': ['blosc2-2.0.0_use-Blosc2-dep.patch'], + 'checksums': [ + {'blosc2-2.0.0.tar.gz': 'f19b0b3674f6c825b490f00d8264b0c540c2cdc11ec7e81178d38b83c57790a1'}, + {'blosc2-2.0.0_use-Blosc2-dep.patch': '6a9443f378472ada3c8fe8a8a346fe16f22b01bab7d9e60c23b64b546178054b'}, + ], + }), + ('tables', version, { + 'patches': [ + 'PyTables-%(version)s_fix-libs.patch', + 'PyTables-3.8.0_fix-find-blosc2-library-path.patch', + ], + 'checksums': [ + {'tables-3.8.0.tar.gz': '34f3fa2366ce20b18f1df573a77c1d27306ce1f2a41d9f9eff621b5192ea8788'}, + {'PyTables-3.8.0_fix-libs.patch': '7a1e6fa1f9169e52293e2b433a4302fa13c5d31e7709cd4fe0e087199b9e3f8a'}, + {'PyTables-3.8.0_fix-find-blosc2-library-path.patch': + 'dcf6c3a16a138454296161e99cf6470620755d4c26303186a744f09a11e6013b'}, + ], + }), +] + +local_bins = ['pt2to3', 'ptdump', 'ptrepack', 'pttree'] +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_bins], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +options = {'modulename': 'tables'} + +sanity_check_commands = ["%s --help" % x for x in local_bins] + +sanity_pip_check = True + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-find-blosc2-library-path.patch b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-find-blosc2-library-path.patch new file mode 100644 index 00000000000..7849b1888d5 --- /dev/null +++ b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-find-blosc2-library-path.patch @@ -0,0 +1,44 @@ +determine location to Blosc2 library via $EBROOTBLOSC2, if defined, +since mechanism to locate the library via blosc2-*.dist-info/RECORD doesn't work if blosc2 was not installed +with vendored c-blosc2 library; +author: Kenneth Hoste (HPC-UGent) +--- tables-3.8.0/setup.py.orig 2023-01-19 20:10:15.637759755 +0100 ++++ tables-3.8.0/setup.py 2023-01-19 20:11:48.590853686 +0100 +@@ -110,19 +110,25 @@ + + def get_blosc2_directories(): + """Get Blosc2 directories for the C library by using wheel metadata""" +- try: +- import blosc2 +- except ModuleNotFoundError: +- raise EnvironmentError("Cannot import the blosc2 requirement") +- version = blosc2.__version__ +- basepath = Path(os.path.dirname(blosc2.__file__)) +- recinfo = basepath.parent / f'blosc2-{version}.dist-info' / 'RECORD' + library_path = None +- for line in open(recinfo): +- if 'libblosc2' in line: +- library_path = Path(os.path.abspath(basepath.parent / +- Path(line[:line.find('libblosc2')]))) +- break ++ blosc2_root = os.getenv('EBROOTBLOSC2') ++ if blosc2_root: ++ library_path = Path(os.path.join(blosc2_root, 'lib')) ++ else: ++ try: ++ import blosc2 ++ except ModuleNotFoundError: ++ raise EnvironmentError("Cannot import the blosc2 requirement") ++ version = blosc2.__version__ ++ basepath = Path(os.path.dirname(blosc2.__file__)) ++ recinfo = basepath.parent / f'blosc2-{version}.dist-info' / 'RECORD' ++ library_path = None ++ for line in open(recinfo): ++ if 'libblosc2' in line: ++ library_path = Path(os.path.abspath(basepath.parent / ++ Path(line[:line.find('libblosc2')]))) ++ break ++ + if not library_path: + raise NotADirectoryError("Library directory not found for blosc2!") + diff --git a/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-libs.patch b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-libs.patch new file mode 100644 index 00000000000..8ffa99933b7 --- /dev/null +++ b/easybuild/easyconfigs/p/PyTables/PyTables-3.8.0_fix-libs.patch @@ -0,0 +1,15 @@ +# pyTables expects that LIBS is a list of library names and will add +# a -l by itself. +# original patch by ward.poelmans@ugent.be, ported to newer PyTables version by Kenneth Hoste (HPC-UGent) +--- PyTables-3.8.0/setup.py.orig 2023-01-11 19:14:27.160064110 +0100 ++++ PyTables-3.8.0/setup.py 2023-01-11 19:21:48.460252182 +0100 +@@ -576,6 +576,9 @@ + # is not a good idea. + CFLAGS = os.environ.get("CFLAGS", "").split() + LIBS = os.environ.get("LIBS", "").split() ++ for idx, lib in enumerate(LIBS): ++ if lib.startswith("-l"): ++ LIBS[idx] = lib.replace("-l", "") + CONDA_PREFIX = os.environ.get("CONDA_PREFIX", "") + # We start using pkg-config since some distributions are putting HDF5 + # (and possibly other libraries) in exotic locations. See issue #442. diff --git a/easybuild/easyconfigs/p/PyTables/blosc2-2.0.0_use-Blosc2-dep.patch b/easybuild/easyconfigs/p/PyTables/blosc2-2.0.0_use-Blosc2-dep.patch new file mode 100644 index 00000000000..9629c33f0eb --- /dev/null +++ b/easybuild/easyconfigs/p/PyTables/blosc2-2.0.0_use-Blosc2-dep.patch @@ -0,0 +1,24 @@ +make blosc2 use provided Blosc2 dependency, rather than letting it build its own vendored copy of c-blosc2 +author: Kenneth Hoste (HPC-UGent) +--- blosc2-2.0.0/blosc2/CMakeLists.txt.orig 2023-01-19 13:20:38.055582814 +0100 ++++ blosc2-2.0.0/blosc2/CMakeLists.txt 2023-01-19 13:21:03.808615093 +0100 +@@ -7,17 +7,14 @@ + set(BUILD_FUZZERS OFF CACHE BOOL "Build C-Blosc2 fuzzers") + + set(CMAKE_POSITION_INDEPENDENT_CODE ON) +-# we want the binaries of the C-Blosc2 library to go into the wheels +-set(BLOSC_INSTALL ON) +-add_subdirectory(c-blosc2) +-include_directories("${CMAKE_CURRENT_SOURCE_DIR}/c-blosc2/include") ++include_directories("$ENV{EBROOTBLOSC2}/include") + include_directories("${Python_NumPy_INCLUDE_DIRS}") + + + add_cython_target(blosc2_ext blosc2_ext.pyx) + add_library(blosc2_ext MODULE ${blosc2_ext}) + +-target_link_libraries(blosc2_ext blosc2_static) ++target_link_libraries(blosc2_ext $ENV{EBROOTBLOSC2}/lib/libblosc2.a) + + python_extension_module(blosc2_ext) + diff --git a/easybuild/easyconfigs/p/PyTorch-Ignite/PyTorch-Ignite-0.4.9-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/p/PyTorch-Ignite/PyTorch-Ignite-0.4.9-foss-2021a-CUDA-11.3.1.eb new file mode 100644 index 00000000000..7d26121c6cf --- /dev/null +++ b/easybuild/easyconfigs/p/PyTorch-Ignite/PyTorch-Ignite-0.4.9-foss-2021a-CUDA-11.3.1.eb @@ -0,0 +1,33 @@ +easyblock = 'PythonBundle' + +name = 'PyTorch-Ignite' +version = '0.4.9' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://pytorch-ignite.ai/' +description = """ +Ignite is a high-level library to help with training and evaluating neural +networks in PyTorch flexibly and transparently.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('CUDA', '11.3.1', '', SYSTEM), + ('Python', '3.9.5'), + ('PyTorch', '1.10.0', versionsuffix), +] + +exts_list = [ + ('pytorch-ignite', version, { + 'modulename': 'ignite', + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/pytorch/ignite/archive'], + 'checksums': ['eb9711012c6052e076beec5c47de55a3f861a0fae760c4de684e7971acf38964'], + }), +] + +use_pip = True + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/PyVCF3/PyVCF3-1.0.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/PyVCF3/PyVCF3-1.0.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..93af43ac5a9 --- /dev/null +++ b/easybuild/easyconfigs/p/PyVCF3/PyVCF3-1.0.3-GCCcore-11.3.0.eb @@ -0,0 +1,56 @@ +easyblock = 'PythonBundle' + +name = 'PyVCF3' +version = '1.0.3' + +homepage = 'https://github.com/dridk/PyVCF3' +description = """A VCFv4.0 and 4.1 parser for Python. The intent of this module is to mimic the +csv module in the Python stdlib, as opposed to more flexible serialization +formats like JSON or YAML. vcf will attempt to parse the content of each record +based on the data types specified in the meta-information lines -- specifically +the ##INFO and ##FORMAT lines. If these lines are missing or incomplete, it +will check against the reserved types mentioned in the spec. Failing that, it +will just return strings. +PyVCF3 has been created because the Official PyVCF repository is no longer +maintained and do not accept any pull requests. This fork is for python 3 only +and has been published on pyPI as PyVCF3.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'checksums': ['4b16d71c8b97010487e2c939fb4d5707b7bbfa4e2b313df9dba3e372c5ba031d'], + 'modulename': 'vcf', + }), +] + +_pyvcf_scripts = ["vcf_filter.py", "vcf_melt", "vcf_sample_filter.py"] + +postinstallcmds = [ + # fix old scripts written for python 2, update is minor + "2to3 -w -n %%(installdir)s/bin/%s" % x for x in _pyvcf_scripts +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in _pyvcf_scripts], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "vcf_filter.py --help", + "vcf_sample_filter.py --help" +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/PyZMQ/PyZMQ-24.0.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/PyZMQ/PyZMQ-24.0.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..e604581d052 --- /dev/null +++ b/easybuild/easyconfigs/p/PyZMQ/PyZMQ-24.0.1-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'PyZMQ' +version = '24.0.1' + +homepage = 'https://www.zeromq.org/bindings:python' +description = """Python bindings for ZeroMQ""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [PYPI_LOWER_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['216f5d7dbb67166759e59b0479bca82b8acf9bed6015b526b8eb10143fb08e77'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('ZeroMQ', '4.3.4'), +] + +options = {'modulename': 'zmq'} + +download_dep_fail = True +sanity_pip_check = True +use_pip = True + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/p/Pysam/Pysam-0.20.0-GCC-11.3.0.eb b/easybuild/easyconfigs/p/Pysam/Pysam-0.20.0-GCC-11.3.0.eb new file mode 100755 index 00000000000..3420c765f84 --- /dev/null +++ b/easybuild/easyconfigs/p/Pysam/Pysam-0.20.0-GCC-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'Pysam' +version = '0.20.0' + +homepage = 'https://github.com/pysam-developers/pysam' +description = """Pysam is a python module for reading and manipulating Samfiles. + It's a lightweight wrapper of the samtools C-API. Pysam also includes an interface for tabix.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/pysam-developers/pysam/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['5a25d95b986c2cb9f5040b9df4e1d93ce9a8bc3af5a956b1317416ed05269f60'] + +dependencies = [ + ('Python', '3.10.4'), + ('ncurses', '6.3'), + ('cURL', '7.83.0'), + ('XZ', '5.2.5'), +] + +# https://github.com/pysam-developers/pysam/issues/1146#issuecomment-1309421979 +preinstallopts = """export CFLAGS="-fPIC $CFLAGS" && """ +download_dep_fail = True +use_pip = True + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/Python/Python-2.7.16-GCCcore-8.3.0.eb b/easybuild/easyconfigs/p/Python/Python-2.7.16-GCCcore-8.3.0.eb index 7dfe39787ec..ce674d734f0 100644 --- a/easybuild/easyconfigs/p/Python/Python-2.7.16-GCCcore-8.3.0.eb +++ b/easybuild/easyconfigs/p/Python/Python-2.7.16-GCCcore-8.3.0.eb @@ -39,7 +39,7 @@ exts_default_options = { # workaround for: AttributeError: 'module' object has no attribute '__legacy__' # see also https://github.com/pypa/pip/issues/6264 -local_fix_pyproject_toml_cmd = """sed -i 's/\(\[build-system\]\)/\\1\\nbuild-backend="setuptools.build_meta"/g' """ +local_fix_pyproject_toml_cmd = r"""sed -i 's/\(\[build-system\]\)/\1\nbuild-backend="setuptools.build_meta"/g' """ local_fix_pyproject_toml_cmd += "pyproject.toml && " # order is important! diff --git a/easybuild/easyconfigs/p/Python/Python-3.10.4-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/Python/Python-3.10.4-GCCcore-11.3.0.eb index 1cfac838d2c..033fd05880f 100644 --- a/easybuild/easyconfigs/p/Python/Python-3.10.4-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/p/Python/Python-3.10.4-GCCcore-11.3.0.eb @@ -99,14 +99,9 @@ exts_list = [ 'modulename': 'arff', 'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'], }), - ('pycrypto', '2.6.1', { - 'modulename': 'Crypto', - 'patches': ['pycrypto-2.6.1_remove-usr-include.patch'], - 'checksums': [ - 'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz - # pycrypto-2.6.1_remove-usr-include.patch - '06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e', - ], + ('pycryptodome', '3.17', { + 'modulename': 'Crypto.PublicKey.RSA', + 'checksums': ['bce2e2d8e82fcf972005652371a3e8731956a0c1fbb719cc897943b3695ad91b'], }), ('ecdsa', '0.17.0', { 'checksums': ['b9f500bb439e4153d0330610f5d26baaf18d17b8ced1bc54410d189385ea68aa'], diff --git a/easybuild/easyconfigs/p/Python/Python-3.10.8-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/Python/Python-3.10.8-GCCcore-12.2.0.eb index b9943b5441f..c134f2d2796 100644 --- a/easybuild/easyconfigs/p/Python/Python-3.10.8-GCCcore-12.2.0.eb +++ b/easybuild/easyconfigs/p/Python/Python-3.10.8-GCCcore-12.2.0.eb @@ -101,14 +101,9 @@ exts_list = [ 'modulename': 'arff', 'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'], }), - ('pycrypto', '2.6.1', { - 'modulename': 'Crypto', - 'patches': ['pycrypto-2.6.1_remove-usr-include.patch'], - 'checksums': [ - {'pycrypto-2.6.1.tar.gz': 'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c'}, - {'pycrypto-2.6.1_remove-usr-include.patch': - '06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e'}, - ], + ('pycryptodome', '3.17', { + 'modulename': 'Crypto.PublicKey.RSA', + 'checksums': ['bce2e2d8e82fcf972005652371a3e8731956a0c1fbb719cc897943b3695ad91b'], }), ('ecdsa', '0.18.0', { 'checksums': ['190348041559e21b22a1d65cee485282ca11a6f81d503fddb84d5017e9ed1e49'], @@ -494,6 +489,34 @@ exts_list = [ 'source_tmpl': 'simplegeneric-%(version)s.zip', 'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'], }), + ('pooch', '1.6.0', { + 'checksums': ['57d20ec4b10dd694d2b05bb64bc6b109c6e85a6c1405794ce87ed8b341ab3f44'], + }), + ('doit', '0.36.0', { + 'checksums': ['71d07ccc9514cb22fe59d98999577665eaab57e16f644d04336ae0b4bae234bc'], + }), + ('cloudpickle', '2.2.0', { + 'checksums': ['3f4219469c55453cfe4737e564b67c2a149109dabf7f242478948b895f61106f'], + }), + ('pydevtool', '0.3.0', { + 'checksums': ['25e3ba4f3d33ccac33ee2b9775995848d49e9b318b7a146477fb5d52f786fc8a'], + }), + ('rich', '13.1.0', { + 'checksums': ['81c73a30b144bbcdedc13f4ea0b6ffd7fdc3b0d3cc259a9402309c8e4aee1964'], + }), + ('rich-click', '1.6.0', { + 'checksums': ['33799c31f8817101f2eb8fe90e95d2c2acd428a567ee64358ca487f963f75e9c'], + }), + ('commonmark', '0.9.1', { + 'checksums': ['452f9dc859be7f06631ddcb328b6919c67984aca654e5fefb3914d54691aed60'], + }), + ('execnet', '1.9.0', { + 'checksums': ['8f694f3ba9cc92cab508b152dcfe322153975c29bda272e2fd7f3f00f36e47c5'], + }), + ('pytest-xdist', '3.1.0', { + 'modulename': 'xdist', + 'checksums': ['40fdb8f3544921c5dfcd486ac080ce22870e71d82ced6d2e78fa97c2addd480c'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/Python/Python-3.11.2-GCCcore-12.2.0-bare.eb b/easybuild/easyconfigs/p/Python/Python-3.11.2-GCCcore-12.2.0-bare.eb new file mode 100644 index 00000000000..7c1cddc4f4e --- /dev/null +++ b/easybuild/easyconfigs/p/Python/Python-3.11.2-GCCcore-12.2.0-bare.eb @@ -0,0 +1,35 @@ +name = 'Python' +version = '3.11.2' +versionsuffix = '-bare' + +homepage = 'https://python.org/' +description = """Python is a programming language that lets you work more quickly and integrate your systems + more effectively.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['2411c74bda5bbcfcddaf4531f66d1adc73f247f529aee981b029513aefdbf849'] + +builddependencies = [ + ('UnZip', '6.0'), + ('pkgconf', '1.9.3'), +] + +dependencies = [ + ('binutils', '2.39'), + ('bzip2', '1.0.8'), # required for bz2 package in Python stdlib + ('zlib', '1.2.12'), + ('libreadline', '8.2'), + ('ncurses', '6.3'), + ('SQLite', '3.39.4'), + ('XZ', '5.2.7'), + ('libffi', '3.4.4'), + ('OpenSSL', '1.1', '', SYSTEM), +] + +install_pip = True + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/p/p7zip/p7zip-17.03-GCCcore-10.2.0.eb b/easybuild/easyconfigs/p/p7zip/p7zip-17.03-GCCcore-10.2.0.eb index 8c1b293c372..9ceffd4c100 100644 --- a/easybuild/easyconfigs/p/p7zip/p7zip-17.03-GCCcore-10.2.0.eb +++ b/easybuild/easyconfigs/p/p7zip/p7zip-17.03-GCCcore-10.2.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'p7zip' version = '17.03' -homepage = 'https://github.com/jinfeihan57/p7zip/' +homepage = 'https://github.com/p7zip-project/p7zip/' description = """p7zip is a quick port of 7z.exe and 7za.exe (CLI version of 7zip) for Unix. 7-Zip is a file archiver with highest compression ratio.""" toolchain = {'name': 'GCCcore', 'version': '10.2.0'} -github_account = 'jinfeihan57' +github_account = 'p7zip-project' source_urls = [GITHUB_LOWER_SOURCE] sources = ['v%(version)s.tar.gz'] checksums = ['bb4b9b21584c0e076e0b4b2705af0dbe7ac19d378aa7f09a79da33a5b3293187'] diff --git a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-10.3.0.eb b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-10.3.0.eb index 3239c13051d..1a1e8bee25f 100644 --- a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-10.3.0.eb +++ b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-10.3.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'p7zip' version = '17.04' -homepage = 'https://github.com/jinfeihan57/p7zip/' +homepage = 'https://github.com/p7zip-project/p7zip/' description = """p7zip is a quick port of 7z.exe and 7za.exe (CLI version of 7zip) for Unix. 7-Zip is a file archiver with highest compression ratio.""" toolchain = {'name': 'GCCcore', 'version': '10.3.0'} -github_account = 'jinfeihan57' +github_account = 'p7zip-project' source_urls = [GITHUB_LOWER_SOURCE] sources = ['v%(version)s.tar.gz'] checksums = ['ea029a2e21d2d6ad0a156f6679bd66836204aa78148a4c5e498fe682e77127ef'] diff --git a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.2.0.eb index ac2df0865b0..cab4069d018 100644 --- a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.2.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'p7zip' version = '17.04' -homepage = 'https://github.com/jinfeihan57/p7zip/' +homepage = 'https://github.com/p7zip-project/p7zip/' description = """p7zip is a quick port of 7z.exe and 7za.exe (CLI version of 7zip) for Unix. 7-Zip is a file archiver with highest compression ratio.""" toolchain = {'name': 'GCCcore', 'version': '11.2.0'} -github_account = 'jinfeihan57' +github_account = 'p7zip-project' source_urls = [GITHUB_LOWER_SOURCE] sources = ['v%(version)s.tar.gz'] checksums = ['ea029a2e21d2d6ad0a156f6679bd66836204aa78148a4c5e498fe682e77127ef'] diff --git a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.3.0.eb index 20265bc30b3..de1003ee0df 100644 --- a/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/p/p7zip/p7zip-17.04-GCCcore-11.3.0.eb @@ -3,13 +3,13 @@ easyblock = 'MakeCp' name = 'p7zip' version = '17.04' -homepage = 'https://github.com/jinfeihan57/p7zip/' +homepage = 'https://github.com/p7zip-project/p7zip/' description = """p7zip is a quick port of 7z.exe and 7za.exe (CLI version of 7zip) for Unix. 7-Zip is a file archiver with highest compression ratio.""" toolchain = {'name': 'GCCcore', 'version': '11.3.0'} -github_account = 'jinfeihan57' +github_account = 'p7zip-project' source_urls = [GITHUB_LOWER_SOURCE] sources = ['v%(version)s.tar.gz'] checksums = ['ea029a2e21d2d6ad0a156f6679bd66836204aa78148a4c5e498fe682e77127ef'] diff --git a/easybuild/easyconfigs/p/panaroo/panaroo-1.3.2-foss-2021b.eb b/easybuild/easyconfigs/p/panaroo/panaroo-1.3.2-foss-2021b.eb new file mode 100755 index 00000000000..d7b9f1bdbbb --- /dev/null +++ b/easybuild/easyconfigs/p/panaroo/panaroo-1.3.2-foss-2021b.eb @@ -0,0 +1,68 @@ +# Author: Pavel Grochal (INUITS) + +easyblock = 'PythonBundle' + +name = 'panaroo' +version = '1.3.2' + +homepage = 'https://gtonkinhill.github.io/panaroo/' +description = "A pangenome analysis pipeline." + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('CD-HIT', '4.8.1'), + ('PRANK', '170427'), + ('Biopython', '1.79'), + ('SciPy-bundle', '2021.10'), + ('networkx', '2.6.3'), + ('edlib', '1.3.9'), + ('tqdm', '4.62.3'), + ('matplotlib', '3.4.3'), + ('scikit-learn', '1.0.1'), + ('plotly.py', '5.4.0'), + ('DendroPy', '4.5.2'), + ('pyfaidx', '0.7.0'), + ('prokka', '1.14.5'), + ('python-igraph', '0.9.8') +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('argcomplete', '2.0.0', { + 'checksums': ['6372ad78c89d662035101418ae253668445b391755cfe94ea52f1b9d22425b20'], + }), + ('argh', '0.27.2', { + 'checksums': ['00c9027f6f461bcf24afe599a281bbda5cbd5dee4b6705befbea293a4ca7d221'], + }), + ('peewee', '3.15.4', { + 'checksums': ['2581520c8dfbacd9d580c2719ae259f0637a9e46eda47dfc0ce01864c6366205'], + }), + ('taxadb', '0.12.1', { + 'checksums': ['eca577cd0f4ff2f26c7d8f68d7f5a0d2f7a2f73e623139ded2493e429b23cecd'], + }), + ('biocode', '0.10.0', { + 'preinstallopts': 'sed -i "s/python-igraph/igraph/" setup.py &&', + 'checksums': ['ab48e0ea92f52c7fe48c6c947d4d5aa43437f16cd42a804546c71ef0e5ba2265'], + }), + ('gffutils', '0.11.1', { + 'checksums': ['ca7bf814d600b389bb2d5c403dd279755118cb1476c19c6f7aecb8c51a84263c'], + }), + ('intbitset', '3.0.2', { + 'checksums': ['a300b2d5a4989857ff1d0c3971624766a89a751e315aa080c07865031ae637a7'], + }), + (name, version, { + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/gtonkinhill/panaroo/archive/'], + 'checksums': ['290580ce094d9f790fe992c13dddd10ed6c33b389a50c434851ce2d04e0f34db'], + }), +] + +sanity_check_commands = [ + "panaroo --version" +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/parallel-fastq-dump/parallel-fastq-dump-0.6.7-gompi-2022a.eb b/easybuild/easyconfigs/p/parallel-fastq-dump/parallel-fastq-dump-0.6.7-gompi-2022a.eb new file mode 100644 index 00000000000..462e3e4976a --- /dev/null +++ b/easybuild/easyconfigs/p/parallel-fastq-dump/parallel-fastq-dump-0.6.7-gompi-2022a.eb @@ -0,0 +1,41 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'PythonPackage' + +name = 'parallel-fastq-dump' +version = '0.6.7' + +homepage = 'https://github.com/rvalieris/parallel-fastq-dump' +description = "parallel fastq-dump wrapper" +docurls = ["https://github.com/rvalieris/parallel-fastq-dump"] + +toolchain = {'name': 'gompi', 'version': '2022a'} + +# https://github.com/rvalieris/parallel-fastq-dump/archive/ +github_account = 'rvalieris' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['cb33ea0ed0b1123c100aee7b9ea60a3fc3fc81a3a46be5237c85ba56380617de'] + +dependencies = [ + ('Python', '3.10.4'), + ('SRA-Toolkit', '3.0.3'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/parallel-fastq-dump'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +# This package doesn't produce importable module, only executable script. +options = {'modulename': False} + +sanity_check_commands = ["parallel-fastq-dump --version"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/parasail/parasail-2.6-GCC-11.3.0.eb b/easybuild/easyconfigs/p/parasail/parasail-2.6-GCC-11.3.0.eb new file mode 100755 index 00000000000..e613ae5ca19 --- /dev/null +++ b/easybuild/easyconfigs/p/parasail/parasail-2.6-GCC-11.3.0.eb @@ -0,0 +1,27 @@ +easyblock = 'CMakeMake' + +name = 'parasail' +version = '2.6' + +homepage = 'https://github.com/jeffdaily/parasail' +description = """parasail is a SIMD C (C99) library containing implementations + of the Smith-Waterman (local), Needleman-Wunsch (global), and semi-global + pairwise sequence alignment algorithms. """ + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +# https://github.com/jeffdaily/parasail +github_account = 'jeffdaily' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['f175923063547a9c2ca65254bca0745d5d2398216dab7dd937c912a790c98b2f'] + +builddependencies = [('CMake', '3.23.1')] + +sanity_check_paths = { + 'files': ['bin/parasail_aligner', 'bin/parasail_stats', + 'lib/libparasail.%s' % SHLIB_EXT, 'include/parasail.h'], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..2ad121fa5b7 --- /dev/null +++ b/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-11.3.0.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' + +name = 'pdsh' +version = '2.34' + +homepage = 'https://github.com/chaos/pdsh' +description = "A high performance, parallel remote shell utility" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/chaos/pdsh/releases/download/pdsh-%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['b47b3e4662736ef44b6fe86e3d380f95e591863e69163aa0592e9f9f618521e9'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('libreadline', '8.1.2'), +] + +configopts = "--with-ssh --with-slurm --with-mrsh --with-readline" + +sanity_check_paths = { + 'files': ['bin/dshbak', 'bin/pdcp', 'bin/pdsh', 'bin/rpdcp'], + 'dirs': ['lib/pdsh', 'share/man/man1'], +} + +sanity_check_commands = [ + "dshbak -h", + "pdcp -h 2>&1 | grep '^Usage: pdcp'", + "pdsh -h 2>&1 | grep '^Usage: pdsh'", + "rpdcp -h 2>&1 | grep '^Usage: rpdcp'", +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..1b8e1f8ed55 --- /dev/null +++ b/easybuild/easyconfigs/p/pdsh/pdsh-2.34-GCCcore-12.2.0.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' + +name = 'pdsh' +version = '2.34' + +homepage = 'https://github.com/chaos/pdsh' +description = "A high performance, parallel remote shell utility" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/chaos/pdsh/releases/download/pdsh-%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['b47b3e4662736ef44b6fe86e3d380f95e591863e69163aa0592e9f9f618521e9'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('libreadline', '8.2'), +] + +configopts = "--with-ssh --with-slurm --with-mrsh --with-readline" + +sanity_check_paths = { + 'files': ['bin/dshbak', 'bin/pdcp', 'bin/pdsh', 'bin/rpdcp'], + 'dirs': ['lib/pdsh', 'share/man/man1'], +} + +sanity_check_commands = [ + "dshbak -h", + "pdcp -h 2>&1 | grep '^Usage: pdcp'", + "pdsh -h 2>&1 | grep '^Usage: pdsh'", + "rpdcp -h 2>&1 | grep '^Usage: rpdcp'", +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pkgconfig/pkgconfig-1.5.5-GCCcore-12.2.0-python.eb b/easybuild/easyconfigs/p/pkgconfig/pkgconfig-1.5.5-GCCcore-12.2.0-python.eb new file mode 100644 index 00000000000..95979ef5286 --- /dev/null +++ b/easybuild/easyconfigs/p/pkgconfig/pkgconfig-1.5.5-GCCcore-12.2.0-python.eb @@ -0,0 +1,28 @@ +easyblock = 'PythonPackage' + +name = 'pkgconfig' +version = '1.5.5' +# The -python versionsuffix is used to avoid confusion between +# pkg-config (the tool) and pkgconfig (the Python wrappers) +versionsuffix = '-python' + +homepage = 'https://github.com/matze/pkgconfig' +description = """pkgconfig is a Python module to interface with the pkg-config command line tool""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['deb4163ef11f75b520d822d9505c1f462761b4309b1bb713d08689759ea8b899'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [ + ('Python', '3.10.8'), + ('pkgconf', '1.9.3'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/p/plot1cell/plot1cell-0.0.1-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/p/plot1cell/plot1cell-0.0.1-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..97a84ddcb6a --- /dev/null +++ b/easybuild/easyconfigs/p/plot1cell/plot1cell-0.0.1-foss-2022a-R-4.2.1.eb @@ -0,0 +1,28 @@ +easyblock = 'RPackage' + +name = 'plot1cell' +version = '0.0.1' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/HaojiaWu/plot1cell' +description = "plot1cell: a package for advanced single cell data visualization" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/HaojiaWu/plot1cell/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['ac39a21e8530d7eb489ac64d8e56d19dcbf3f904b99fc91cf0746bb230f37a10'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), + ('DoubletFinder', '2.0.3-20230131', versionsuffix), + ('loomR', '0.2.0-20180425', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/plotly.py/plotly.py-5.12.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/plotly.py/plotly.py-5.12.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..10401fd48fc --- /dev/null +++ b/easybuild/easyconfigs/p/plotly.py/plotly.py-5.12.0-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonBundle' + +name = 'plotly.py' +version = '5.12.0' + +homepage = 'https://plot.ly/python' +description = "An open-source, interactive graphing library for Python" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [('Python', '3.10.4')] + +use_pip = True + +exts_list = [ + ('tenacity', '8.0.1', { + 'checksums': ['43242a20e3e73291a28bcbcacfd6e000b02d3857a9a9fff56b297a27afdc932f'], + }), + ('plotly', version, { + 'checksums': ['8bf1b37a1e3cb260a4aa77ab79c9db4fd0ad3ccd66463c3a3e8a5300196ec61e'], + }), +] + +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/p/plotly.py/plotly.py-5.13.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/plotly.py/plotly.py-5.13.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..818ae974dd7 --- /dev/null +++ b/easybuild/easyconfigs/p/plotly.py/plotly.py-5.13.1-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonBundle' + +name = 'plotly.py' +version = '5.13.1' + +homepage = 'https://plot.ly/python' +description = "An open-source, interactive graphing library for Python" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [('Python', '3.10.8')] + +use_pip = True + +exts_list = [ + ('tenacity', '8.2.2', { + 'checksums': ['43af037822bd0029025877f3b2d97cc4d7bb0c2991000a3d59d71517c5c969e0'], + }), + ('plotly', version, { + 'checksums': ['90ee9a1fee0dda30e2830e129855081ea17bd1b06a553a62b62de15caff1a219'], + }), +] + +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/p/poetry/poetry-1.2.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/poetry/poetry-1.2.2-GCCcore-11.3.0.eb new file mode 100755 index 00000000000..c73bba0beff --- /dev/null +++ b/easybuild/easyconfigs/p/poetry/poetry-1.2.2-GCCcore-11.3.0.eb @@ -0,0 +1,78 @@ +easyblock = 'PythonBundle' + +name = 'poetry' +version = '1.2.2' + +homepage = 'https://python-poetry.org' +description = """Python packaging and dependency management made easy. Poetry helps you declare, manage and install + dependencies of Python projects, ensuring you have the right stack everywhere.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('packaging', '21.3', { + 'checksums': ['dd47c42927d89ab911e606518907cc2d3a1f38bbd026385970643f9c5b8ecfeb'], + }), + ('dulwich', '0.20.50', { + 'checksums': ['50a941796b2c675be39be728d540c16b5b7ce77eb9e1b3f855650ece6832d2be'], + }), + ('poetry_plugin_export', '1.2.0', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['109fb43ebfd0e79d8be2e7f9d43ba2ae357c4975a18dfc0cfdd9597dd086790e'], + }), + ('cleo', '1.0.0a5', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['ff53056589300976e960f75afb792dfbfc9c78dcbb5a448e207a17b643826360'], + }), + ('jsonschema', '4.17.0', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['f660066c3966db7d6daeaea8a75e0b68237a48e51cf49882087757bb59916248'], + }), + ('platformdirs', '2.5.3', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['0cb405749187a194f444c25c82ef7225232f11564721eabffc6ec70df83b11cb'], + }), + ('shellingham', '1.5.0', { + 'checksums': ['72fb7f5c63103ca2cb91b23dee0c71fe8ad6fbfd46418ef17dbe40db51592dad'], + }), + ('tomlkit', '0.11.6', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['07de26b0d8cfc18f871aec595fda24d95b08fef89d147caa861939f37230bf4b'], + }), + ('poetry_core', '1.3.2', { + 'modulename': 'poetry.core', + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['ea0f5a90b339cde132b4e43cff78a1b440cd928db864bb67cfc97fdfcefe7218'], + }), + (name, version, { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['93ea3c4a622485c2a7b7249f1e34e4ac84f8229ded76153b67506313201b154f'], + }), + ('pathspec', '0.10.1', { + 'checksums': ['7ace6161b621d31e7902eb6b5ae148d12cfd23f4a249b9ffb6b9fee12084323d'], + }), + ('hatchling', '1.11.1', { + 'checksums': ['9f84361f70cf3a7ab9543b0c3ecc64211ed2ba8a606a71eb6a473c1c9b08e1d0'], + }), + ('hatch_vcs', '0.2.0', { + 'checksums': ['9913d733b34eec9bb0345d0626ca32165a4ad2de15d1ce643c36d09ca908abff'], + }), +] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/polymake/polymake-4.8-GCC-11.3.0.eb b/easybuild/easyconfigs/p/polymake/polymake-4.8-GCC-11.3.0.eb new file mode 100644 index 00000000000..bb766d01955 --- /dev/null +++ b/easybuild/easyconfigs/p/polymake/polymake-4.8-GCC-11.3.0.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' + +name = 'polymake' +version = '4.8' + +homepage = 'https://polymake.org' +description = """polymake is open source software for research in polyhedral geometry. +It deals with polytopes, polyhedra and fans as well as simplicial complexes, matroids, +graphs, tropical hypersurfaces, and other objects.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://polymake.org/lib/exe/fetch.php/download/'] +sources = [SOURCE_TAR_BZ2] +checksums = ['3f7bd19d6ac1372ae32368e57134ff37a11fbe9eb1f6abe8195b34c5eec29b11'] + +dependencies = [ + ('Ninja', '1.10.2'), + ('libxml2', '2.9.13'), + ('libxslt', '1.1.34'), + ('libreadline', '8.1.2'), + ('Perl', '5.34.1'), + ('SVG', '2.87'), + ('GMP', '6.2.1'), + ('MPFR', '4.1.0'), + ('Boost', '1.79.0'), + ('FLINT', '2.9.0'), + ('Java', '11', '', SYSTEM), +] + +sanity_check_paths = { + 'files': ['bin/polymake', 'bin/polymake-config', 'lib/libpolymake.%s' % SHLIB_EXT, + 'lib/libpolymake-apps.%s' % SHLIB_EXT, 'lib/libpolymake-apps-rt.%s' % SHLIB_EXT], + 'dirs': ['include/polymake', 'lib/polymake', 'share/polymake'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/p/preseq/preseq-3.2.0-GCC-11.3.0.eb b/easybuild/easyconfigs/p/preseq/preseq-3.2.0-GCC-11.3.0.eb new file mode 100644 index 00000000000..85b102d3291 --- /dev/null +++ b/easybuild/easyconfigs/p/preseq/preseq-3.2.0-GCC-11.3.0.eb @@ -0,0 +1,33 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'ConfigureMake' + +name = 'preseq' +version = '3.2.0' + +homepage = 'https://smithlabresearch.org/software/preseq' +description = "Software for predicting library complexity and genome coverage in high-throughput sequencing." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/smithlabcode/preseq/releases/download/v%(version)s'] +sources = [SOURCE_TAR_GZ] +checksums = ['95b81c9054e0d651de398585c7e96b807ad98f0bdc541b3e46665febbe2134d9'] + +dependencies = [ + ('GSL', '2.7'), + ('HTSlib', '1.15.1'), + ('zlib', '1.2.12'), +] + +configopts = '--enable-hts CPPFLAGS="-I$EBROOTHTSLIB/include" LDFLAGS="-L$EBROOTHTSLIB/lib"' + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['preseq', 'to-mr']], + 'dirs': [], +} + +sanity_check_commands = ['preseq'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/presto/presto-1.0.0-20230113-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/p/presto/presto-1.0.0-20230113-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..97c1a2bd545 --- /dev/null +++ b/easybuild/easyconfigs/p/presto/presto-1.0.0-20230113-foss-2022a-R-4.2.1.eb @@ -0,0 +1,29 @@ +easyblock = 'RPackage' + +name = 'presto' +local_commit = '045390a' +# see DESCRIPTION to determine version, +# but also take date of last commit into account (since version isn't always bumped) +version = '1.0.0-20230113' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://github.com/immunogenomics/presto' +description = "Presto performs a fast Wilcoxon rank sum test and auROC analysis." + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/immunogenomics/presto/archive/'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['79b92212d2d3165e27d137aa9c216c531934b67f37d413022fa8b1b48b36a209'] + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/p/prodigal/prodigal-2.6.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/prodigal/prodigal-2.6.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..254d50dc31c --- /dev/null +++ b/easybuild/easyconfigs/p/prodigal/prodigal-2.6.3-GCCcore-11.3.0.eb @@ -0,0 +1,46 @@ +## +# This is a contribution from Phoenix HPC Service, The University of Adelaide, Australia +# Homepage: https://www.adelaide.edu.au/phoenix/ +# +# Copyright:: adelaide.edu.au/phoenix +# Authors:: Robert Qiao , Exe Escobedo +# License:: GPL-v3.0 +# +# Updated: Pavel Grochal (INUITS) +# +# Notes:: +## + +easyblock = 'MakeCp' + +name = 'prodigal' +version = '2.6.3' + +homepage = 'https://github.com/hyattpd/Prodigal/' + +description = """Prodigal (Prokaryotic Dynamic Programming Genefinding Algorithm) + is a microbial (bacterial and archaeal) gene finding program developed + at Oak Ridge National Laboratory and the University of Tennessee.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/hyattpd/Prodigal/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['89094ad4bff5a8a8732d899f31cec350f5a4c27bcbdd12663f87c9d1f0ec599f'] + +builddependencies = [('binutils', '2.38')] + +files_to_copy = [ + (['prodigal'], 'bin'), + (['*.h'], 'include'), + (['LICENSE'], 'license'), +] + +sanity_check_paths = { + 'files': ['bin/prodigal'], + 'dirs': ['include', 'license'], +} + +sanity_check_commands = ["prodigal -h"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/prokka/prokka-1.14.5-gompi-2021b.eb b/easybuild/easyconfigs/p/prokka/prokka-1.14.5-gompi-2021b.eb new file mode 100755 index 00000000000..9ce8c18ac83 --- /dev/null +++ b/easybuild/easyconfigs/p/prokka/prokka-1.14.5-gompi-2021b.eb @@ -0,0 +1,50 @@ +# EasyBuild easyconfig +# +# John Dey jfdey@fredhutch.org +# Fred Hutchenson Cancer Research Center +# +# Updated: Pavel Grochal (INUITS) + +easyblock = 'Tarball' + +name = 'prokka' +version = '1.14.5' + +homepage = 'https://www.vicbioinformatics.com/software.prokka.shtml' +description = "Prokka is a software tool for the rapid annotation of prokaryotic genomes." + +toolchain = {'name': 'gompi', 'version': '2021b'} + +source_urls = ['https://github.com/tseemann/prokka/archive/'] +sources = ['v%(version)s.zip'] +checksums = ['0c13dd5621c352633565f5831c4e85ce2e1e400c2f17ba50800282ae121803ff'] + +dependencies = [ + ('BioPerl', '1.7.8'), + ('BLAST+', '2.12.0'), + ('Java', '11', '', SYSTEM), + ('Bio-SearchIO-hmmer', '1.7.3'), + ('parallel', '20210722'), + ('tbl2asn', '20220427', '-linux64', SYSTEM), +] + +local_bin_files = ['prokka', 'prokka-cdd_to_hmm', 'prokka-genpept_to_fasta_db', 'prokka-tigrfams_to_hmm', + 'prokka-biocyc_to_fasta_db', 'prokka-clusters_to_hmm', 'prokka-hamap_to_hmm', + 'prokka-uniprot_to_fasta_db', 'prokka-build_kingdom_dbs', 'prokka-genbank_to_fasta_db', + 'prokka-make_tarball'] + +postinstallcmds = ["%(installdir)s/bin/prokka --setupdb"] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_bin_files] + ['binaries/linux/aragorn', 'db/cm/Bacteria', 'doc/ToDoList.txt'], + 'dirs': ['bin', 'binaries', 'db', 'db/cm', 'db/genus', 'db/hmm', 'db/kingdom', 'doc'], +} + +sanity_check_commands = [ + "prokka --version", + "prokka --listdb", +] + +modloadmsg = "prokka scripts are located in $EBROOTPROKKA/bin; databases are located in $EBROOTPROKKA/db\n" + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/protobuf/protobuf-21.9_linking-error.patch b/easybuild/easyconfigs/p/protobuf/protobuf-21.9_linking-error.patch new file mode 100644 index 00000000000..3b7fd616d63 --- /dev/null +++ b/easybuild/easyconfigs/p/protobuf/protobuf-21.9_linking-error.patch @@ -0,0 +1,37 @@ +# https://github.com/protocolbuffers/protobuf/pull/11032 +diff -ruN protobuf-21.9-orig/src/libprotobuf-lite.map protobuf-21.9/src/libprotobuf-lite.map +--- protobuf-21.9-orig/src/libprotobuf-lite.map 2022-12-18 15:56:13.701778705 +0100 ++++ protobuf-21.9/src/libprotobuf-lite.map 2022-12-18 15:57:06.973681257 +0100 +@@ -3,6 +3,8 @@ + extern "C++" { + *google*; + }; ++ scc_info_*; ++ descriptor_table_*; + + local: + *; +diff -ruN protobuf-21.9-orig/src/libprotobuf.map protobuf-21.9/src/libprotobuf.map +--- protobuf-21.9-orig/src/libprotobuf.map 2022-12-18 15:56:13.702992299 +0100 ++++ protobuf-21.9/src/libprotobuf.map 2022-12-18 15:57:11.786965226 +0100 +@@ -3,6 +3,8 @@ + extern "C++" { + *google*; + }; ++ scc_info_*; ++ descriptor_table_*; + + local: + *; +diff -ruN protobuf-21.9-orig/src/libprotoc.map protobuf-21.9/src/libprotoc.map +--- protobuf-21.9-orig/src/libprotoc.map 2022-12-18 15:56:13.704384023 +0100 ++++ protobuf-21.9/src/libprotoc.map 2022-12-18 15:57:15.907564998 +0100 +@@ -3,6 +3,8 @@ + extern "C++" { + *google*; + }; ++ scc_info_*; ++ descriptor_table_*; + + local: + *; diff --git a/easybuild/easyconfigs/p/protobuf/protobuf-3.21.9-GCCcore-10.3.0.eb b/easybuild/easyconfigs/p/protobuf/protobuf-3.21.9-GCCcore-10.3.0.eb new file mode 100644 index 00000000000..93d2bca89f4 --- /dev/null +++ b/easybuild/easyconfigs/p/protobuf/protobuf-3.21.9-GCCcore-10.3.0.eb @@ -0,0 +1,35 @@ +easyblock = 'CMakeMake' + +name = 'protobuf' +version = '3.21.9' + +homepage = 'https://github.com/protocolbuffers/protobuf' +description = """Protocol Buffers (a.k.a., protobuf) are Google's +language-neutral, platform-neutral, extensible mechanism for +serializing structured data.""" + +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} + +source_urls = ['https://github.com/protocolbuffers/protobuf/archive/refs/tags/'] +sources = ['v21.9.tar.gz'] +patches = ['protobuf-21.9_linking-error.patch'] +checksums = [ + '0aa7df8289c957a4c54cbe694fbabe99b180e64ca0f8fdb5e2f76dcf56ff2422', # v21.9.tar.gz + '14487154fa9d50cc647d6837f9e83f24d2002bcbac876b6b35eb042ededee7ad', # protobuf-21.9_linking-error.patch +] + +builddependencies = [ + ('binutils', '2.36.1'), + ('CMake', '3.20.1'), +] + +srcdir = 'cmake' + +configopts = '-Dprotobuf_BUILD_TESTS=OFF -Dprotobuf_BUILD_SHARED_LIBS=ON ' + +sanity_check_paths = { + 'files': ['bin/protoc', 'lib/libprotobuf.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/p/psycopg2/psycopg2-2.9.5-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/psycopg2/psycopg2-2.9.5-GCCcore-11.2.0.eb new file mode 100755 index 00000000000..5b4e7b5052c --- /dev/null +++ b/easybuild/easyconfigs/p/psycopg2/psycopg2-2.9.5-GCCcore-11.2.0.eb @@ -0,0 +1,35 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'PythonPackage' + +name = 'psycopg2' +version = '2.9.5' + +homepage = 'https://psycopg.org/' +description = "Psycopg is the most popular PostgreSQL adapter for the Python programming language." + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['a5246d2e683a972e2187a8714b5c2cf8156c064629f9a9b1a873c1730d9e245a'] + +builddependencies = [ + ('binutils', '2.37'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('PostgreSQL', '13.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages/%(name)s'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-8.0.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-8.0.0-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..dab4b630329 --- /dev/null +++ b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-8.0.0-GCCcore-11.2.0.eb @@ -0,0 +1,30 @@ +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'PythonBundle' + +name = 'py-cpuinfo' +version = '8.0.0' + +homepage = 'https://github.com/workhorsy/py-cpuinfo' +description = """ Py-cpuinfo gets CPU info with pure Python. +Py-cpuinfo should work without any extra programs or libraries, +beyond what your OS provides. It does not require any +compilation(C/C++, assembly, et cetera) to use. It works with Python 3. +""" +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +builddependencies = [('binutils', '2.37')] + +dependencies = [('Python', '3.9.6')] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['5f269be0e08e33fd959de96b34cd4aeeeacac014dd8305f70eb28d06de2345c5'], + 'modulename': 'cpuinfo', + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.2.0.eb b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..a9fcf12cfb2 --- /dev/null +++ b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.2.0.eb @@ -0,0 +1,30 @@ +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'PythonBundle' + +name = 'py-cpuinfo' +version = '9.0.0' + +homepage = 'https://github.com/workhorsy/py-cpuinfo' +description = """ Py-cpuinfo gets CPU info with pure Python. +Py-cpuinfo should work without any extra programs or libraries, +beyond what your OS provides. It does not require any +compilation(C/C++, assembly, et cetera) to use. It works with Python 3. +""" +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +builddependencies = [('binutils', '2.37')] + +dependencies = [('Python', '3.9.6')] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'], + 'modulename': 'cpuinfo', + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..14c968128f7 --- /dev/null +++ b/easybuild/easyconfigs/p/py-cpuinfo/py-cpuinfo-9.0.0-GCCcore-11.3.0.eb @@ -0,0 +1,39 @@ +easyblock = 'PythonPackage' + +name = 'py-cpuinfo' +version = '9.0.0' + +homepage = 'https://github.com/workhorsy/py-cpuinfo' +description = "py-cpuinfo gets CPU info with pure Python." + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/cpuinfo'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "cpuinfo", + "python -m cpuinfo", +] + +options = {'modulename': 'cpuinfo'} + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pyBigWig/pyBigWig-0.3.18-foss-2022a.eb b/easybuild/easyconfigs/p/pyBigWig/pyBigWig-0.3.18-foss-2022a.eb new file mode 100644 index 00000000000..52abcea4672 --- /dev/null +++ b/easybuild/easyconfigs/p/pyBigWig/pyBigWig-0.3.18-foss-2022a.eb @@ -0,0 +1,31 @@ +easyblock = 'PythonPackage' + +name = 'pyBigWig' +version = '0.3.18' + +github_account = 'deeptools' +homepage = 'https://github.com/%(github_account)s/%(name)s' +description = """A python extension, written in C, for quick access to bigBed + files and access to and creation of bigWig files.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['552564d8ce8720a8ae70ed5e5534617fb0cab306b666468d1c61b6d389b8a10c'] + +dependencies = [ + ('Python', '3.10.4'), + ('cURL', '7.83.0'), + ('NSS', '3.79'), # provides libfreebl3 + ('SciPy-bundle', '2022.05'), # optional, for numpy support +] + +use_pip = True +download_dep_fail = True + +options = {'modulename': name} + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/pyFAI/pyFAI-0.21.3-foss-2021b.eb b/easybuild/easyconfigs/p/pyFAI/pyFAI-0.21.3-foss-2021b.eb new file mode 100644 index 00000000000..a39091f0bc3 --- /dev/null +++ b/easybuild/easyconfigs/p/pyFAI/pyFAI-0.21.3-foss-2021b.eb @@ -0,0 +1,31 @@ +easyblock = 'PythonPackage' + +name = 'pyFAI' +version = '0.21.3' + +github_account = 'silx-kit' +homepage = "https://github.com/%(github_account)s/pyFAI" +description = """Python implementation of fast azimuthal integration.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('silx', '1.0.0'), +] + +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['3524dee3c5eaa9415c125b08f5a4e1ed9c08ea51d657a5c4a7a74fd0eedf7764'] + +options = {'modulename': 'pyFAI'} + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +modextravars = { + 'PYFAI_OPENCL': '0', +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/pyGenomeTracks/pyGenomeTracks-3.8-foss-2022a.eb b/easybuild/easyconfigs/p/pyGenomeTracks/pyGenomeTracks-3.8-foss-2022a.eb new file mode 100644 index 00000000000..d64d75e4db0 --- /dev/null +++ b/easybuild/easyconfigs/p/pyGenomeTracks/pyGenomeTracks-3.8-foss-2022a.eb @@ -0,0 +1,58 @@ +easyblock = 'PythonBundle' + +name = 'pyGenomeTracks' +version = '3.8' + +homepage = 'https://pygenometracks.readthedocs.io' +description = "pyGenomeTracks aims to produce high-quality genome browser tracks that are highly customizable." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('bx-python', '0.9.0'), + ('pybedtools', '0.9.0'), + ('pyBigWig', '0.3.18'), + ('pyfaidx', '0.7.1'), + ('Pysam', '0.19.1'), + ('tqdm', '4.64.0'), + ('PyTables', '3.8.0'), + ('h5py', '3.7.0'), + ('PyYAML', '6.0'), + ('cooler', '0.9.1'), + ('HiCMatrix', '17'), +] + +use_pip = True + +exts_list = [ + ('argcomplete', '2.0.0', { + 'checksums': ['6372ad78c89d662035101418ae253668445b391755cfe94ea52f1b9d22425b20'], + }), + ('argh', '0.27.2', { + 'checksums': ['00c9027f6f461bcf24afe599a281bbda5cbd5dee4b6705befbea293a4ca7d221'], + }), + ('gffutils', '0.11.1', { + 'checksums': ['ca7bf814d600b389bb2d5c403dd279755118cb1476c19c6f7aecb8c51a84263c'], + }), + ('pypairix', '0.3.7', { + 'checksums': ['c1b47c05f92b5be628923c60a27344503ddeba5d8f35a3752d646271d38e0525'], + }), + (name, version, { + 'checksums': ['d8c823aaee08d3069b66ca2a443adf4c0f0163a477273b518dddbdf351912386'], + 'preinstallopts': r"sed -i 's/\.\*//g' setup.py && ", + }), +] + +sanity_check_paths = { + 'files': ['bin/pyGenomeTracks'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["pyGenomeTracks --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/pybind11/pybind11-2.10.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/p/pybind11/pybind11-2.10.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..dc6dd0aead4 --- /dev/null +++ b/easybuild/easyconfigs/p/pybind11/pybind11-2.10.3-GCCcore-12.2.0.eb @@ -0,0 +1,23 @@ +name = 'pybind11' +version = '2.10.3' + +homepage = 'https://pybind11.readthedocs.io' +description = """pybind11 is a lightweight header-only library that exposes C++ types in Python and vice versa, + mainly to create Python bindings of existing C++ code.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/pybind/pybind11/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['5d8c4c5dda428d3a944ba3d2a5212cb988c2fae4670d58075a5a49075a6ca315'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('Eigen', '3.4.0'), +] +dependencies = [('Python', '3.10.8')] + +configopts = "-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python" + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/pybinding/pybinding-0.9.5-foss-2022a.eb b/easybuild/easyconfigs/p/pybinding/pybinding-0.9.5-foss-2022a.eb new file mode 100644 index 00000000000..bb8a4b217c2 --- /dev/null +++ b/easybuild/easyconfigs/p/pybinding/pybinding-0.9.5-foss-2022a.eb @@ -0,0 +1,39 @@ +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'PythonBundle' + +name = 'pybinding' +version = '0.9.5' + +homepage = 'https://github.com/dean0x7d/pybinding' +description = """Pybinding is a Python package for numerical tight-binding +calculations in solid state physics.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('CMake', '3.24.3'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('h5py', '3.7.0'), + ('matplotlib', '3.5.2'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['a3b0fd5c7bc6babdd265797698573a2ffe31edc5c4c6c4265262aa6f1005603d'] + }), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/pydot/pydot-1.4.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pydot/pydot-1.4.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..2f7e3d2bd9b --- /dev/null +++ b/easybuild/easyconfigs/p/pydot/pydot-1.4.2-GCCcore-11.3.0.eb @@ -0,0 +1,26 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'PythonPackage' + +name = 'pydot' +version = '1.4.2' + +homepage = 'https://github.com/pydot/pydot' +description = "Python interface to Graphviz's Dot language." + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['248081a39bcb56784deb018977e428605c1c758f10897a339fce1dd728ff007d'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), + ('Graphviz', '5.0.0'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/p/pyfaidx/pyfaidx-0.7.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pyfaidx/pyfaidx-0.7.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..6881ae5ea0c --- /dev/null +++ b/easybuild/easyconfigs/p/pyfaidx/pyfaidx-0.7.1-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'pyfaidx' +version = '0.7.1' + +homepage = 'https://pypi.python.org/pypi/pyfaidx' +description = "pyfaidx: efficient pythonic random access to fasta subsequences" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['3977632b7fd29049f8b11035d7e9dea0e2c5da9c235f982b4c3fae06ff1fa23f'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/faidx'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["faidx --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/pygraphviz/pygraphviz-1.10-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pygraphviz/pygraphviz-1.10-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..b87232bf398 --- /dev/null +++ b/easybuild/easyconfigs/p/pygraphviz/pygraphviz-1.10-GCCcore-11.3.0.eb @@ -0,0 +1,33 @@ +easyblock = 'PythonBundle' + +name = 'pygraphviz' +version = '1.10' + +homepage = 'https://pygraphviz.github.io/' +description = """PyGraphviz is a Python interface to the Graphviz graph layout and visualization package. +With PyGraphviz you can create, edit, read, write, and draw graphs using Python to access the Graphviz +graph data structure and layout algorithms.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('Graphviz', '5.0.0'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'sources': ['%(namelower)s-%(version)s.zip'], + 'checksums': ['457e093a888128903251a266a8cc16b4ba93f3f6334b3ebfed92c7471a74d867'], + }), +] + +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/p/pymca/pymca-5.7.6-foss-2021b.eb b/easybuild/easyconfigs/p/pymca/pymca-5.7.6-foss-2021b.eb new file mode 100644 index 00000000000..a0106dcb5ea --- /dev/null +++ b/easybuild/easyconfigs/p/pymca/pymca-5.7.6-foss-2021b.eb @@ -0,0 +1,39 @@ +easyblock = 'PythonBundle' + +name = 'pymca' +version = '5.7.6' + +github_account = 'vasole' +homepage = "https://github.com/%(github_account)s/pymca" +description = """The PyMca X-Ray Fluorescence Toolkit, including PyMca5 and fisx.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('h5py', '3.6.0'), + ('matplotlib', '3.4.3'), + ('PyQt5', '5.15.4'), + ('silx', '1.0.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_default_options = { + 'source_urls': [GITHUB_SOURCE], + 'sources': ['v%(version)s.tar.gz'], +} + +exts_list = [ + ('fisx', '1.2.0', { + 'checksums': ['868642045725552126d43331cdec7d7a6a85251d54011b4a0360fc90b02041e4'], + }), + (name, version, { + 'checksums': ['50f61b7cf940171e33f0c30e33a7c0808eae301ad851dcf57984722a33680882'], + 'modulename': 'PyMca5', + }), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/p/pyperf/pyperf-2.5.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pyperf/pyperf-2.5.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..733a5bef2fc --- /dev/null +++ b/easybuild/easyconfigs/p/pyperf/pyperf-2.5.0-GCCcore-11.3.0.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'pyperf' +version = '2.5.0' + +homepage = 'https://github.com/psf/pyperf' +description = "The Python pyperf module is a toolkit to write, run and analyze benchmarks" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['9fd9be5b57224e68b5a5b88f7126f15b6c8667573f62a0a39faf14d6fdd13909'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/pyperf'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["pyperf --help"] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pyslim/pyslim-1.0.1-foss-2021b.eb b/easybuild/easyconfigs/p/pyslim/pyslim-1.0.1-foss-2021b.eb new file mode 100644 index 00000000000..021accc9eba --- /dev/null +++ b/easybuild/easyconfigs/p/pyslim/pyslim-1.0.1-foss-2021b.eb @@ -0,0 +1,29 @@ +easyblock = 'PythonBundle' + +name = 'pyslim' +version = '1.0.1' + +homepage = 'https://tskit.dev/pyslim/docs/stable/introduction.html' +description = """A Python API for reading and modifying tskit tree +sequence files produced by SLiM, or modifying files produced by other +programs (e.g., msprime, fwdpy11, and tsinfer) for use in SLiM.""" + + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), # for numpy + ('msprime', '1.2.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'checksums': ['d65923658df9303962997f8911449245d33cf7f56aada8df4573ad301a9934c6'], + }), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/pytest-rerunfailures/pytest-rerunfailures-11.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pytest-rerunfailures/pytest-rerunfailures-11.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..1a77cf37d10 --- /dev/null +++ b/easybuild/easyconfigs/p/pytest-rerunfailures/pytest-rerunfailures-11.1-GCCcore-11.3.0.eb @@ -0,0 +1,21 @@ +easyblock = 'PythonPackage' + +name = 'pytest-rerunfailures' +version = '11.1' + +homepage = 'https://github.com/pytest-dev/pytest-rerunfailures' +description = """pytest plugin to re-run tests to eliminate flaky failures.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [('binutils', '2.38')] +dependencies = [('Python', '3.10.4')] + +use_pip = True +sanity_pip_check = True +download_dep_fail = False + +sources = [SOURCE_TAR_GZ] +checksums = ['bc6ad13614c976b04558c3a7bcc393a7e09686fb86b6ae73f827b78326c09f75'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pytest-shard/pytest-shard-0.1.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/p/pytest-shard/pytest-shard-0.1.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..11746d4cf6d --- /dev/null +++ b/easybuild/easyconfigs/p/pytest-shard/pytest-shard-0.1.2-GCCcore-11.3.0.eb @@ -0,0 +1,28 @@ +easyblock = 'PythonPackage' + +name = 'pytest-shard' +version = '0.1.2' + +homepage = 'https://github.com/AdamGleave/pytest-shard' +description = """pytest plugin to support parallelism across multiple machines. + +Shards tests based on a hash of their test name enabling easy parallelism across machines, +suitable for a wide variety of continuous integration services. +Tests are split at the finest level of granularity, individual test cases, +enabling parallelism even if all of your tests are in a single file +(or even single parameterized test method). +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [('binutils', '2.38')] +dependencies = [('Python', '3.10.4')] + +use_pip = True +sanity_pip_check = True +download_dep_fail = False + +sources = [SOURCE_TAR_GZ] +checksums = ['b86a967fbfd1c8e50295095ccda031b7e890862ee06531d5142844f4c1d1cd67'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/python-igraph/python-igraph-0.10.3-foss-2022a.eb b/easybuild/easyconfigs/p/python-igraph/python-igraph-0.10.3-foss-2022a.eb new file mode 100644 index 00000000000..469bb111d12 --- /dev/null +++ b/easybuild/easyconfigs/p/python-igraph/python-igraph-0.10.3-foss-2022a.eb @@ -0,0 +1,54 @@ +easyblock = 'PythonBundle' + +name = 'python-igraph' +version = '0.10.3' + +homepage = 'https://igraph.org/python' +description = """Python interface to the igraph high performance graph library, primarily aimed at complex network + research and analysis.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +builddependencies = [ + ('pkgconf', '1.8.0'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('igraph', '0.10.3'), + ('PyCairo', '1.21.0'), + ('Clang', '13.0.1'), +] + +use_pip = True + +exts_list = [ + ('texttable', '1.6.7', { + 'checksums': ['290348fb67f7746931bcdfd55ac7584ecd4e5b0846ab164333f0794b121760f2'], + }), + ('igraph', version, { + 'patches': ['python-igraph-0.9.0_fix-igraph-libs.patch'], + 'checksums': [ + 'b720cb88c4b9af4a968e8390355f666ba146d631298518cc4ffa1bd0e2c21eed', # igraph-0.10.3.tar.gz + # python-igraph-0.9.0_fix-igraph-libs.patch + '7af7a6e6a8b982ced7cdd939d82a98829512088744bebad34c714a3c4803f126', + ], + 'installopts': '--install-option="--use-pkg-config"', + 'modulename': 'igraph', + }), +] + +sanity_check_paths = { + 'files': ['bin/igraph'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +# cairo must be available for proper plotting support +sanity_check_commands = [ + "python -c 'from igraph.drawing.cairo.utils import find_cairo; cairo = find_cairo(); cairo.Context'", +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/python-louvain/python-louvain-0.16-foss-2022a.eb b/easybuild/easyconfigs/p/python-louvain/python-louvain-0.16-foss-2022a.eb new file mode 100644 index 00000000000..0be4ba83665 --- /dev/null +++ b/easybuild/easyconfigs/p/python-louvain/python-louvain-0.16-foss-2022a.eb @@ -0,0 +1,25 @@ +easyblock = 'PythonPackage' + +name = 'python-louvain' +version = '0.16' + +homepage = 'https://pypi.org/project/python-louvain' +description = "Louvain algorithm for community detection" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['b7ba2df5002fd28d3ee789a49532baad11fe648e4f2117cf0798e7520a1da56b'] + +dependencies = [ + ('Python', '3.10.4'), + ('networkx', '2.8.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'community'} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/p/python-parasail/python-parasail-1.3.3-foss-2022a.eb b/easybuild/easyconfigs/p/python-parasail/python-parasail-1.3.3-foss-2022a.eb new file mode 100755 index 00000000000..42d5f17c07c --- /dev/null +++ b/easybuild/easyconfigs/p/python-parasail/python-parasail-1.3.3-foss-2022a.eb @@ -0,0 +1,32 @@ +easyblock = 'PythonPackage' + +name = 'python-parasail' +version = '1.3.3' + +homepage = 'https://github.com/jeffdaily/parasail-python' +description = "Python Bindings for the Parasail C Library" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://pypi.python.org/packages/source/%(nameletter)s/parasail'] +sources = ['parasail-%(version)s.tar.gz'] +checksums = ['06f05066d9cf624c0b043f51a1e9d2964154e1edd0f9843e0838f32073e576f8'] + +builddependencies = [ + ('parasail', '2.6'), +] +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +# make sure setup.py finds the parasail library +preinstallopts = "ln -s $EBROOTPARASAIL/lib/libparasail.so parasail/libparasail.%s && " % SHLIB_EXT + +options = {'modulename': 'parasail'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/q/QCG-PilotJob/QCG-PilotJob-0.13.1-foss-2022a.eb b/easybuild/easyconfigs/q/QCG-PilotJob/QCG-PilotJob-0.13.1-foss-2022a.eb new file mode 100644 index 00000000000..db30f1ee63e --- /dev/null +++ b/easybuild/easyconfigs/q/QCG-PilotJob/QCG-PilotJob-0.13.1-foss-2022a.eb @@ -0,0 +1,62 @@ +easyblock = 'PythonBundle' + +name = 'QCG-PilotJob' +version = '0.13.1' + +homepage = 'https://qcg-pilotjob.readthedocs.org' +description = """A python service for easy execution of many tasks inside a single allocation.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('PyZMQ', '24.0.1'), + ('Kaleido', '0.2.1'), + ('plotly.py', '5.12.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('patsy', '0.5.2', { + 'checksums': ['5053de7804676aba62783dbb0f23a2b3d74e35e5bfa238b88b7cbf148a38b69d'], + }), + ('statsmodels', '0.13.0', { + 'checksums': ['f2efc02011b7240a9e851acd76ab81150a07d35c97021cb0517887539a328f8a'], + }), + ('plotly_express', '0.4.1', { + 'checksums': ['ff73a41ce02fb43d1d8e8fa131ef3e6589857349ca216b941b8f3f862bce0278'], + }), + ('prompt_toolkit', '3.0.21', { + 'checksums': ['27f13ff4e4850fe8f860b77414c7880f67c6158076a7b099062cc8570f1562e5'], + }), + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('qcg', '0.12.3', { + 'source_urls': ['https://github.com/vecma-project/QCG-PilotJob/archive/'], + 'source_tmpl': 'v%(version)s.tar.gz', + 'patches': ['QCG-PilotJob-0.12.3_rename_zmq.patch'], + 'checksums': [ + '9342d9fb3a13909e3fc24b9135c9c702dd03a50ee2858a8daced4aa654dce966', # v0.12.3.tar.gz + '51cba1bfe1dcd33180dffe65941acdfa70823d6cae4b81182fd16a7debf907cd', # QCG-PilotJob-0.12.3_rename_zmq.patch + ], + 'start_dir': 'components/core', + }), + ('qcg', '0.12.3', { + 'source_urls': ['https://github.com/vecma-project/QCG-PilotJob/archive/'], + 'source_tmpl': 'v%(version)s.tar.gz', + 'checksums': ['9342d9fb3a13909e3fc24b9135c9c702dd03a50ee2858a8daced4aa654dce966'], + 'start_dir': 'components/cmds', + }), + ('qcg', '0.12.3', { + 'source_urls': ['https://github.com/vecma-project/QCG-PilotJob/archive/'], + 'source_tmpl': 'v%(version)s.tar.gz', + 'checksums': ['9342d9fb3a13909e3fc24b9135c9c702dd03a50ee2858a8daced4aa654dce966'], + 'start_dir': 'components/executor_api', + }), +] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/q/QGIS/QGIS-3.28.1-foss-2021b.eb b/easybuild/easyconfigs/q/QGIS/QGIS-3.28.1-foss-2021b.eb old mode 100644 new mode 100755 index b17b0f8cc3d..f3d52a8e04b --- a/easybuild/easyconfigs/q/QGIS/QGIS-3.28.1-foss-2021b.eb +++ b/easybuild/easyconfigs/q/QGIS/QGIS-3.28.1-foss-2021b.eb @@ -37,6 +37,9 @@ dependencies = [ ('SQLite', '3.36'), ('libspatialite', '5.0.1'), ('libspatialindex', '1.9.3'), + ('PyYAML', '5.4.1'), + ('Cartopy', '0.20.3'), + ('psycopg2', '2.9.5'), ('GDAL', '3.3.2'), ('Qwt', '6.2.0'), ('expat', '2.4.1'), diff --git a/easybuild/easyconfigs/q/QIIME2/QIIME2-2022.11.eb b/easybuild/easyconfigs/q/QIIME2/QIIME2-2022.11.eb new file mode 100644 index 00000000000..d709d4458ce --- /dev/null +++ b/easybuild/easyconfigs/q/QIIME2/QIIME2-2022.11.eb @@ -0,0 +1,31 @@ +# EasyBuild recipy for QIIME2 +# Author: Caspar van Leeuwen +# SURFsara - The Netherlands + +easyblock = 'Conda' + +name = 'QIIME2' +version = '2022.11' + +homepage = 'http://qiime2.org/' +description = """QIIME is an open-source bioinformatics pipeline for performing microbiome analysis + from raw DNA sequencing data.""" + +source_urls = ['https://data.qiime2.org/distro/core/'] +sources = ['qiime2-%(version)s-py38-linux-conda.yml'] +checksums = ['79c250efd2d464b13702f8e210a921e9aa830dd33a0330966129121770a9188c'] + +toolchain = SYSTEM + +builddependencies = [('Miniconda3', '22.11.1-1')] + +environment_file = 'qiime2-%(version)s-py38-linux-conda.yml' + +sanity_check_commands = ['qiime info'] + +sanity_check_paths = { + 'files': ["bin/qiime"], + 'dirs': ["lib", "include"], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/q/QUAST/QUAST-5.2.0-foss-2022a.eb b/easybuild/easyconfigs/q/QUAST/QUAST-5.2.0-foss-2022a.eb new file mode 100644 index 00000000000..d3589c364cf --- /dev/null +++ b/easybuild/easyconfigs/q/QUAST/QUAST-5.2.0-foss-2022a.eb @@ -0,0 +1,51 @@ +easyblock = 'PythonBundle' + +name = 'QUAST' +version = '5.2.0' + +homepage = 'https://github.com/ablab/quast' +description = """QUAST evaluates genome assemblies by computing various metrics. +It works both with and without reference genomes. The tool accepts multiple +assemblies, thus is suitable for comparison.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +dependencies = [ + ('Python', '3.10.4'), + ('Perl', '5.34.1'), + ('matplotlib', '3.5.2'), + ('Java', '11', '', SYSTEM), + ('Boost', '1.79.0'), +] + +use_pip = True + +github_account = 'ablab' +exts_list = [ + (name, version, { + 'source_urls': [GITHUB_LOWER_SOURCE], + 'sources': ['%(namelower)s_%(version)s.tar.gz'], + 'checksums': ['db903a6e4dd81384687f1c38d47cbe0f51bdf7f6d5e5c0bd30c13796391f4f04'], + 'modulename': 'quast_libs', + }), +] + +postinstallcmds = [ + "cd %(installdir)s/bin && ln -s %(namelower)s.py %(namelower)s", + "cp -a %(builddir)s/QUAST/quast*%(version)s/test_data %(installdir)s/", +] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s', 'bin/%(namelower)s.py', 'bin/meta%(namelower)s.py'], + 'dirs': ['lib/python%(pyshortver)s/site-packages', 'test_data'], +} + +sanity_check_commands = [ + "quast -h", + "mkdir -p %(builddir)s && cp -a %(installdir)s/test_data %(builddir)s && cd %(builddir)s && quast.py --test", +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/q/Qhull/Qhull-2020.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/q/Qhull/Qhull-2020.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..08814cad379 --- /dev/null +++ b/easybuild/easyconfigs/q/Qhull/Qhull-2020.2-GCCcore-12.2.0.eb @@ -0,0 +1,40 @@ +easyblock = 'CMakeMake' + +name = 'Qhull' +version = '2020.2' + +homepage = 'http://www.qhull.org' + +description = """ + Qhull computes the convex hull, Delaunay triangulation, Voronoi diagram, + halfspace intersection about a point, furthest-site Delaunay triangulation, + and furthest-site Voronoi diagram. The source code runs in 2-d, 3-d, 4-d, and + higher dimensions. Qhull implements the Quickhull algorithm for computing the + convex hull. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['http://www.qhull.org/download/'] +sources = ['%(namelower)s-%(version_major)s-src-8.0.2.tgz'] +checksums = ['b5c2d7eb833278881b952c8a52d20179eab87766b00b865000469a45c1838b7e'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +sanity_check_paths = { + 'files': ['bin/qhull', 'lib/libqhull_r.%s' % SHLIB_EXT, + 'lib/pkgconfig/qhull_r.pc'], + 'dirs': [], +} + +modextrapaths = { + 'CPATH': ['qhull/include'], +} + +parallel = 1 + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2-GCCcore-11.2.0.eb b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2-GCCcore-11.2.0.eb index ab34684b136..598ac43800a 100644 --- a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2-GCCcore-11.2.0.eb +++ b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2-GCCcore-11.2.0.eb @@ -21,13 +21,19 @@ patches = [ 'Qt5-5.13.1_fix-qmake-libdir.patch', 'Qt5-5.14.1_fix-OF-Gentoo.patch', 'Qt5-5.15.2_fix-gcc11.patch', + 'Qt5-5.15.2b_fix-qtwebengine-abseil-cpp-glibc-2.34.patch', + 'Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch', ] checksums = [ - '3a530d1b243b5dec00bc54937455471aaa3e56849d2593edb8ded07228202240', # qt-everywhere-src-5.15.2.tar.xz - '6f46005f056bf9e6ff3e5d012a874d18ee03b33e685941f2979c970be91a9dbc', # Qt5-5.13.1_fix-avx2.patch - '511ca9c0599ceb1989f73d8ceea9199c041512d3a26ee8c5fd870ead2c10cb63', # Qt5-5.13.1_fix-qmake-libdir.patch - '0b9defb7ce75314d85bebe07e143db7f7de316fec64c17cbd13f7eec5d2d1afa', # Qt5-5.14.1_fix-OF-Gentoo.patch - '6606e2434aacaac49545be733bf012f1d489393bf8bd5573691c171ab8bc0976', # Qt5-5.15.2_fix-gcc11.patch + {'qt-everywhere-src-5.15.2.tar.xz': '3a530d1b243b5dec00bc54937455471aaa3e56849d2593edb8ded07228202240'}, + {'Qt5-5.13.1_fix-avx2.patch': '6f46005f056bf9e6ff3e5d012a874d18ee03b33e685941f2979c970be91a9dbc'}, + {'Qt5-5.13.1_fix-qmake-libdir.patch': '511ca9c0599ceb1989f73d8ceea9199c041512d3a26ee8c5fd870ead2c10cb63'}, + {'Qt5-5.14.1_fix-OF-Gentoo.patch': '0b9defb7ce75314d85bebe07e143db7f7de316fec64c17cbd13f7eec5d2d1afa'}, + {'Qt5-5.15.2_fix-gcc11.patch': '6606e2434aacaac49545be733bf012f1d489393bf8bd5573691c171ab8bc0976'}, + {'Qt5-5.15.2b_fix-qtwebengine-abseil-cpp-glibc-2.34.patch': + '1ae0f43ae8444041bc5b8b2dd89a257fedff1f9e7e6007b2c8fb336150e80597'}, + {'Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch': + '74590de2b9e32f2c88123cb096c4f5c3001b00710aad096a4d16444a8e9eb991'}, ] builddependencies = [ diff --git a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch new file mode 100644 index 00000000000..eccf15208e5 --- /dev/null +++ b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch @@ -0,0 +1,75 @@ +Fix "no matching function" error. +Patch taken from https://bugs.gentoo.org/811312 + +From 78b1bcff4d9b977313e9ea15068168e1b11f5ba1 Mon Sep 17 00:00:00 2001 +From: Martin Jansa +Date: Wed, 4 Aug 2021 19:08:03 +0200 +Subject: [PATCH] chromium: abseil-cpp: fix build with glibc-2.34 + +* backport a fix from upstream abseil-cpp: + https://github.com/abseil/abseil-cpp/commit/a9831f1cbf93fb18dd951453635f488037454ce9 + + to fix: + +[97/24505] CXX obj/third_party/abseil-cpp/absl/debugging/failure_signal_handler/failure_signal_handler.o +FAILED: obj/third_party/abseil-cpp/absl/debugging/failure_signal_handler/failure_signal_handler.o +/OE/build/luneos-honister/webos-ports/tmp-glibc/work/core2-64-webos-linux/qtwebengine/5.15.4+gitAUTOINC+dd7f7a9166_555f348ae8-r0/recipe-sysroot-native/usr/bin/x86_64-webos-linux/x86_64-webos-linux-g++ -m64 -march=core2 -mtune=core2 -msse3 -mfpmath=sse -Wdate-time --sysroot=/OE/build/luneos-honister/webos-ports/tmp-glibc/work/core2-64-webos-linux/qtwebengine/5.15.4+gitAUTOINC+dd7f7a9166_555f348ae8-r0/recipe-sysroot -MMD -MF obj/third_party/abseil-cpp/absl/debugging/failure_signal_handler/failure_signal_handler.o.d -DUSE_UDEV -DUSE_AURA=1 -DUSE_NSS_CERTS=1 -DUSE_OZONE=1 -DOFFICIAL_BUILD -DTOOLKIT_QT -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -D_LARGEFILE64_SOURCE -DNO_UNWIND_TABLES -DCR_SYSROOT_HASH=5f64b417e1018dcf8fcc81dc2714e0f264b9b911 -DNDEBUG -DNVALGRIND -DDYNAMIC_ANNOTATIONS_ENABLED=0 -DABSL_ALLOCATOR_NOTHROW=1 -Igen -I../../../../git/src/3rdparty/chromium -I../../../../git/src/3rdparty/chromium/third_party/abseil-cpp -fno-strict-aliasing --param=ssp-buffer-size=4 -fstack-protector -fno-unwind-tables -fno-asynchronous-unwind-tables -fPIC -pipe -pthread -m64 -O2 -fno-ident -fdata-sections -ffunction-sections -fno-omit-frame-pointer -g1 -fvisibility=hidden -Wno-unused-local-typedefs -Wno-maybe-uninitialized -Wno-deprecated-declarations -fno-delete-null-pointer-checks -Wno-comments -Wno-packed-not-aligned -Wno-dangling-else -Wno-missing-field-initializers -Wno-unused-parameter -std=gnu++14 -fno-exceptions -fno-rtti --sysroot=../../../../recipe-sysroot -fvisibility-inlines-hidden -Wno-narrowing -Wno-class-memaccess -Wno-attributes -Wno-class-memaccess -Wno-subobject-linkage -Wno-invalid-offsetof -Wno-return-type -Wno-deprecated-copy -c ../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc -o obj/third_party/abseil-cpp/absl/debugging/failure_signal_handler/failure_signal_handler.o +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc: In function 'bool absl::SetupAlternateStackOnce()': +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:138:32: error: no matching function for call to 'max(long int, int)' + 138 | size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:61, + from ../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:35: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:254:5: note: candidate: 'template constexpr const _Tp& std::max(const _Tp&, const _Tp&)' + 254 | max(const _Tp& __a, const _Tp& __b) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:254:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:138:32: note: deduced conflicting types for parameter 'const _Tp' ('long int' and 'int') + 138 | size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:61, + from ../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:35: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:300:5: note: candidate: 'template constexpr const _Tp& std::max(const _Tp&, const _Tp&, _Compare)' + 300 | max(const _Tp& __a, const _Tp& __b, _Compare __comp) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:300:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:138:32: note: deduced conflicting types for parameter 'const _Tp' ('long int' and 'int') + 138 | size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:62, + from ../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:35: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3461:5: note: candidate: 'template constexpr _Tp std::max(std::initializer_list<_Tp>)' + 3461 | max(initializer_list<_Tp> __l) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3461:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:138:32: note: mismatched types 'std::initializer_list<_Tp>' and 'long int' + 138 | size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:62, + from ../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:35: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3467:5: note: candidate: 'template constexpr _Tp std::max(std::initializer_list<_Tp>, _Compare)' + 3467 | max(initializer_list<_Tp> __l, _Compare __comp) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3467:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc:138:32: note: mismatched types 'std::initializer_list<_Tp>' and 'long int' + 138 | size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + | ~~~~~~~~^~~~~~~~~~~~~~~~~ + +Signed-off-by: Martin Jansa +--- + .../abseil-cpp/absl/debugging/failure_signal_handler.cc | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc b/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc +index 5d13bdbbbd1..150a43f2660 100644 +--- qtwebengine/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc ++++ qtwebengine/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc +@@ -135,7 +135,7 @@ static bool SetupAlternateStackOnce() { + #else + const size_t page_mask = sysconf(_SC_PAGESIZE) - 1; + #endif +- size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; ++ size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + #if defined(ABSL_HAVE_ADDRESS_SANITIZER) || \ + defined(ABSL_HAVE_MEMORY_SANITIZER) || defined(ABSL_HAVE_THREAD_SANITIZER) + // Account for sanitizer instrumentation requiring additional stack space. diff --git a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch new file mode 100644 index 00000000000..088e902bcf3 --- /dev/null +++ b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch @@ -0,0 +1,75 @@ +Fix "no matching function" error. +Patch taken from https://bugs.gentoo.org/811312 + +From a3bc792bdc116806a50e022d9102914c8daf6210 Mon Sep 17 00:00:00 2001 +From: Martin Jansa +Date: Wed, 4 Aug 2021 19:11:06 +0200 +Subject: [PATCH] chromium: breakpad: fix build with glibc-2.34 + +* fixes: +[218/24061] CXX obj/third_party/breakpad/client/exception_handler.o +FAILED: obj/third_party/breakpad/client/exception_handler.o +/OE/build/luneos-honister/webos-ports/tmp-glibc/work/core2-64-webos-linux/qtwebengine/5.15.4+gitAUTOINC+dd7f7a9166_555f348ae8-r0/recipe-sysroot-native/usr/bin/x86_64-webos-linux/x86_64-webos-linux-g++ -m64 -march=core2 -mtune=core2 -msse3 -mfpmath=sse -Wdate-time --sysroot=/OE/build/luneos-honister/webos-ports/tmp-glibc/work/core2-64-webos-linux/qtwebengine/5.15.4+gitAUTOINC+dd7f7a9166_555f348ae8-r0/recipe-sysroot -MMD -MF obj/third_party/breakpad/client/exception_handler.o.d -DUSE_UDEV -DUSE_AURA=1 -DUSE_NSS_CERTS=1 -DUSE_OZONE=1 -DOFFICIAL_BUILD -DTOOLKIT_QT -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -D_LARGEFILE64_SOURCE -DNO_UNWIND_TABLES -DCR_SYSROOT_HASH=5f64b417e1018dcf8fcc81dc2714e0f264b9b911 -DNDEBUG -DNVALGRIND -DDYNAMIC_ANNOTATIONS_ENABLED=0 -I../../../../git/src/3rdparty/chromium/third_party/breakpad -I../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src -I../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client -I../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/third_party/linux/include -Igen -I../../../../git/src/3rdparty/chromium -I../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src -fno-strict-aliasing --param=ssp-buffer-size=4 -fstack-protector -fno-unwind-tables -fno-asynchronous-unwind-tables -fPIC -pipe -pthread -m64 -O2 -fno-ident -fdata-sections -ffunction-sections -fno-omit-frame-pointer -g1 -fvisibility=hidden -Wno-unused-local-typedefs -Wno-maybe-uninitialized -Wno-deprecated-declarations -fno-delete-null-pointer-checks -Wno-comments -Wno-packed-not-aligned -Wno-dangling-else -Wno-missing-field-initializers -Wno-unused-parameter -std=gnu++14 -fno-exceptions -fno-rtti --sysroot=../../../../recipe-sysroot -fvisibility-inlines-hidden -Wno-narrowing -Wno-class-memaccess -Wno-attributes -Wno-class-memaccess -Wno-subobject-linkage -Wno-invalid-offsetof -Wno-return-type -Wno-deprecated-copy -c ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc -o obj/third_party/breakpad/client/exception_handler.o +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc: In function 'void google_breakpad::{anonymous}::InstallAlternateStackLocked()': +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:141:49: error: no matching function for call to 'max(int, long int)' + 141 | static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/char_traits.h:39, + from ../../../../recipe-sysroot/usr/include/c++/11.2.0/string:40, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.h:38, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:66: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:254:5: note: candidate: 'template constexpr const _Tp& std::max(const _Tp&, const _Tp&)' + 254 | max(const _Tp& __a, const _Tp& __b) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:254:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:141:49: note: deduced conflicting types for parameter 'const _Tp' ('int' and 'long int') + 141 | static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/char_traits.h:39, + from ../../../../recipe-sysroot/usr/include/c++/11.2.0/string:40, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.h:38, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:66: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:300:5: note: candidate: 'template constexpr const _Tp& std::max(const _Tp&, const _Tp&, _Compare)' + 300 | max(const _Tp& __a, const _Tp& __b, _Compare __comp) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algobase.h:300:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:141:49: note: deduced conflicting types for parameter 'const _Tp' ('int' and 'long int') + 141 | static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:62, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:85: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3461:5: note: candidate: 'template constexpr _Tp std::max(std::initializer_list<_Tp>)' + 3461 | max(initializer_list<_Tp> __l) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3461:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:141:49: note: mismatched types 'std::initializer_list<_Tp>' and 'int' + 141 | static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + | ~~~~~~~~^~~~~~~~~~~~~~~~~ +In file included from ../../../../recipe-sysroot/usr/include/c++/11.2.0/algorithm:62, + from ../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:85: +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3467:5: note: candidate: 'template constexpr _Tp std::max(std::initializer_list<_Tp>, _Compare)' + 3467 | max(initializer_list<_Tp> __l, _Compare __comp) + | ^~~ +../../../../recipe-sysroot/usr/include/c++/11.2.0/bits/stl_algo.h:3467:5: note: template argument deduction/substitution failed: +../../../../git/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc:141:49: note: mismatched types 'std::initializer_list<_Tp>' and 'int' + 141 | static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + | ~~~~~~~~^~~~~~~~~~~~~~~~~ + +Signed-off-by: Martin Jansa +--- + .../breakpad/src/client/linux/handler/exception_handler.cc | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc b/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc +index ca353c40997..2e43ba6fc04 100644 +--- qtwebengine/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc ++++ qtwebengine/src/3rdparty/chromium/third_party/breakpad/breakpad/src/client/linux/handler/exception_handler.cc +@@ -138,7 +138,7 @@ void InstallAlternateStackLocked() { + // SIGSTKSZ may be too small to prevent the signal handlers from overrunning + // the alternative stack. Ensure that the size of the alternative stack is + // large enough. +- static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); ++ static const unsigned kSigStackSize = std::max(16384, SIGSTKSZ); + + // Only set an alternative stack if there isn't already one, or if the current + // one is too small. diff --git a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2b_fix-qtwebengine-abseil-cpp-glibc-2.34.patch b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2b_fix-qtwebengine-abseil-cpp-glibc-2.34.patch new file mode 100644 index 00000000000..667f05b1468 --- /dev/null +++ b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.2b_fix-qtwebengine-abseil-cpp-glibc-2.34.patch @@ -0,0 +1,14 @@ +Backport of Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch to actually 5.15.2 +author: micketeer@gmail.com + +--- qtwebengine/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc 2023-03-05 12:13:50.013671083 +0000 ++++ qtwebengine/src/3rdparty/chromium/third_party/abseil-cpp/absl/debugging/failure_signal_handler.cc 2023-03-05 12:37:43.958183965 +0000 +@@ -135,7 +135,7 @@ + #else + const size_t page_mask = sysconf(_SC_PAGESIZE) - 1; + #endif +- size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; ++ size_t stack_size = (std::max(SIGSTKSZ, 65536) + page_mask) & ~page_mask; + #if defined(ADDRESS_SANITIZER) || defined(MEMORY_SANITIZER) || \ + defined(THREAD_SANITIZER) + // Account for sanitizer instrumentation requiring additional stack space. diff --git a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.5-GCCcore-11.3.0.eb index a9d014e9d75..e06fc4d90b9 100644 --- a/easybuild/easyconfigs/q/Qt5/Qt5-5.15.5-GCCcore-11.3.0.eb +++ b/easybuild/easyconfigs/q/Qt5/Qt5-5.15.5-GCCcore-11.3.0.eb @@ -20,14 +20,21 @@ patches = [ 'Qt5-5.13.1_fix-avx2.patch', 'Qt5-5.13.1_fix-qmake-libdir.patch', 'Qt5-5.14.1_fix-OF-Gentoo.patch', + 'Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch', + 'Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch', 'Qt5-5.15.5_fix-qtwebegine-HarfBuzz-3.x.patch', ] checksums = [ - '5a97827bdf9fd515f43bc7651defaf64fecb7a55e051c79b8f80510d0e990f06', # qt-everywhere-opensource-src-5.15.5.tar.xz - '6f46005f056bf9e6ff3e5d012a874d18ee03b33e685941f2979c970be91a9dbc', # Qt5-5.13.1_fix-avx2.patch - '511ca9c0599ceb1989f73d8ceea9199c041512d3a26ee8c5fd870ead2c10cb63', # Qt5-5.13.1_fix-qmake-libdir.patch - '0b9defb7ce75314d85bebe07e143db7f7de316fec64c17cbd13f7eec5d2d1afa', # Qt5-5.14.1_fix-OF-Gentoo.patch - '599cc94535dc276a5d97e002c81907c74ead9dc8d55f35567017fb7a491aaf01', # Qt5-5.15.5_fix-qtwebegine-HarfBuzz-3.x.patch + {'qt-everywhere-opensource-src-5.15.5.tar.xz': '5a97827bdf9fd515f43bc7651defaf64fecb7a55e051c79b8f80510d0e990f06'}, + {'Qt5-5.13.1_fix-avx2.patch': '6f46005f056bf9e6ff3e5d012a874d18ee03b33e685941f2979c970be91a9dbc'}, + {'Qt5-5.13.1_fix-qmake-libdir.patch': '511ca9c0599ceb1989f73d8ceea9199c041512d3a26ee8c5fd870ead2c10cb63'}, + {'Qt5-5.14.1_fix-OF-Gentoo.patch': '0b9defb7ce75314d85bebe07e143db7f7de316fec64c17cbd13f7eec5d2d1afa'}, + {'Qt5-5.15.2_fix-qtwebengine-abseil-cpp-glibc-2.34.patch': + 'f39506495b70cc0968fb7a5f4c9028b0f0a180c552906ff4e58e0bcae83cf187'}, + {'Qt5-5.15.2_fix-qtwebengine-breakpad-glibc-2.34.patch': + '74590de2b9e32f2c88123cb096c4f5c3001b00710aad096a4d16444a8e9eb991'}, + {'Qt5-5.15.5_fix-qtwebegine-HarfBuzz-3.x.patch': + '599cc94535dc276a5d97e002c81907c74ead9dc8d55f35567017fb7a491aaf01'}, ] builddependencies = [ diff --git a/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4-GCCcore-11.3.0.eb b/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..4323d480ca2 --- /dev/null +++ b/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4-GCCcore-11.3.0.eb @@ -0,0 +1,63 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'CMakeNinja' + +name = 'Qt5Webkit' +# Qt5 > 5.9 required at least version 5.212.0 +# At the time of writing the latest version was 5.212.0-alpha4 +version = '5.212.0-alpha4' + +homepage = 'https://github.com/qt/qtwebkit' +description = "Qt Port of WebKit. WebKit is an open source web browser engine." +docurls = ['https://github.com/qt/qtwebkit/blob/dev/README'] + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/qtwebkit/qtwebkit/releases/download/qtwebkit-%(version)s/'] +sources = ['qtwebkit-%(version)s.tar.xz'] +patches = [ + '%(name)s-%(version)s_bison3.7.patch', + '%(name)s-%(version)s_json.patch', +] +checksums = [ + '9ca126da9273664dd23a3ccd0c9bebceb7bb534bddd743db31caf6a5a6d4a9e6', # qtwebkit-5.212.0-alpha4.tar.xz + '34f37b53ee0bc31c63ce85ebd1ae95543a8ba28483e387b20efd50574bd813be', # Qt5Webkit-5.212.0-alpha4_bison3.7.patch + '68e2c47882e4749c85933f176c45a8f781fa8a2e92818c58b6af15f27dadb9f5', # Qt5Webkit-5.212.0-alpha4_json.patch +] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.23.1'), + ('pkgconf', '1.8.0'), + ('Bison', '3.8.2'), + ('flex', '2.6.4'), + ('gperf', '3.1'), + ('Ninja', '1.10.2'), + ('Python', '3.10.4'), + ('Ruby', '3.0.3'), +] + +dependencies = [ + ('Qt5', '5.15.5'), + ('zlib', '1.2.12'), + ('SQLite', '3.38.3'), + ('ICU', '71.1'), + ('libxslt', '1.1.34'), + ('libjpeg-turbo', '2.1.3'), +] + +configopts = "-G Ninja -DPORT=Qt -DCMAKE_BUILD_TYPE=Release -DUSE_LIBHYPHEN=OFF -DUSE_GSTREAMER=OFF " +# Starting from ICU 68 the TRUE/FALSE macros are not defined in standard header +# files, see https://unicode-org.github.io/icu/userguide/dev/codingguidelines.html +configopts += "-DCMAKE_CXX_FLAGS='-DU_DEFINE_FALSE_AND_TRUE=1' " + +sanity_check_paths = { + 'files': [ + 'lib64/libQt5WebKit.%s' % SHLIB_EXT, + 'lib64/libQt5WebKitWidgets.%s' % SHLIB_EXT, + ], + 'dirs': ['include/QtWebKit', 'include/QtWebKitWidgets'], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4_json.patch b/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4_json.patch new file mode 100644 index 00000000000..e2c189a2ee7 --- /dev/null +++ b/easybuild/easyconfigs/q/Qt5Webkit/Qt5Webkit-5.212.0-alpha4_json.patch @@ -0,0 +1,15 @@ +# The "encoding" is no more supported in python json library (utf-8 is default now?) +# author: Jiri Furst + +--- qtwebkit-5.212.0-alpha4/Source/JavaScriptCore/generate-bytecode-files.orig 2022-12-20 15:43:51.483563960 +0100 ++++ qtwebkit-5.212.0-alpha4/Source/JavaScriptCore/generate-bytecode-files 2022-12-20 15:43:23.979251951 +0100 +@@ -163,7 +163,8 @@ + initBytecodesFile = openOrExit(initASMFileName, "w") + + try: +- bytecodeSections = json.load(bytecodeFile, encoding = "utf-8") ++ #bytecodeSections = json.load(bytecodeFile, encoding = "utf-8") ++ bytecodeSections = json.load(bytecodeFile) + except: + print("Unexpected error parsing {0}: {1}".format(bytecodeJSONFile, sys.exc_info())) + diff --git a/easybuild/easyconfigs/q/QtPy/QtPy-2.3.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/q/QtPy/QtPy-2.3.0-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..79b8aeb2b47 --- /dev/null +++ b/easybuild/easyconfigs/q/QtPy/QtPy-2.3.0-GCCcore-11.3.0.eb @@ -0,0 +1,26 @@ +easyblock = 'PythonPackage' + +name = 'QtPy' +version = '2.3.0' + +homepage = "https://github.com/spyder-ide/qtpy" +description = """QtPy is a small abstraction layer that lets you write applications using a single API call to + either PyQt or PySide. It provides support for PyQt5, PyQt4, PySide2 and PySide.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['0603c9c83ccc035a4717a12908bf6bc6cb22509827ea2ec0e94c2da7c9ed57c5'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), + ('PyQt5', '5.15.5') +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb index 6c43b84bfc0..9257514652d 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb @@ -13,20 +13,22 @@ toolchainopts = {'usempi': True, 'openmp': True} source_urls = [ 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', - 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/', ] sources = [ { 'filename': 'q-e-qe-%(version)s.tar.gz', 'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_', }, - 'qe-gipaw-%(version)s.tar.gz', + { + 'filename': 'qe-gipaw-%(version)s.tar.gz', + 'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/'] + }, {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz', 'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']}, ] checksums = [ 'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz - '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz + '0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69', # qe-gipaw-7.1.tar.gz '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz ] diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb index b39513b3cd8..e9f90039005 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb @@ -13,20 +13,22 @@ toolchainopts = {'usempi': True, 'openmp': True} source_urls = [ 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', - 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/', ] sources = [ { 'filename': 'q-e-qe-%(version)s.tar.gz', 'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_', }, - 'qe-gipaw-%(version)s.tar.gz', + { + 'filename': 'qe-gipaw-%(version)s.tar.gz', + 'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/'] + }, {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz', 'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']}, ] checksums = [ 'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz - '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz + '0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69', # qe-gipaw-7.1.tar.gz '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz ] diff --git a/easybuild/easyconfigs/r/R-bundle-Bioconductor/R-bundle-Bioconductor-3.15-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/r/R-bundle-Bioconductor/R-bundle-Bioconductor-3.15-foss-2022a-R-4.2.1.eb index 70987c77acf..72d0887ac92 100644 --- a/easybuild/easyconfigs/r/R-bundle-Bioconductor/R-bundle-Bioconductor-3.15-foss-2022a-R-4.2.1.eb +++ b/easybuild/easyconfigs/r/R-bundle-Bioconductor/R-bundle-Bioconductor-3.15-foss-2022a-R-4.2.1.eb @@ -1128,6 +1128,84 @@ exts_list = [ ('zellkonverter', '1.6.5', { 'checksums': ['669a314d8ca5f62d29a5ab42d51647c4c2a23e9ae2542921933d48a9e394b767'], }), + ('DO.db', '2.9', { + 'checksums': ['762bcb9b5188274fd81d82f785cf2846a5acc61fad55e2ff8ec1502282c27881'], + }), + ('GOSemSim', '2.22.0', { + 'checksums': ['6d93c0bd9075bb3fb3b65d08906a657ddb8ee5d3ced337914b0f54d0fe2de1c2'], + }), + ('DOSE', '3.22.1', { + 'checksums': ['b19853ee01ef6016ec37b4efca6cce17b6bd8ef756eb45e2fb10e6d6a61190d5'], + }), + ('enrichplot', '1.16.2', { + 'checksums': ['5a5b5ad4dcf2ed5dc9f597bcde3f90a63229cc6af9c742a813ded83c225b0762'], + }), + ('clusterProfiler', '4.4.4', { + 'checksums': ['e5e23a5a1b9580f3801291affb2e547e2fd228e1190e9bce398a1b097c86b24c'], + }), + ('reactome.db', '1.81.0', { + 'checksums': ['8fc4436f8189ad979e5a90d76c674b1450991427d036a3bf51f059391598d965'], + }), + ('graphite', '1.42.0', { + 'checksums': ['cf00d3c9c7848d044bf1ea32e468badbf5dac24a3222e225d6fbb89ddfac855a'], + }), + ('ReactomePA', '1.40.0', { + 'checksums': ['458b3febb341700414ca04ea4a6f3005061c9db97622cfdfda6b75a74415a7b9'], + }), + ('flowClean', '1.34.1', { + 'checksums': ['d0e58ac89fd302761136cbcd5eb859351a61da2bd8967840bcd054ec16630f7f'], + }), + ('flowAI', '1.26.0', { + 'checksums': ['f4e35c824f68036cea5746236a026ad8e336c2595411d15d303d45fbc02526a5'], + }), + ('flowFP', '1.54.0', { + 'checksums': ['ba12d5bd4dc784997f30435314fe61f86b0c28d99c4458f7e8f9b76daa54b442'], + }), + ('simplifyEnrichment', '1.6.1', { + 'checksums': ['66fafb64d19c5fc4bb7aa6c6805130144f35fd508c2551024aec9f5c7b7b7461'], + }), + ('RPMG', '2.2-3', { + 'checksums': ['74d5bada6a51d280296cb36fae4938c16ba9ed2fa37f3bfb60cf7c541c5b22b6'], + }), + ('Rwave', '2.6-5', { + 'checksums': ['6c9ef75bb376f2e3f5c5dcd3b3fdca7d86797ce809da34f444632657189be2e4'], + }), + ('RSEIS', '4.1-4', { + 'checksums': ['76d5caf30cd3871fa80d27ea694023a4c303ffc099297aeeff03d22538dbff76'], + }), + ('splancs', '2.01-43', { + 'checksums': ['b351565e1f69f6c86a29d921d3a18d5896c4586e2ab8c73bb3df8e75630fc448'], + }), + ('MBA', '0.1-0', { + 'checksums': ['78039905c5b98be2bb79a5f292187a2aca21ef449daeefea58b0cac53a5283af'], + }), + ('GEOmap', '2.5-0', { + 'checksums': ['82e5608eda7330632bc67aa662b649e7b7b3ccdfda6a18a19d2e3379e0db1093'], + }), + ('RFOC', '3.4-6', { + 'checksums': ['0dfa237f4d04eb9a2718942b4d7ed9538fc5f89e3cbaa5a34a4fd1bc6fe54533'], + }), + ('flowDensity', '1.30.0', { + 'checksums': ['c321b395d6f1ae24d1428319401b225ae5e31fee5051127e43142d96f820103d'], + }), + ('flowPeaks', '1.42.0', { + 'checksums': ['ae98124c0574364bf8cd47be7704ad90b2b7d3dabbdd8df7744cbfaf81d665a8'], + }), + ('SamSPECTRAL', '1.50.0', { + 'checksums': ['b55de8cb2092d1b5c192ed0e4b47c421d888e5392165f28395241ca5884b8a5c'], + }), + ('ddPCRclust', '1.16.0', { + 'checksums': ['a457b78a2c254c69ed572d8dca01c66134d6ad2952f72097703110c1d663da5d'], + }), + ('feature', '1.2.15', { + 'checksums': ['de38292b7e800068a20824e2a9e7d5d4d0b465b7925db0d165346aa5030ff67b'], + }), + ('flowMerge', '2.44.0', { + 'checksums': ['ba143b5fff19207f323c1e7b7feaf56fa6e31700422d002521fe49e86bbc5e03'], + }), + ('SpatialExperiment', '1.6.1', { + 'checksums': ['31e516e14e827e4b9fe853bc136066863dd762053012631c569ec3c00c6cbab5'], + }), ] modextrapaths = {'R_LIBS_SITE': ''} diff --git a/easybuild/easyconfigs/r/R/R-4.1.0-foss-2021a.eb b/easybuild/easyconfigs/r/R/R-4.1.0-foss-2021a.eb index d7eb4353a4d..f42b0ee31a5 100644 --- a/easybuild/easyconfigs/r/R/R-4.1.0-foss-2021a.eb +++ b/easybuild/easyconfigs/r/R/R-4.1.0-foss-2021a.eb @@ -803,7 +803,8 @@ exts_list = [ }), ('spatial', '7.3-14', { 'checksums': [('52cc1982732f14544fae7dd9d028e2fc3b525ed695d211d6ed5055420e768a36', - '50e6daacbacff6c716485d20b15eb7fff7b8108dc5ea0ff508024beb4f0a8b9b')], + '50e6daacbacff6c716485d20b15eb7fff7b8108dc5ea0ff508024beb4f0a8b9b', + '0c42df479c1a202dfc678f223e924b1adde5822a9902a3d71fd5f2ff36c4b83b')], }), ('VGAM', '1.1-5', { 'checksums': ['30190b150f3e5478137d288a45f575b2654ad7c29254b0a1fe5c954ee010a1bb'], diff --git a/easybuild/easyconfigs/r/R/R-4.1.2-foss-2021b.eb b/easybuild/easyconfigs/r/R/R-4.1.2-foss-2021b.eb index 97750491d42..e439e147d49 100644 --- a/easybuild/easyconfigs/r/R/R-4.1.2-foss-2021b.eb +++ b/easybuild/easyconfigs/r/R/R-4.1.2-foss-2021b.eb @@ -846,7 +846,8 @@ exts_list = [ }), ('spatial', '7.3-14', { 'checksums': [('52cc1982732f14544fae7dd9d028e2fc3b525ed695d211d6ed5055420e768a36', - '50e6daacbacff6c716485d20b15eb7fff7b8108dc5ea0ff508024beb4f0a8b9b')], + '50e6daacbacff6c716485d20b15eb7fff7b8108dc5ea0ff508024beb4f0a8b9b', + '0c42df479c1a202dfc678f223e924b1adde5822a9902a3d71fd5f2ff36c4b83b')], }), ('VGAM', '1.1-5', { 'checksums': ['30190b150f3e5478137d288a45f575b2654ad7c29254b0a1fe5c954ee010a1bb'], @@ -3246,22 +3247,22 @@ exts_list = [ 'checksums': ['e0598c220ae90d1334e47c9958ccccf7defbe6ac530159bc69424923894f724a'], }), ('apcluster', '1.4.9', { - 'checksums': ['3aac75e3e640eb89c1337d6f2e72a85d226b9c9483e43e0c76f9d424e758cb72'] + 'checksums': ['3aac75e3e640eb89c1337d6f2e72a85d226b9c9483e43e0c76f9d424e758cb72'], }), ('DataCombine', '0.2.21', { - 'checksums': ['352b235612e2cf8234b3ab5f9aa6f7a394b006b98d24e315940ccc65c4218b47'] + 'checksums': ['352b235612e2cf8234b3ab5f9aa6f7a394b006b98d24e315940ccc65c4218b47'], }), ('docstring', '1.0.0', { - 'checksums': ['14528bc85bbb299fb8fe1a7116034f8df49ae0c26fb299376185b5d56176e5a7'] + 'checksums': ['14528bc85bbb299fb8fe1a7116034f8df49ae0c26fb299376185b5d56176e5a7'], }), ('gdalUtils', '2.0.3.2', { - 'checksums': ['4c6faabee2db8a87b7ea0f8e67e9fce3c5db7f4be353d7d86ea559507cbb2a4f'] + 'checksums': ['4c6faabee2db8a87b7ea0f8e67e9fce3c5db7f4be353d7d86ea559507cbb2a4f'], }), ('openair', '2.8-6', { - 'checksums': ['37ffd9d6c5f5cebcd95720c6599f25f2e6c4fd3f6134f6aec026cb671ea373c0'] + 'checksums': ['37ffd9d6c5f5cebcd95720c6599f25f2e6c4fd3f6134f6aec026cb671ea373c0'], }), ('pdp', '0.7.0', { - 'checksums': ['28d69eb63b92bdf8e974b3222e1e9565000d7f15a3bd90854a8e0446b0fa9a71'] + 'checksums': ['28d69eb63b92bdf8e974b3222e1e9565000d7f15a3bd90854a8e0446b0fa9a71'], }), ('date', '1.2-39', { 'checksums': ['b5b1935638b73373809c009f94b77f993cd301744488d9bdf71ef79c82099757'], diff --git a/easybuild/easyconfigs/r/R/R-4.2.1-foss-2022a.eb b/easybuild/easyconfigs/r/R/R-4.2.1-foss-2022a.eb index 3065e42243c..76fed434942 100644 --- a/easybuild/easyconfigs/r/R/R-4.2.1-foss-2022a.eb +++ b/easybuild/easyconfigs/r/R/R-4.2.1-foss-2022a.eb @@ -3394,6 +3394,78 @@ exts_list = [ ('tidytree', '0.4.1', { 'checksums': ['fbc4364d17e1b1c26ed06af0cdf36c88a5bc562fdbd4731ab179e30bba4009eb'], }), + ('ggvenn', '0.1.9', { + 'checksums': ['38779cfa4e01e07d4a42453cfb8b93d32d2acd6187676bae7d11b2168714a52e'], + }), + ('scatterpie', '0.1.8', { + 'checksums': ['a6ccc63a8be63fa113704cf5d4893c1ec1b75d3081ab971bd70e650e708872a0'], + }), + ('shadowtext', '0.1.2', { + 'checksums': ['253c4e737dbb302aa0729e5074e84cbfde2a73bfd7a0fd2c74b557cb728bae7d'], + }), + ('random', '0.2.6', { + 'checksums': ['2b59f9bce0c3ebf8215ab42dffaf9a1c7eea7468964063215a8d422af953b069'], + }), + ('R2WinBUGS', '2.1-21', { + 'checksums': ['fa86cb5140f5dfce29f9517b94d6d08c316ddcffa4aa3085945b84d34910134d'], + }), + ('aricode', '1.0.2', { + 'checksums': ['5f4e51f7063cfd4924a8925c902a3eb7517c743234a14560691cb84428b6b2f0'], + }), + ('DepthProc', '2.1.5', { + 'checksums': ['e6b0afd54bb20e25a6bf5402c771848db20e9c844f0fc990ecc3d1078b9eee44'], + }), + ('dbscan', '1.1-11', { + 'checksums': ['f0498e67e612629340a2758fbe747c4d9d4ca648f002230a03499cb73735e62f'], + }), + ('ggh4x', '0.2.2', { + 'checksums': ['2a0eda36b787bd3f49b5ae21e20b8104b615b21294b369f784d2bfe1579eba86'], + }), + ('ComplexUpset', '1.3.3', { + 'checksums': ['5b2f99b4a38648641c7d31fc57f201a93e5bc1b85442a0b9726f72c166d964ea'], + }), + ('proxyC', '0.3.3', { + 'checksums': ['3e25da94633da0b5c6cdac03f5b6d8205d078f60c5a09073e90a1b6f0930e302'], + }), + ('changepoint', '2.2.4', { + 'checksums': ['ac636fde7610137385dde1e3d8a22a2ff856a8d5c917c7ad1a5cc49f98b8649b'], + }), + ('geeM', '0.10.1', { + 'checksums': ['fe76a32981b55835095041e777d1cf2e9ce43edb8d9488db56279f7cb6f43fe5'], + }), + ('ggstance', '0.3.5', { + 'checksums': ['ed641857c49eb60f5baf2817fbd610caea62322a247f8b2c1aca3056eddee94b'], + }), + ('mosaicCore', '0.9.2.1', { + 'checksums': ['b7ce16f20fde1d8a5b1836110e5980fb274504ddae6b9c5c2f4198dc7d09dafa'], + }), + ('ggformula', '0.10.2', { + 'checksums': ['948b1c34a5c089cf86275d2b3e020e1a099278136e43175a50fb6063e54b6375'], + }), + ('kinship2', '1.9.6', { + 'checksums': ['0150bd5974c2a19885f6ff2e99f3c1f6361054a0910dcfc9dd26a8e0cd73bbf6'], + }), + ('MESS', '0.5.9', { + 'checksums': ['b57dff943a130830a24d87fe2e8f8b766cf18398c9c09e0a020d5dd183f9d72d'], + }), + ('smoof', '1.6.0.3', { + 'checksums': ['af8664b152876c545f6545528de6e05a289d0714103fac7afc52960a9a855fb1'], + }), + ('mlrMBO', '1.1.5.1', { + 'checksums': ['0cf26e5e9b180d15b932541cf081a552703a60edf762aafca9933c24ea91dc99'], + }), + ('emoa', '0.5-0.1', { + 'checksums': ['bff6c84274e9bdcbdb82d6edd90265844f7cd23f22abbf68d6b563ef48237966'], + }), + ('webutils', '1.1', { + 'checksums': ['33e2b408d2b9ca12e158e0007d4a55a3ace6838341ad944344de2ceb806e4699'], + }), + ('swagger', '3.33.1', { + 'checksums': ['528369b04c6142112e05ee8b950ca1c01b3e390a4515eacb0fa17db98bafafd1'], + }), + ('varhandle', '2.0.5', { + 'checksums': ['9b0ee653e0343e292547d2a7052e60a2e7d97d1d5528246862522e67346882d0'], + }), ] moduleclass = 'lang' diff --git a/easybuild/easyconfigs/r/R/R-4.2.2-foss-2022b.eb b/easybuild/easyconfigs/r/R/R-4.2.2-foss-2022b.eb new file mode 100644 index 00000000000..dd02af827b6 --- /dev/null +++ b/easybuild/easyconfigs/r/R/R-4.2.2-foss-2022b.eb @@ -0,0 +1,3542 @@ +name = 'R' +version = '4.2.2' + +homepage = 'https://www.r-project.org/' +description = """R is a free software environment for statistical computing + and graphics.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +source_urls = ['https://cloud.r-project.org/src/base/R-%(version_major)s'] +sources = [SOURCE_TAR_GZ] +checksums = ['0ff62b42ec51afa5713caee7c4fde7a0c45940ba39bef8c5c9487fef0c953df5'] + +builddependencies = [ + ('pkgconf', '1.9.3'), + ('Xvfb', '21.1.6'), + ('Autotools', '20220317'), +] +dependencies = [ + ('X11', '20221110'), + ('Mesa', '22.2.4'), + ('libGLU', '9.0.2'), + ('cairo', '1.17.4'), + ('libreadline', '8.2'), + ('ncurses', '6.3'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.7'), + ('zlib', '1.2.12'), + ('SQLite', '3.39.4'), + ('PCRE2', '10.40'), + ('libpng', '1.6.38'), # for plotting in R + ('libjpeg-turbo', '2.1.4'), # for plottting in R + ('LibTIFF', '4.4.0'), + ('Java', '11', '', SYSTEM), + ('Tk', '8.6.12'), # for tcltk + ('cURL', '7.86.0'), # for RCurl + ('libxml2', '2.10.3'), # for XML + ('GMP', '6.2.1'), # for igraph + ('NLopt', '2.7.1'), # for nloptr + ('FFTW', '3.3.10'), # for fftw + ('libsndfile', '1.2.0'), # for seewave + ('ICU', '72.1'), # for rJava & gdsfmt + ('HDF5', '1.14.0'), # for hdf5r + ('UDUNITS', '2.2.28'), # for units + ('GSL', '2.7'), # for RcppGSL + ('ImageMagick', '7.1.0-53'), # for animation + ('GLPK', '5.0'), # for Rglpk + ('nodejs', '18.12.1'), # for V8 (required by rstan) + ('GDAL', '3.6.2'), # for sf + ('MPFR', '4.2.0'), # for Rmpfr + ('libgit2', '1.5.0'), + ('OpenSSL', '1.1', '', SYSTEM), +] + +# Some R extensions (mclust, quantreg, waveslim for example) require the math library (-lm) to avoid undefined symbols. +# Adding it to FLIBS makes sure it is present when needed. +preconfigopts = 'export FLIBS="$FLIBS -lm" && ' + +configopts = "--with-pic --enable-threads --enable-R-shlib" +# some recommended packages may fail in a parallel build (e.g. Matrix), and +# we're installing them anyway below +configopts += " --with-recommended-packages=no" + +# specify that at least EasyBuild v3.5.0 is required, +# since we rely on the updated easyblock for R to configure correctly w.r.t. BLAS/LAPACK +easybuild_version = '3.5.0' + +exts_default_options = { + 'source_urls': [ + 'https://cran.r-project.org/src/contrib/Archive/%(name)s', # package archive + 'https://cran.r-project.org/src/contrib/', # current version of packages + 'https://cran.freestatistics.org/src/contrib', # mirror alternative for current packages + ], + 'source_tmpl': '%(name)s_%(version)s.tar.gz', +} + +# !! order of packages is important !! +# packages updated on 17th March 2023 +exts_list = [ + # include packages that are part of the base installation of R, + # both to make sure they are available (via sanity check), + # and to be able to pass the check for required dependencies when installing extensions in parallel + 'base', + 'compiler', + 'datasets', + 'graphics', + 'grDevices', + 'grid', + 'methods', + 'parallel', + 'splines', + 'stats', + 'stats4', + 'tcltk', + 'tools', + 'utils', + ('abind', '1.4-5', { + 'checksums': ['3a3ace5afbcb86e56889efcebf3bf5c3bb042a282ba7cc4412d450bb246a3f2c'], + }), + ('magic', '1.6-1', { + 'checksums': ['ca79ec7ae92b736cb128556c081abf547f49956c326e053a76579889cbcb7976'], + }), + ('Rcpp', '1.0.10', { + 'checksums': ['1e65e24a9981251ab5fc4f9fd65fe4eab4ba0255be3400a8c5abe20b62b5d546'], + }), + ('RcppProgress', '0.4.2', { + 'checksums': ['b1624b21b7aeb1dafb30f092b2a4bef4c3504efd2d6b00b2cdf55dc9df194b48'], + }), + ('lpSolve', '5.6.18', { + 'checksums': ['751e1926fcd81b852b6c0d5ea7ecd9311ef6fbdbce9143b7872fea79590de712'], + }), + ('linprog', '0.9-4', { + 'checksums': ['81a6aa2fdc075f12dc912794d0554f87705a8b872b99c89a90a69ee9ada864b4'], + }), + ('geometry', '0.4.7', { + 'checksums': ['96204205f51b4d63c2e7a7b00365def27d131f3c9ec66db56b510046e5d2013b'], + }), + ('bit', '4.0.5', { + 'checksums': ['f0f2536a8874b6a30b80baefbc68cb21f0ffbf51f3877bda8038c3f9f354bfbc'], + }), + ('digest', '0.6.31', { + 'checksums': ['5a284f490eaca6750f695f00a584cfca3f180ca1046ac1107202141149d431b9'], + }), + ('filehash', '2.4-5', { + 'checksums': ['3b1ee2794dd61e525ee44db16611c65957691d77bb26ae481eba988bb55da22c'], + }), + ('ff', '4.0.9', { + 'checksums': ['722053271987a0c9673c3ff9e7968bbab47979d529a2fe6bb1a3179408ee3c4f'], + }), + ('bnlearn', '4.8.1', { + 'checksums': ['623c1bf0b3a38ee2060908c3197b763339115246dd72fb063f9476c7a54cd3ac'], + }), + ('bootstrap', '2019.6', { + 'checksums': ['5252fdfeb944cf1fae35016d35f9333b1bd1fc8c6d4a14e33901160e21968694'], + }), + ('combinat', '0.0-8', { + 'checksums': ['1513cf6b6ed74865bfdd9f8ca58feae12b62f38965d1a32c6130bef810ca30c1'], + }), + ('deal', '1.2-42', { + 'checksums': ['a17f452a94fc3964c939c5b147ad6d4f326a0990493519d376d6700cf733a134'], + }), + ('fdrtool', '1.2.17', { + 'checksums': ['3452601adbead9be4820794e3af2666f710fdf9b801186df565b80b43629c5dd'], + }), + ('formatR', '1.14', { + 'checksums': ['4ebaab2c3f8527871655246b62abd060bc75dae1cec7f962ca4752b8080f474c'], + }), + ('gtools', '3.9.4', { + 'checksums': ['59cf8b194fe98b1cc05dbb4d686810a1068f59d8b402b731548a898ece85f111'], + }), + ('gdata', '2.18.0.1', { + 'checksums': ['5e2f3d5b9398d52a4c07a4d35f5f936450a44567c7db8d8f68b4cc6946e032d9'], + }), + ('GSA', '1.03.2', { + 'checksums': ['177d6059fc645d3d8883806d2dea1c5dfc68efdada9aadde8a96b6d57acf35b8'], + }), + ('xfun', '0.37', { + 'checksums': ['3b619ff0b2aea36a1d422d1f7ca2e5cef0102e1d127c94c87acf5e6e8358e1f9'], + }), + ('highr', '0.10', { + 'checksums': ['ec55bc1ff66390ed66806dc2a7b6c17dbfd089b3d73fe2e369017f8cb4bc347b'], + }), + ('infotheo', '1.2.0.1', { + 'checksums': ['c0fb8ec97ad3a49f231c4c993b5eee70c6a61c8c30dc4a46197867e4763a29d4'], + }), + ('lars', '1.3', { + 'checksums': ['c69e6a8da6a3344c0915dd1fd4c78fec5cdf50c62cf6297476e9bb7dc10b549d'], + }), + ('lazy', '1.2-18', { + 'checksums': ['99441bcae2dfbf450eee91f3ec969d416c225f671ac54459c50536916890f00a'], + }), + ('kernlab', '0.9-32', { + 'checksums': ['654ef34e343deb4d2c4c139a44e5397d6e38876088ce1c53c7deb087935d6fdc'], + }), + ('mime', '0.12', { + 'checksums': ['a9001051d6c1e556e881910b1816b42872a1ee41ab76d0040ce66a27135e3849'], + }), + ('commonmark', '1.8.1', { + 'checksums': ['96adcb093de3d2e48811af402da70e7222a313b97f1e979e0cbe84dd59bd5cbe'], + }), + ('markdown', '1.5', { + 'checksums': ['001503f95fa59b399c0fc9178b0a4f5ab745f38879d38985c6642e944c2e9816'], + }), + ('mlbench', '2.1-3', { + 'checksums': ['b1f92be633243185ab86e880a1e1ac5a4dd3c535d01ebd187a4872d0a8c6f194'], + }), + ('NLP', '0.2-1', { + 'checksums': ['05eaa453ad2757311c073fd30093c738b20a977c5089031eb454345a1d01f2b6'], + }), + ('mclust', '6.0.0', { + 'checksums': ['de7c306ecba1ef0f4e4a56c748ce08149417496b711beefb032d561a4c28122a'], + }), + ('RANN', '2.6.1', { + 'checksums': ['b299c3dfb7be17aa41e66eff5674fddd2992fb6dd3b10bc59ffbf0c401697182'], + }), + ('rmeta', '3.0', { + 'checksums': ['b9f9d405935cffcd7a5697ff13b033f9725de45f4dc7b059fd68a7536eb76b6e'], + }), + ('MASS', '7.3-58.3', { + 'checksums': ['42e5599582dca0d32bc9c709216ddc71df1761af23f11cfa25d582212a5c79ae'], + }), + 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}), + ('RSpectra', '0.16-1', { + 'checksums': ['cba5d3403d6a7d0e27abf6279fbfea6e0d0fe36b28c688bbadb8eafb3841329a'], + }), + ('SKAT', '2.2.5', { + 'checksums': ['1441fa46b6a78a060007442fb8cb8c87753bdc2b1ea2dc24ff951ac3fef651f4'], + }), + ('GillespieSSA', '0.6.2', { + 'checksums': ['f4233b4a44c7d4b9e3459b1efa9a8087a602ef93806b4d70eadbb537b67567c2'], + }), + ('startupmsg', '0.9.6', { + 'checksums': ['1d60ff13bb260630f797bde66a377a5d4cd65d78ae81a3936dc4374572ec786e'], + }), + ('distr', '2.9.1', { + 'checksums': ['82b790a90bd40025c7ff8ccc7da784fa967015fc015874f6b209088d0bd01a5f'], + }), + ('distrEx', '2.9.0', { + 'checksums': ['087d1847ad400141b5e0fd0858ef3e5c698b3018d7e2d33087be601a5740fb35'], + }), + ('minerva', '1.5.10', { + 'checksums': ['2f26353d8fcc989ac698c4e45bb683801b1a7bb60b14903d05a4d73c629c590f'], + }), + ('RcppTOML', '0.2.2', { + 'checksums': ['371391f9ca82221e76a424082ea9ebc5ea2c50f14e8408469b09d7dc3e6f63aa'], + }), + ('here', '1.0.1', { + 'checksums': ['08ed908033420d3d665c87248b3a14d1b6e2b37844bf736be620578c20ca346b'], + }), + ('reticulate', '1.28', { + 'checksums': ['58a299ed18faaa3ff14936752fcc2b86e64ae18fc9f36befdfd492ccb251516f'], + }), + ('umap', '0.2.10.0', { + 'checksums': ['8d4786929345e8980bb8be8bb4b6300a679bba03a5984eed59e5e00c626b6ea9'], + }), + ('KODAMA', '2.4', { + 'checksums': ['78f2ea3596f3697fc06a080947e82a54c5270ed90f86916b91902e5db6ec85e7'], + }), + ('locfdr', '1.1-8', { + 'checksums': ['42d6e12593ae6d541e6813a140b92591dabeb1df94432a515507fc2eee9a54b9'], + }), + ('ica', '1.0-3', { + 'checksums': ['474d3530b16b76a1bf1a1114d24092678ea7215fa57c6fdcee6333f1e768b865'], + }), + ('dtw', '1.23-1', { + 'checksums': ['6ed6a3b52be673ce2617b8d48723c7c488c95aab88fe2912d7e00507838e826d'], + }), + ('SDMTools', '1.1-221.2', { + 'checksums': ['f0dd8c5f98d2f2c012536fa56d8f7a58aaf0c11cbe3527e66d4ee3194f6a6cf7'], + }), + ('ggridges', '0.5.4', { + 'checksums': ['2bf71c2034804cec637e6748dc51d8cadad01d3ea4d14ace754327f082e8d851'], + }), + ('TFisher', '0.2.0', { + 'checksums': ['bd9b7484d6fba0165841596275b446f85ba446d40e92f3b9cb37381a3827e76f'], + }), + ('lsei', '1.3-0', { + 'checksums': ['6289058f652989ca8a5ad6fa324ce1762cc9e36c42559c00929b70f762066ab6'], + }), + ('npsurv', '0.5-0', { + 'checksums': ['bc87db76e7017e178c2832a684fcd49c42e20054644b21b586413d26c8821dc6'], + }), + ('fitdistrplus', '1.1-8', { + 'checksums': ['f3c72310f40773b3839a9506c3cb781d044e09b94f2f38d332bb24e5f9960f5a'], + }), + ('hdf5r', '1.3.8', { + 'installopts': '--configure-args="--with-hdf5=$EBROOTHDF5/bin/h5pcc"', + 'preinstallopts': "unset LIBS && ", + 'checksums': ['b53281e2cf57447965849748e972de2f7fe8df0cee3538ef5813c33c7ed2302b'], + }), + ('DTRreg', '1.7', { + 'checksums': ['f0fad2244d960cec8fc33d9a1078df359ceb0aadff980ce6149aa9f01c62223b'], + }), + ('pulsar', '0.3.10', { + 'checksums': ['d464979af605cc16ff629f7b85e09a5dc005c60fd30f098588fd834b6acfd407'], + }), + ('bayesm', '3.1-5', { + 'checksums': ['f223074ca41ede293b48350eac77a565e034f0f8cf3dd72d0e1d126cc58047a2'], + }), + ('gsl', '2.1-8', { + 'checksums': ['f33609bf485abd190e65ff5d0fdab438b759294c47b921d983d89d6f053a2d95'], + }), + ('energy', '1.7-11', { + 'checksums': ['c29f8fb000c979d2504f6f6d3a99c773004f77d58793e7e2a5766155272b6511'], + }), + ('compositions', '2.0-5', { + 'checksums': ['a1b84b23f3fa5d7793318a6b6ad44f50b9653efccfb753a5952ccb11d1662c5a'], + }), + ('clustree', '0.5.0', { + 'checksums': ['a87f65dc0489af77807ed27de67e905699f21f50bcfba6a84353b9a846a84ac1'], + }), + ('tweedie', '2.3.5', { + 'checksums': ['983c745fee5a780d46e8dd04c2eb1c10cb2e222d3679654f0d6934d3db7b1c3e'], + }), + ('RcppGSL', '0.3.13', { + 'checksums': ['fe5e73bc119c6424e1a40b6fea17417a7bba93e81dbe9b7cf86dde9b8e8d93e7'], + }), + ('mvabund', '4.2.1', { + 'checksums': ['ed6946c95609443584081100cd38624d2309f7f5d210fd4b8ec12ad25bd27a06'], + }), + ('fishMod', '0.29', { + 'checksums': ['5989e49ca6d6b2c5d514655e61f75b019528a8c975f0d6056143f17dc4277a5d'], + }), + ('alabama', '2022.4-1', { + 'checksums': ['a8c62859b39a8340ecf7bbf411fac303c059e4237d28ff7bba9ba3daaca1d36c'], + }), + ('gllvm', '1.4.1', { + 'checksums': ['36f50697e3f38e008f0db8c2980db6fc6a736985573952cc23769d55fbb321d1'], + }), + ('grpreg', '3.4.0', { + 'checksums': ['fd57d20baf63d2cc5821998bca5c3fdcbe46c933c9553caa492911b12654d6ad'], + }), + ('trust', '0.1-8', { + 'checksums': ['952e348b62aec35988b103fd152329662cb6a451538f184549252fbf49d7dcac'], + }), + ('lpSolveAPI', '5.5.2.0-17.9', { + 'checksums': ['7b52ecf3f1174f771fe24e62502be6d31acc3e48a12473e35ad0a89fc2517811'], + }), + ('ergm', '4.4.0', { + 'checksums': ['2db152cc7fdd71d6f0065603405f30bf5e206591da39b8f542178ec6d6126173'], + }), + ('networkLite', '1.0.5', { + 'checksums': ['aaab55d4f8f0b330fe7c1ecbab3c44746c52c2fda99c53c6b46042bb8775718b'], + }), + ('networkDynamic', '0.11.3', { + 'checksums': ['2c664fd0d85c0cdc099480d67a18e6afbb0cc1036963b6664a8a756874648e5b'], + }), + ('tergm', '4.1.1', { + 'checksums': ['51cd845ab0dacaba34fcb4b1f04e540eb7a6d0e7be001809625c0a5b1ca45d25'], + }), + ('ergm.count', '4.1.1', { + 'checksums': ['446893614ad8b41aa39c37c2bf45a167f575536bb6778b8ad1fbcddb7b934932'], + }), + ('tsna', '0.3.5', { + 'checksums': ['4ee2f773d573f0f4bd93131156fdccf01d7f1a3f725eff3e885021098c6bff65'], + }), + ('statnet', '2019.6', { + 'checksums': ['0903e1a81ed1b6289359cefd12da1424c92456d19e062c3f74197b69e536b29d'], + }), + ('aggregation', '1.0.1', { + 'checksums': ['86f88a02479ddc8506bafb154117ebc3b1a4a44fa308e0193c8c315109302f49'], + }), + ('ComICS', '1.0.4', { + 'checksums': ['0af7901215876f95f309d7da6e633c38e4d7faf04112dd6fd343bc15fc593a2f'], + }), + ('dtangle', '2.0.9', { + 'checksums': ['c375068c1877c2e8cdc5601cfd5a9c821645c3dff90ddef64817f788f372e179'], + }), + ('mcmc', '0.9-7', { + 'checksums': ['b7c4d3d5f9364c67a4a3cd49296a61c315ad9bd49324a22deccbacb314aa8260'], + }), + ('MCMCpack', '1.6-3', { + 'checksums': ['cb14ba20690b31fd813b05565484c866425f072a5ad99a5cbf1da63588958db3'], + }), + ('shinythemes', '1.2.0', { + 'checksums': ['37d68569ce838c7da9f0ea7e2b162ecf38fba2ae448a4888b6dd29c4bb5b2963'], + }), + ('csSAM', '1.2.4', { + 'checksums': ['3d6442ad8c41fa84633cbbc275cd67e88490a160927a5c55d29da55a36e148d7'], + }), + ('bridgedist', '0.1.2', { + 'checksums': ['7210c97fc864e78ea8502067359d642bbd95bf2df30d33da193fc5c004e45baf'], + }), + ('asnipe', '1.1.16', { + 'checksums': ['be50f9fdef0f4bf9676b9c3c2906d0431afc678af55cf48b1119f9fc0adac44f'], + }), + ('liquidSVM', '1.2.4', { + 'patches': ['liquidSVM-1.2.4-fix_ppc_and_aarch64_build.patch'], + # Don't add optimization flags by liquidSVM which may not be known e.g. on PPC + 'preinstallopts': 'LIQUIDSVM_TARGET="empty"', + 'checksums': [ + {'liquidSVM_1.2.4.tar.gz': '15a9c7f2930e2ed3f4c5bcd9b042884ea580d2b2e52e1c68041600c196046aba'}, + {'liquidSVM-1.2.4-fix_ppc_and_aarch64_build.patch': + '46b09e441c3b59af535f20d8db0dee7f1d6a7ddd511175d252115b53cb8b86f8'}, + ], + }), + ('oddsratio', '2.0.1', { + 'checksums': ['2097e7a8bf623379d55652de5dce4946d05163e85d30df50dc19055962bf60b5'], + }), + ('mltools', '0.3.5', { + 'checksums': ['7093ffceccdf5d4c3f045d8c8143deaa8ab79935cc6d5463973ffc7d3812bb10'], + }), + ('h2o', '3.40.0.1', { + 'checksums': ['15b69544c90e482c3c1064886742ca1c0df102db64a698a7ed4976993d83c1e0'], + }), + ('mlegp', '3.1.9', { + 'checksums': ['63296d17a162fdce0958b10f45cb7d5dab4b3ee29340528d33cedcae08a040b3'], + }), + ('itertools', '0.1-3', { + 'checksums': ['b69b0781318e175532ad2d4f2840553bade9637e04de215b581704b5635c45d3'], + }), + ('missForest', '1.5', { + 'checksums': ['417055a03b02ad8359cf1bdc8f89d49531a3a8ee2c98edf90c8a01432f44838d'], + }), + ('bartMachineJARs', '1.2.1', { + 'checksums': ['9f7a20acf4aec249e16f83d81f5ec796aa718deb1b8bc24393fc0421eb8ce1c0'], + }), + ('bartMachine', '1.3.3.1', { + 'checksums': ['c4b27af602b019b7d0d933a8efd30b45db11f423a54cc8e178e0285aee72c65f'], + }), + ('lqa', '1.0-3', { + 'checksums': ['3889675dc4c8cbafeefe118f4f20c3bd3789d4875bb725933571f9991a133990'], + }), + ('PresenceAbsence', '1.1.11', { + 'checksums': ['c63a6453783865b7c69c580a09a769e99390dd8b2e0f63e48fbfc86da3bee4b7'], + }), + ('GUTS', '1.2.3', { + 'checksums': ['40061ec1677def40b410b5ef90d01e0bcb0095abed1545513a33a01d4444adc2'], + }), + ('GenSA', '1.1.8', { + 'checksums': ['375e87541eb6b098584afccab361dc28ff09d03cf1d062ff970208e294eca216'], + }), + ('parsedate', '1.3.1', { + 'checksums': ['1fc31ab9813b61680abf4f4c2705b8f484d56d1d3ef256df84b342b628b6d1b1'], + }), + ('circular', '0.4-95', { + 'checksums': ['483d3e31e9c7afe59e6bcb98ad17c4f6333d19b6c70f948b168c9ee16e90bce2'], + }), + ('cobs', '1.3-5', { + 'checksums': ['7fae7da8f940975d544120c836e2d3b874f9b0cbab9631851ce986709f51c611'], + }), + ('resample', '0.6', { + 'checksums': ['1b958009b18c92a47971847c782af76952ea4e85d5f1e3e1e70fa35c67b95265'], + }), + ('MIIVsem', '0.5.8', { + 'checksums': ['a908f51e1598290d25864c358d57201bd50c1c40775d4d0405cbc8077bee61e1'], + }), + ('medflex', '0.6-7', { + 'checksums': ['d28107a4bbbb0ace1d571f0aa6884ee4c50d7731c04bceba207fd55a39b83b9c'], + }), + ('Rserve', '1.8-11', { + 'checksums': ['9dfb1d68493f8cee5d2e12a1bfa604404834e11809f4c908d65b9100a9af1b85'], + }), + ('spls', '2.2-3', { + 'checksums': ['bbd693da80487eef2939c37aba199f6d811ec289828c763d9416a05fa202ab2e'], + }), + ('Boruta', '8.0.0', { + 'checksums': ['38e75b1ebc8b2d1c54b3373a42529b819c7b4773fd4932f57bc9701d1e3e3dc7'], + }), + ('dr', '3.0.10', { + 'checksums': ['ce523c1bdb62a9dda30afc12b1dd96975cc34695c61913012236f3b80e24bf36'], + }), + ('CovSel', '1.2.1', { + 'checksums': ['b375d00cc567e125ff106b4357654f43bba3abcadeed2238b6dea4b7a68fda09'], + }), + ('tmle', '1.5.0.2', { + 'checksums': ['4772c352e8d3d9b5a0b7480c0e0962de4f5060fb7bf3fcb8ee4fa1cb10f93fd4'], + }), + ('ctmle', '0.1.2', { + 'checksums': ['e3fa0722cd87aa0e0b209c2dddf3fc44c6d09993f1e66a6c43285fe950948161'], + }), + ('BayesPen', '1.0', { + 'checksums': ['772df9ae12cd8a3da1d5b7d1f1629602c7693f0eb03945784df2809e2bb061b0'], + }), + ('inline', '0.3.19', { + 'checksums': ['0ee9309bb7dab0b97761ddd18381aa12bd7d54678ccd7bec00784e831f4c99d5'], + }), + ('BMA', '3.18.17', { + 'checksums': ['6d8c514fa179f8a48c2105b551a8a08e28ea4375d06150a4b8ab4ccda577daf5'], + }), + ('BCEE', '1.3.1', { + 'checksums': ['dfd896250cc6b8cc83fafaeea57da5bc9dc49ce7475da2ba54484c2efb7a477b'], + }), + ('bacr', '1.0.1', { + 'checksums': ['c847272e2c03fd08ed79b3b739f57fe881af77404b6fd087caa0c398c90ef993'], + }), + ('clue', '0.3-64', { + 'checksums': ['f45cb7a84c87ddca2b9f7c2ea9505016d002e6fda23322e6d57466c7a4de28af'], + }), + ('bdsmatrix', '1.3-6', { + 'checksums': ['f9c871d54378408902931792b3dbf8bda863d6aa67af6a0472a6ec1c420760bc'], + }), + ('fftwtools', '0.9-11', { + 'checksums': ['f1f0c9a9086c7b2f72c5fb0334717cc917213a004eaef8448eab4940c9852c7f'], + }), + ('imagerExtra', '1.3.2', { + 'checksums': 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['e034eb1531af54013143da3e15229e1d4c2260f8eb79c93846014db3bdefb724'], + }), + ('NCmisc', '1.2.0', { + 'checksums': ['26fcfbc79810f23a28389a5ce5519e6ddc2470c5e924ba8cf4dd19a1b0fd9f83'], + }), + ('reader', '1.0.6', { + 'checksums': ['905c7c5a1b035ac8213fc533fa26e511abfeea40bd22e3edfde42a49074e88f4'], + }), + ('gnumeric', '0.7-8', { + 'checksums': ['28b10c91d693b938ebca610933889095ca160b22e6ca750c46103dfd2b009447'], + }), + ('tcltk2', '1.2-11', { + 'checksums': ['ad183ae3b7190501504a0589e0b3be480f04267303e3384fef00987446a37dc5'], + }), + ('readODS', '1.8.0', { + 'checksums': ['11d4fc5c1b8685cae594b5a0d70ea782a93befa134514786254f8f6a77baafc9'], + }), + ('nortest', '1.0-4', { + 'checksums': ['a3850a048181d5d059c1e74903437569873b430c915b709808237d71fee5209f'], + }), + ('EnvStats', '2.7.0', { + 'checksums': ['09a6f0d5b60856c7298371e4a8a085a1db7abf0e71ccb9a2dc9ca24248fb5d81'], + }), + ('outliers', '0.15', { + 'checksums': ['cc31d7f2faefd2c3a27f8ce78c7e67d3b321dcd6690292fad2468125e5e635fb'], + }), + ('elementR', '1.3.7', { + 'checksums': ['4275f88f372a2efe96ccd0afc20f4f12be92f28c7db35c68b80bb0ffb2c2ab07'], + }), + ('gWidgets2', '1.0-9', { + 'checksums': ['d4d9ef7b2788efeb8209aa8dd610af4cd86286392fbdf9ea70bcfeafda95d4c5'], + }), + ('gWidgets2tcltk', '1.0-8', { + # need to run installation via xvfb-run to avoid problems on headless systems: + # no DISPLAY variable so Tk is not available + # [tcl] invalid command name "font" + 'preinstallopts': "xvfb-run ", + # skip 'import' check with library(gWidgets2tcltk), since it also fails on headless systems... + 'modulename': False, + 'checksums': ['10399cc636eeeb5484c3379970c37c56df10d979bf866a35b66d0c75b7222c0a'], + }), + ('mgsub', '1.7.3', { + 'checksums': ['c9ae2560fe2690bedc5248af3fc89e7ef2bc6c147d46ced28f9824584c3791d5'], + }), + ('ie2misc', '0.9.0', { + 'checksums': ['7de6e8ddf05d3a8d105ddfa69732e94a1045180f8c86cbb0659c67e7e1a45c31'], + }), + ('assertive.base', '0.0-9', { + 'checksums': ['4bf0910b0eaa507e0e11c3c43c316b524500c548d307eb045d6f89047e6ba01e'], + }), + ('assertive.properties', '0.0-5', { + 'checksums': ['b68954f53082561f0242682611bf3373e0bf30d8ac2256d82474edc5f992f4dd'], + }), + ('assertive.types', '0.0-3', { + 'checksums': ['ab6db2eb926e7bc885f2043fab679330aa336d07755375282d89bf9f9d0cb87f'], + }), + ('assertive.numbers', '0.0-2', { + 'checksums': ['bae18c0b9e5b960a20636e127eb738ecd8a266e5fc29d8bc5ca712498cd68349'], + }), + ('assertive.strings', '0.0-3', { + 'checksums': ['d541d608a01640347d661cc9a67af8202904142031a20caa270f1c83d0ccd258'], + }), + ('assertive.datetimes', '0.0-3', { + 'checksums': ['014e2162f5a8d95138ed8330f7477e71c908a29341697c09a1b7198b7e012d94'], + }), + ('assertive.files', '0.0-2', { + 'checksums': ['be6adda6f18a0427449249e44c2deff4444a123244b16fe82c92f15d24faee0a'], + }), + ('assertive.sets', '0.0-3', { + 'checksums': ['876975a16ed911ea1ad12da284111c6eada6abfc0118585033abc0edb5801bb3'], + }), + ('assertive.matrices', '0.0-2', { + 'checksums': ['3462a7a7e11d7cc24180330d48cc3067cf92eab1699b3e4813deec66d99f5e9b'], + }), + ('assertive.models', '0.0-2', { + 'checksums': ['b9a6d8786f352d53371dbe8c5f2f2a62a7866e30313f268e69626d5c3691c42e'], + }), + ('assertive.data', '0.0-3', { + 'checksums': ['5a00fb48ad870d9b3c872ce3d6aa20a7948687a980f49fe945b455339e789b01'], + }), + ('assertive.data.uk', '0.0-2', { + 'checksums': ['ab48dab6977e8f43d6fffb33228d158865f68dde7026d123c693d77339dcf2bb'], + }), + ('assertive.data.us', '0.0-2', { + 'checksums': ['180e64dfe6339d25dd27d7fe9e77619ef697ef6e5bb6a3cf4fb732a681bdfaad'], + }), + ('assertive.reflection', '0.0-5', { + 'checksums': ['c2ca9b27cdddb9b9876351afd2ebfaf0fbe72c636cd12aa2af5d64e33fbf34bd'], + }), + ('assertive.code', '0.0-3', { + 'checksums': ['ef80e8d1d683d776a7618e78ddccffca7f72ab4a0fcead90c670bb8f8cb90be2'], + }), + ('assertive', '0.3-6', { + 'checksums': ['c403169e83c433b65e911f7fd640b378e2a4a4765a36063584b8458168a4ea0a'], + }), + ('rdrop2', '0.8.2.1', { + 'checksums': ['b9add765fe8e7c966f0d36eef939a9e38f253958bd2a3c656b890cbb0366300b'], + }), + ('Exact', '3.2', { + 'checksums': ['53b4e20cbb57615970c572fc4e7a780a510bde8b5deadec3880095f6e17a6328'], + }), + ('lmom', '2.9', { + 'checksums': ['363e62751a73e0870fd0206206f1743a884a23aeac9b31b9afc71c0a1b51bb90'], + }), + ('gld', '2.6.6', { + 'checksums': ['ea23e9781207b5d47ed04e4d5758d9652cab5d1eedcf9fbc9c2ee4d3babffdc4'], + }), + ('DescTools', '0.99.48', { + 'checksums': ['dbe058c0ae9ad15ed07cab4baf690f315ec73e5274ddcc6dae9f33b49f4eb62b'], + }), + ('orthopolynom', '1.0-6.1', { + 'checksums': ['ec4a6ed266532f2f6d37a4ca6bd1b74c1df28a8c2caeab60e5d6af15bdbfe2c5'], + }), + ('gaussquad', '1.0-3', { + 'checksums': ['a3337ce52bc53435cb4565a38bf48b72b384be397d2e86bb66f62973004dc810'], + }), + ('nlsem', '0.8', { + 'checksums': ['495a5d07aa5f59efdcd43acf429ae842453abd6c0720a80e2102d663fa997c60'], + }), + ('tableone', '0.13.2', { + 'checksums': ['b1cf15579abd4240e24435d2d9aad255c839d2a0293e28cb2eef0c808c4727af'], + }), + ('jstable', '1.0.7', { + 'checksums': ['a8f66172973dc75d1d751d7015e0f028c441263f6649909bd25fa944be0042c3'], + }), + ('RCAL', '2.0', { + 'checksums': ['10f5f938a8322d8737159e1e49ce9d12419a5130699b8a19c6ca53d6508da8cc'], + }), + ('stargazer', '5.2.3', { + 'checksums': ['208e9b48a11cf56ce142731c204f3d2bcb5b68719f84309a36362cd925414265'], + }), + ('sensemakr', '0.1.4', { + 'checksums': ['6a1354f05392fa9343b90f69a54022c995651fb3c3d05cb08fa088ef52258caf'], + }), + ('CompQuadForm', '1.4.3', { + 'checksums': ['042fc56c800dd8f5f47a017e2efa832caf74f0602824abf7099898d9708660c4'], + }), + ('nonnest2', '0.5-5', { + 'checksums': ['027f510e322122fc75c936251a95ddd392f96047ac86e0fae6cf8f883ac7aab5'], + }), + ('blavaan', '0.4-7', { + 'checksums': ['43577264a1faff3cf98fce2c03b729816b40a82d36846458b8026b62da3008c3'], + }), + ('mathjaxr', '1.6-0', { + 'checksums': ['ecc47607111b788d84789459af7f4f9102719f98640b7a23bd5a4eb1a6d3c179'], + }), + ('metadat', '1.2-0', { + 'checksums': ['f0cce5e30c3d256eaf5a41e4f52ffc7108e195016a4b99409e0ab4c2ef58f5b8'], + }), + ('metafor', '3.8-1', { + 'checksums': ['d694577f954144d8a5eeab6521fe1c87e68ddf9ecfd7ccc915d01533371b0514'], + }), + ('RNifti', '1.4.5', { + 'checksums': ['a277a849cdfeba3a104fd4ac2764c655d5cf8a71d8e64fa212d359fe60934628'], + }), + ('oro.nifti', '0.11.4', { + 'checksums': ['efe4f5d2c2e37ff6c3e9250f54ef775e4d452c1334f781f22f219ed53148b606'], + }), + ('fmri', '1.9.11', { + 'checksums': ['e5eb14829fd2750eff65641caab7e8229b4d98650a61b48cedd436ab2411931e'], + }), + ('linkcomm', '1.0-14', { + 'checksums': ['36f1557c65d862fc87635eedfad77f18a5deb66da00895e50e2d5eac0f23b597'], + }), + ('rnetcarto', '0.2.6', { + 'checksums': ['4f28ae62748654cb6f90e1ffa17b05bb8b89eb6a20262d9c5d39cb862f71dc91'], + }), + ('DEoptim', '2.2-8', { + 'checksums': ['631eabdcf26ec25a759651f699db1971beca3ae193c7fbd1c63a78248fdbf54c'], + }), + ('optextras', '2019-12.4', { + 'checksums': ['59006383860826be502ea8757e39ed94338f04d246c4fc398a088e004d8b13eb'], + }), + ('setRNG', '2022.4-1', { + 'checksums': ['61c06e6bd6b43c295472c6990266fe87ca41e57db04d3460e756a35ef24e0824'], + }), + ('Rvmmin', '2018-4.17.1', { + 'checksums': ['55000ac4ff57d42f172c46c7d6b0a603da3b65866d6440d6b32bac4d2b81814e'], + }), + ('Rcgmin', '2022-4.30', { + 'checksums': ['2684b8e7fb970da2afbc00e482031cf4447416249d04c4c1740400ad112fb911'], + }), + ('optimr', '2019-12.16', { + 'checksums': ['73b1ed560ffd74599517e8baa4c5b293aa062e9c8d50219a3a24b63e72fa7c00'], + }), + ('DMCfun', '2.0.2', { + 'checksums': ['430cbc18f17db11a7941e6a8274a0eefbb8a6b0bdac8800970530d60d5881fde'], + }), + ('miceadds', '3.16-18', { + 'checksums': ['dbc56cd2b20aaaaa69ea28c15cfd61d48d072fe9c0dc8e392c81a569e280cf75'], + }), + ('visdat', '0.6.0', { + 'checksums': ['104acdbb9d41167b861ab24de0e1e1e14f61c1b476bac112fcbc6e47c157e598'], + }), + ('UpSetR', '1.4.0', { + 'checksums': ['351e5fee64204cf77fd378cf2a2c0456cc19d4d98a2fd5f3dac74b69a505f100'], + }), + ('norm', '1.0-10.0', { + 'checksums': ['4384791af74c1008238f036abe0dda4b4048b9700cc4acd7b45025598fd20cc7'], + }), + ('naniar', '1.0.0', { + 'checksums': ['c2eda97de603e2daf4c1c5d12f9c9a65635910833a3c669e08e344e90d9394f4'], + }), + ('stringdist', '0.9.10', { + 'checksums': ['6fd42e0b7ff25843ca7f45acf9a183facfe14a6cde2dc7a97ef7126ab0f06ce8'], + }), + ('image.binarization', '0.1.3', { + 'checksums': ['ecc844bdd9bf15b88ce1e1afc8321c177bdc8ec32618c22102b1e8b02b36e00e'], + }), + ('lassosum', '0.4.5', { + 'source_urls': ['https://github.com/tshmak/%(name)s/releases/download/v%(version)s/'], + 'sources': ['%(name)s_%(version)s.tar.gz'], + 'checksums': ['18c0d0b5022bcf81a9bf1b3b6647da3e080f221828b473ea2a45a9bf98474fbc'], + }), + ('lslx', '0.6.11', { + 'checksums': ['373cfb1e79174b568dac254fab02d99bf79b830218bf18f0cc592af6fef853d6'], + }), + ('truncnorm', '1.0-8', { + 'checksums': ['49564e8d87063cf9610201fbc833859ed01935cc0581b9e21c42a0d21a47c87e'], + }), + ('Rsolnp', '1.16', { + 'checksums': ['3142776062beb8e2b45cdbc4fe6e5446b6d33505253d79f2890fe4178d9cf670'], + }), + ('regsem', '1.9.3', { + 'checksums': ['5c8f37264b62ee3cbe61801e65d32dc143ea5365ce260f6b57b6145a5bfdf16e'], + }), + ('semPLS', '1.0-10', { + 'checksums': ['cb587ccfdaf970f426dc7146035c7e010b1c51c17bf4fc089fd796eda58db460'], + }), + ('GxEScanR', '2.0.2', { + 'checksums': ['6d42fd15d83dd1491405b282d26fa472f9f9902a9dc68836d6a48b459ada6a4c'], + }), + ('admisc', '0.31', { + 'checksums': ['db385081c93f9d21adf4b8a8710ae0125a8dd01a87530b5051a3299997e0f4ea'], + }), + ('polycor', '0.8-1', { + 'checksums': ['f05f53e0b5c992de0e5b4c6b2e998148cf83310358821e1bba180d81face0509'], + }), + ('multipol', '1.0-7', { + 'checksums': ['0abe3c894c0d8e928a920e73708a397133386a0d73a1e7952c4075afe67879e6'], + }), + ('symmoments', '1.2.1', { + 'checksums': ['9a6be1f8fe44f6ab5a1790e870fd8b18de1686a48a14a9fca2d035bfb5458672'], + }), + ('rngWELL', '0.10-9', { + 'checksums': ['9969cc10be6d18155d2b2de93381c52e7f720c2b1b3f2554fa8bfa84ceb7cacb'], + }), + ('randtoolbox', '2.0.4', { + 'checksums': ['94da14953e4ffc7981d7a9398622082c4eda3bd9d912d1437b527d949da39e4b'], + }), + ('TruncatedNormal', '2.2.2', { + 'checksums': ['aef567e8962a64d1afbdfd98ab8f385f32966c3c42acb54ee20f02dceab18e15'], + }), + ('cSEM', '0.5.0', { + 'checksums': ['25ae115520aab7d916da9ded1f87b8519c4e15101c4adef2284c51eb03d81728'], + }), + ('cubelyr', '1.0.2', { + 'checksums': ['18b10f1fe561305a1e115a438460264b88b301b3e8c086b931500a798be39b94'], + }), + ('furrr', '0.3.1', { + 'checksums': ['0d91735e2e9be759b1ab148d115c2c7429b79740514778828e5dab631dc0e48b'], + }), + ('broom.mixed', '0.2.9.4', { + 'checksums': ['7631cd29316a32050b9e72057754e053d7f9064a75900bb7e69b29ebca6c60b2'], + }), + ('DiceKriging', '1.6.0', { + 'checksums': ['ab5d1332809f2bb16d156ed234b102eb9fbd6de792e4291f9f6ea4652215cb49'], + }), + ('grf', '2.2.1', { + 'checksums': 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['3e25da94633da0b5c6cdac03f5b6d8205d078f60c5a09073e90a1b6f0930e302'], + }), + ('changepoint', '2.2.4', { + 'checksums': ['ac636fde7610137385dde1e3d8a22a2ff856a8d5c917c7ad1a5cc49f98b8649b'], + }), + ('geeM', '0.10.1', { + 'checksums': ['fe76a32981b55835095041e777d1cf2e9ce43edb8d9488db56279f7cb6f43fe5'], + }), + ('ggstance', '0.3.6', { + 'checksums': ['cd9ad4fb83c583009ee45371c7d02d32b33d06238d3f0162b3ba9851e27a6372'], + }), + ('mosaicCore', '0.9.2.1', { + 'checksums': ['b7ce16f20fde1d8a5b1836110e5980fb274504ddae6b9c5c2f4198dc7d09dafa'], + }), + ('ggformula', '0.10.2', { + 'checksums': ['948b1c34a5c089cf86275d2b3e020e1a099278136e43175a50fb6063e54b6375'], + }), + ('kinship2', '1.9.6', { + 'checksums': ['0150bd5974c2a19885f6ff2e99f3c1f6361054a0910dcfc9dd26a8e0cd73bbf6'], + }), + ('MESS', '0.5.9', { + 'checksums': ['b57dff943a130830a24d87fe2e8f8b766cf18398c9c09e0a020d5dd183f9d72d'], + }), + ('smoof', '1.6.0.3', { + 'checksums': ['af8664b152876c545f6545528de6e05a289d0714103fac7afc52960a9a855fb1'], + }), + ('mlrMBO', '1.1.5.1', { + 'checksums': ['0cf26e5e9b180d15b932541cf081a552703a60edf762aafca9933c24ea91dc99'], + }), + ('emoa', '0.5-0.1', { + 'checksums': ['bff6c84274e9bdcbdb82d6edd90265844f7cd23f22abbf68d6b563ef48237966'], + }), + ('webutils', '1.1', { + 'checksums': ['33e2b408d2b9ca12e158e0007d4a55a3ace6838341ad944344de2ceb806e4699'], + }), + ('swagger', '3.33.1', { + 'checksums': ['528369b04c6142112e05ee8b950ca1c01b3e390a4515eacb0fa17db98bafafd1'], + }), + ('varhandle', '2.0.5', { + 'checksums': ['9b0ee653e0343e292547d2a7052e60a2e7d97d1d5528246862522e67346882d0'], + }), +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/r/R2jags/R2jags-0.7-1-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/r/R2jags/R2jags-0.7-1-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..8cc67b6d8df --- /dev/null +++ b/easybuild/easyconfigs/r/R2jags/R2jags-0.7-1-foss-2022a-R-4.2.1.eb @@ -0,0 +1,29 @@ +easyblock = 'RPackage' + +name = 'R2jags' +version = '0.7-1' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://cran.r-project.org/web/packages/R2jags' +description = "Providing wrapper functions to implement Bayesian analysis in JAGS." + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [ + 'https://cran.r-project.org/src/contrib/Archive/%(name)s', # package archive + 'https://cran.r-project.org/src/contrib/', # current version of packages +] +sources = ['%(name)s_%(version)s.tar.gz'] +checksums = ['3b097261c0b20b89a021bbc5087523a24f17249fa14c527cd54c5e5b2970226a'] + +dependencies = [ + ('R', '4.2.1'), + ('rjags', '4-13', versionsuffix), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb new file mode 100644 index 00000000000..d3156eb8986 --- /dev/null +++ b/easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb @@ -0,0 +1,77 @@ +easyblock = 'CMakeMake' + +name = 'RDKit' +version = '2022.09.4' + +homepage = 'https://www.rdkit.org' +description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python." + +toolchain = {'name': 'foss', 'version': '2022a'} +# avoid failing tests on skylake CPUs. comment out this line when building on CPUs that don't support AVX2 +# see also: https://github.com/rdkit/rdkit/issues/1674 +toolchainopts = {'optarch': 'mavx2', 'cstd': 'c++11'} + +source_urls = ['https://github.com/rdkit/rdkit/archive/'] +sources = ['Release_%s.tar.gz' % version.replace('.', '_')] +patches = [ + 'RDKit-2021.03.4_skip-broken-test.patch', +] +checksums = [ + {'Release_2022_09_4.tar.gz': 'edd30682cc3031cf3f2b1a400f453629db332a1018f355cd3f7ff76b2f7f5398'}, + {'RDKit-2021.03.4_skip-broken-test.patch': '45869e01461b66e42c9305f5e8a65f696417e4777c2da60ef81d1e26e57d1b2e'}, +] + +# Dependencies varies from version to version +# https://rdkit.readthedocs.io/en/latest/Install.html#installing-prerequisites-from-source +builddependencies = [ + ('CMake', '3.24.3'), + ('Eigen', '3.4.0'), + ('pkgconf', '1.8.0'), +] +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('SQLite', '3.38.3'), + ('matplotlib', '3.5.2'), + ('Pillow', '9.1.1'), + ('Boost.Python', '1.79.0'), + ('cairo', '1.17.4'), +] + +separate_build_dir = True + +configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_INTREE=OFF " +configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON " +configopts += "-DBoost_INCLUDE_DIR=$EBROOTBOOST/include -DBoost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib " + +# merge source directory into build directory in order to run the tests +buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./ && ' +buildopts += 'export RDBASE=$PWD && export PYTHONPATH=$PWD:$PYTHONPATH && ' + +# Specify path for libraries so that they are found during the tests when the module is built with --rpath flag. +buildopts += 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && ' + +# 'ctest' allows to pass additional arguments opposed to 'make test' +buildopts += 'ctest --output-on-failure' + +local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs', + 'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers', + 'FilterCatalog', 'Fingerprints', 'FMCS', 'ForceFieldHelpers', 'ForceField', 'FragCatalog', 'GraphMol', + 'hc', 'InfoTheory', 'maeparser', 'MMPA', 'MolAlign', 'MolCatalog', 'MolChemicalFeatures', 'MolDraw2D', + 'MolHash', 'MolInterchange', 'MolStandardize', 'MolTransforms', 'Optimizer', 'PartialCharges', 'RDBoost', + 'RDGeneral', 'RDGeometryLib', 'RDStreams', 'ReducedGraphs', 'RGroupDecomposition', 'RingDecomposerLib', + 'ScaffoldNetwork', 'ShapeHelpers', 'SimDivPickers', 'SLNParse', 'SmilesParse', 'Subgraphs', + 'SubstructLibrary', 'SubstructMatch', 'Trajectory'] + +sanity_check_paths = { + 'files': ['lib/libRDKit%s.%s' % (x, SHLIB_EXT) for x in local_libs], + 'dirs': ['include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit'], +} + +sanity_check_commands = [ + "python -c 'import rdkit.rdBase'", +] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/r/RECON/RECON-1.08-GCC-11.3.0.eb b/easybuild/easyconfigs/r/RECON/RECON-1.08-GCC-11.3.0.eb new file mode 100644 index 00000000000..4d030563a47 --- /dev/null +++ b/easybuild/easyconfigs/r/RECON/RECON-1.08-GCC-11.3.0.eb @@ -0,0 +1,40 @@ +easyblock = 'MakeCp' + +name = 'RECON' +version = '1.08' + +homepage = 'https://www.repeatmasker.org/RepeatModeler/' +description = """Patched version of RECON to be used with RepeatModeler.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://www.repeatmasker.org/RepeatModeler/'] +sources = ['%(name)s-%(version)s.tar.gz'] +checksums = ['699765fa49d18dbfac9f7a82ecd054464b468cb7521abe9c2bd8caccf08ee7d8'] + +dependencies = [('Perl', '5.34.1')] + +start_dir = 'src' + +buildopts = 'CC="$CC"' + +local_bins = ['edgeredef', 'eledef', 'eleredef', 'famdef', 'imagespread'] +local_scripts = ['scripts/%s' % x for x in ['MSPCollect.pl', 'recon.pl']] + +files_to_copy = [ + (['src/%s' % x for x in local_bins], 'bin'), + 'scripts', 'COPYRIGHT', 'LICENSE', '00README', +] + +postinstallcmds = ["sed -i 's|$path = \"\"|$path = \"%(installdir)s/bin\"|g' %(installdir)s/scripts/recon.pl"] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_bins] + local_scripts, + 'dirs': [], +} + +sanity_check_commands = [("recon.pl 2>&1 | grep 'usage: recon seq_name_list_file MSP_file integer'", '')] + +modextrapaths = {'PATH': 'scripts'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/RMBlast/RMBlast-2.13.0-gompi-2022a.eb b/easybuild/easyconfigs/r/RMBlast/RMBlast-2.13.0-gompi-2022a.eb new file mode 100644 index 00000000000..8a5f50b763d --- /dev/null +++ b/easybuild/easyconfigs/r/RMBlast/RMBlast-2.13.0-gompi-2022a.eb @@ -0,0 +1,63 @@ +## +# EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2012-2014 Uni.Lu/LCSB, NTUA +# Authors:: Fotis Georgatos , Kenneth Hoste (UGent) +# License:: MIT/GPL +# $Id$ +# +# This work implements a part of the HPCBIOS project and is a component of +# the policy: https://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-94.html +## + +easyblock = 'ConfigureMake' + +name = 'RMBlast' +version = '2.13.0' + +homepage = 'https://www.repeatmasker.org/rmblast/' +description = """RMBlast is a RepeatMasker compatible version of the standard NCBI BLAST suite. The primary + difference between this distribution and the NCBI distribution is the addition of a new program 'rmblastn' + for use with RepeatMasker and RepeatModeler.""" + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'usempi': True} + +# RMBlast is distributed as a patch that applies on top of BLAST+ +source_urls = ['https://ftp.ncbi.nlm.nih.gov/blast/executables/blast+/%(version)s/'] +sources = ['ncbi-blast-%(version)s+-src.tar.gz'] +patches = [('https://www.repeatmasker.org/%(namelower)s/isb-%(version)s+-%(namelower)s.patch.gz', 2)] +checksums = [ + {'ncbi-blast-2.13.0+-src.tar.gz': '89553714d133daf28c477f83d333794b3c62e4148408c072a1b4620e5ec4feb2'}, + {'isb-2.13.0+-rmblast.patch.gz': '06595546318577b450e4a82c641017b2818b1741446e7ac675d82aef3d8f7f3d'}, +] + +dependencies = [ + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), + ('PCRE', '8.45'), + ('Boost.MPI', '1.79.0'), + ('GMP', '6.2.1'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.1.3'), + ('LMDB', '0.9.29'), +] + +# Disable auto-vectorization for the API on CPUs with AVX512 (Intel Skylake and onwards) +# Compilation fails on src/algo/blast/api/prelim_stage.cpp +local_apimake = 'src/algo/blast/api/Makefile.xblast.lib' +preconfigopts = "sed -i 's/FAST_CXXFLAGS)/FAST_CXXFLAGS) -fno-tree-vectorize/g' %s &&" % local_apimake + +configopts = "--with-64 --with-z=$EBROOTZLIB --with-bz2=$EBROOTBZIP2 " +configopts += "--with-pcre=$EBROOTPCRE --with-boost=$EBROOTBOOST " +configopts += "--with-gmp=$EBROOTGMP --with-png=$EBROOTLIBPNG " +configopts += "--with-jpeg=$EBROOTLIBJPEGMINTURBO --with-lmdb=$EBROOTLMDB" + +prebuildopts = "sed -i 's/LIBS =/LIBS = $(BLAST_THIRD_PARTY_LIBS)/' src/app/rmblastn/Makefile.rmblastn.app && " + +sanity_check_paths = { + 'files': ['bin/blastp', 'bin/blastn', 'bin/deltablast', 'bin/rmblastn'], + 'dirs': [] +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021a.eb b/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021a.eb index e2f70437cce..bb93b2f1d82 100644 --- a/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021a.eb +++ b/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021a.eb @@ -36,7 +36,7 @@ exts_list = [ 'checksums': ['109ea5a66744dd859bf16fe904b8d8b627adafb9408753161e766a92e7d681fa'], }), ('agutil', '4.1.1', { - 'preinstallopts': "sed -i 's/package\.req/package.requirement/g' setup.py &&", + 'preinstallopts': r"sed -i 's/package\.req/package.requirement/g' setup.py &&", 'checksums': ['e58ed53ae209007328311603bd6e05e8cd2c509204b5e542c87f971a2530fb0d'], }), ('qtl', '0.1.8', { diff --git a/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021b.eb b/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021b.eb index 33f4463def8..9f5a991db00 100644 --- a/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021b.eb +++ b/easybuild/easyconfigs/r/RNA-SeQC/RNA-SeQC-2.4.2-foss-2021b.eb @@ -36,7 +36,7 @@ exts_list = [ 'checksums': ['109ea5a66744dd859bf16fe904b8d8b627adafb9408753161e766a92e7d681fa'], }), ('agutil', '4.1.1', { - 'preinstallopts': "sed -i 's/package\.req/package.requirement/g' setup.py &&", + 'preinstallopts': r"sed -i 's/package\.req/package.requirement/g' setup.py &&", 'checksums': ['e58ed53ae209007328311603bd6e05e8cd2c509204b5e542c87f971a2530fb0d'], }), ('qtl', '0.1.8', { diff --git a/easybuild/easyconfigs/r/RNAmmer/RNAmmer-1.2-intel-2018b-Perl-5.28.0.eb b/easybuild/easyconfigs/r/RNAmmer/RNAmmer-1.2-intel-2018b-Perl-5.28.0.eb index 8b07ec53fe9..47f174f2776 100644 --- a/easybuild/easyconfigs/r/RNAmmer/RNAmmer-1.2-intel-2018b-Perl-5.28.0.eb +++ b/easybuild/easyconfigs/r/RNAmmer/RNAmmer-1.2-intel-2018b-Perl-5.28.0.eb @@ -24,9 +24,9 @@ postinstallcmds = [ # replace hardcoded '/usr/bin/perl' with '/usr/bin/env perl' "for x in core-rnammer rnammer xml2fsa xml2gff; do sed -i 's@^#!/.*@#!/usr/bin/env perl@g' %(installdir)s/$x; done", # fix hardcoded locations for install dir + hmmsearch and perl commands - """sed -i 's@\(INSTALL_PATH\ = "\).*\(";\)@\\1%(installdir)s\\2@g' %(installdir)s/rnammer""", - 'sed -i "s@\/.*\/hmmsearch@`which hmmsearch`@g" %(installdir)s/rnammer', - 'sed -i "s@\/.*\/bin\/perl@`which perl`@g" %(installdir)s/rnammer', + r"""sed -i 's@\(INSTALL_PATH\ = "\).*\(";\)@\\1%(installdir)s\\2@g' %(installdir)s/rnammer""", + r'sed -i "s@\/.*\/hmmsearch@`which hmmsearch`@g" %(installdir)s/rnammer', + r'sed -i "s@\/.*\/bin\/perl@`which perl`@g" %(installdir)s/rnammer', ] sanity_check_paths = { diff --git a/easybuild/easyconfigs/r/ROOT/ROOT-6.22.08-foss-2020b.eb b/easybuild/easyconfigs/r/ROOT/ROOT-6.22.08-foss-2020b.eb new file mode 100644 index 00000000000..020ed48f660 --- /dev/null +++ b/easybuild/easyconfigs/r/ROOT/ROOT-6.22.08-foss-2020b.eb @@ -0,0 +1,55 @@ +name = 'ROOT' +version = '6.22.08' + +homepage = 'https://root.cern.ch/drupal/' +description = """The ROOT system provides a set of OO frameworks with all the functionality + needed to handle and analyze large amounts of data in a very efficient way.""" + +toolchain = {'name': 'foss', 'version': '2020b'} +toolchainopts = {'pic': True} + +source_urls = ['https://root.cern.ch/download/'] +sources = ['%(namelower)s_v%(version)s.source.tar.gz'] +checksums = ['6f061ff6ef8f5ec218a12c4c9ea92665eea116b16e1cd4df4f96f00c078a2f6f'] + +builddependencies = [ + ('CMake', '3.18.4'), + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('GSL', '2.6'), + ('libxml2', '2.9.10'), + ('PCRE', '8.44'), + ('CFITSIO', '3.49'), + ('freetype', '2.10.3'), + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('zlib', '1.2.11'), + ('X11', '20201008'), + ('Mesa', '20.2.1'), + ('libGLU', '9.0.1'), + ('GL2PS', '1.4.2'), + ('FFTW', '3.3.8'), + ('SQLite', '3.33.0'), + ('XZ', '5.2.5'), + ('libpng', '1.6.37'), +] + +# NOTE: Ensure that each configopts string begins with a blank +# disable some components +configopts = " -Dxrootd=OFF -Dmysql=OFF -Dkrb5=OFF -Dodbc=OFF -Doracle=OFF -Dpgsql=OFF -Dqt=OFF" + +# make sure some components are enabled +configopts += " -Dpcre=ON -Dzlib=ON -Dpyroot=ON" +configopts += " -Dunuran=ON -Dexplicitlink=ON -Dminuit2=ON -Droofit=ON " + +# Add component-specific settings based on dependencies +configopts += ' -Dfftw3=ON -Dgsl=ON -DOpenGL_GL_PREFERENCE=GLVND' + +# Set C++ standard to C++17 for better stability +configopts += ' -DCMAKE_CXX_STANDARD=17' + +configopts += " -Dgallium-drivers=swrast" + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/r/RSEM/RSEM-1.3.3-foss-2022a.eb b/easybuild/easyconfigs/r/RSEM/RSEM-1.3.3-foss-2022a.eb new file mode 100644 index 00000000000..19cf63260a7 --- /dev/null +++ b/easybuild/easyconfigs/r/RSEM/RSEM-1.3.3-foss-2022a.eb @@ -0,0 +1,51 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: GPLv3.0 +# +# Notes:: +## + +easyblock = 'ConfigureMake' + +name = 'RSEM' +version = '1.3.3' + +homepage = 'https://deweylab.github.io/RSEM/' +description = "RNA-Seq by Expectation-Maximization" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'openmp': True} + +source_urls = ['https://github.com/deweylab/RSEM/archive/'] +sources = ['v%(version)s.tar.gz'] +patches = ['RSEM-1.3.0_makefiles.patch'] +checksums = [ + '90e784dd9df8346caa2a7e3ad2ad07649608a51df1c69bfb6e16f45e611a40dc', # v1.3.3.tar.gz + '2d244659206c78655b92f1bd519ee65f28a6b5f9418dfad04e887b64eca6641b', # RSEM-1.3.0_makefiles.patch +] + +skipsteps = ['configure'] + +installopts = "prefix=%(installdir)s" + +dependencies = [ + ('ncurses', '6.3'), + ('zlib', '1.2.12'), + ('Perl', '5.34.1'), + ('R', '4.2.1'), + ('HISAT2', '2.2.1'), + ('STAR', '2.7.10b'), + ('Bowtie2', '2.4.5'), + ('Bowtie', '1.3.1'), +] + +sanity_check_paths = { + 'files': ['bin/rsem-calculate-expression', 'bin/rsem-plot-model', 'bin/rsem-plot-transcript-wiggles', + 'bin/rsem-bam2wig', 'bin/rsem-generate-data-matrix', 'bin/rsem-run-em', 'bin/convert-sam-for-rsem'], + 'dirs': ['bin/samtools-1.3'], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/Ray-project/Ray-project-2.2.0-foss-2022a.eb b/easybuild/easyconfigs/r/Ray-project/Ray-project-2.2.0-foss-2022a.eb new file mode 100644 index 00000000000..566a35719e3 --- /dev/null +++ b/easybuild/easyconfigs/r/Ray-project/Ray-project-2.2.0-foss-2022a.eb @@ -0,0 +1,54 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 + +easyblock = 'PythonBundle' + +name = 'Ray-project' +version = '2.2.0' + +homepage = "https://docs.ray.io/en/latest/" +description = "Ray is a fast and simple framework for building and running distributed applications." + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('protobuf-python', '3.19.4'), + ('PyYAML', '6.0'), + ('redis-py', '4.5.1'), +] + +use_pip = True + +exts_list = [ + ('grpcio', '1.51.1', { + 'modulename': 'grpc', + 'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ", + 'checksums': ['e6dfc2b6567b1c261739b43d9c59d201c1b89e017afd9e684d85aa7a186c9f7a'], + }), + ('aiosignal', '1.3.1', { + 'checksums': ['54cd96e15e1649b75d6c87526a6ff0b6c1b0dd3459f43d9ca11d48c339b68cfc'], + }), + ('frozenlist', '1.3.3', { + 'checksums': ['58bcc55721e8a90b88332d6cd441261ebb22342e238296bb330968952fbb3a6a'], + }), + ('Ray', version, { + 'source_tmpl': '%(namelower)s-%(version)s-cp310-cp310-manylinux2014_x86_64.whl', + 'checksums': ['656768c6f7c15e9ae32cc624b065dfdc99e1a12a0b9aa787602cbcaf8308ab20'], + }), +] + +sanity_check_paths = { + 'files': ['bin/ray'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'ray --help' +] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.1.eb b/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.1.eb new file mode 100644 index 00000000000..568f87e8ef2 --- /dev/null +++ b/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.1.eb @@ -0,0 +1,65 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonBundle' + +name = 'ReFrame' +version = '4.0.1' + +homepage = 'https://github.com/reframe-hpc/reframe' +description = '''ReFrame is a framework for writing regression tests for HPC systems.''' + +toolchain = SYSTEM + +allow_system_deps = [('Python', SYS_PYTHON_VERSION)] + +req_py_majver = 3 +req_py_minver = 6 + +use_pip = True + +exts_list = [ + # stick to pip < 22.0, to maintain compatibility with Python 3.6 + ('pip', '21.3.1', { + 'use_pip': False, + 'checksums': ['fd11ba3d0fdb4c07fbc5ecbba0b1b719809420f25038f8ee3cd913d3faa3033a'], + }), + ('wheel', '0.37.1', { + 'source_tmpl': 'wheel-%(version)s-py2.py3-none-any.whl', + 'checksums': ['4bdcd7d840138086126cd09254dc6195fb4fc6f01c050a1d7236f2630db1d22a'], + }), + ('reframe', version, { + # need to add 'bin' subdir to $PATH explicitly to ensure right 'pip' command is used for installing packages + 'preinstallopts': "export PATH=%(installdir)s/bin:$PATH && " + "./bootstrap.sh +docs +pygelf && cp -r external %(installdir)s && " + "PYTHONPATH=%(builddir)s/reframe/reframe-%(version)s/external:$PYTHONPATH ", + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/reframe-hpc/reframe/archive/'], + 'checksums': ['1680b8f0dd405dcf98be23473570595a424cbee830b2dbb665459e2974723f6f'], + }), +] + +postinstallcmds = [ + "cp -a hpctestlib tools tutorials %(installdir)s", + "mkdir -p %(installdir)s/share && cp -a share/completions %(installdir)s/share/completions", + r"sed -i 's@/\(python[0-9.]*\)$@/\1 -S@g' %(installdir)s/bin/reframe", +] + +sanity_check_paths = { + 'files': ['bin/reframe', + 'share/completions/reframe.bash', + 'share/completions/reframe.fish', + 'share/completions/reframe.tcsh'], + 'dirs': ['external', 'hpctestlib', 'lib', 'tools', 'tutorials'] +} + +sanity_check_commands = ['reframe -V'] + +sanity_pip_check = True + +modextrapaths = { + # bootstrap script installs required dependencies to 'external' subdirectory + 'PYTHONPATH': 'external', +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.5.eb b/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.5.eb new file mode 100644 index 00000000000..3c77570ad5a --- /dev/null +++ b/easybuild/easyconfigs/r/ReFrame/ReFrame-4.0.5.eb @@ -0,0 +1,65 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonBundle' + +name = 'ReFrame' +version = '4.0.5' + +homepage = 'https://github.com/reframe-hpc/reframe' +description = '''ReFrame is a framework for writing regression tests for HPC systems.''' + +toolchain = SYSTEM + +allow_system_deps = [('Python', SYS_PYTHON_VERSION)] + +req_py_majver = 3 +req_py_minver = 6 + +use_pip = True + +exts_list = [ + # stick to pip < 22.0, to maintain compatibility with Python 3.6 + ('pip', '21.3.1', { + 'use_pip': False, + 'checksums': ['fd11ba3d0fdb4c07fbc5ecbba0b1b719809420f25038f8ee3cd913d3faa3033a'], + }), + ('wheel', '0.37.1', { + 'source_tmpl': 'wheel-%(version)s-py2.py3-none-any.whl', + 'checksums': ['4bdcd7d840138086126cd09254dc6195fb4fc6f01c050a1d7236f2630db1d22a'], + }), + ('reframe', version, { + # need to add 'bin' subdir to $PATH explicitly to ensure right 'pip' command is used for installing packages + 'preinstallopts': "export PATH=%(installdir)s/bin:$PATH && " + "./bootstrap.sh +docs +pygelf && cp -r external %(installdir)s && " + "PYTHONPATH=%(builddir)s/reframe/reframe-%(version)s/external:$PYTHONPATH ", + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/reframe-hpc/reframe/archive/'], + 'checksums': ['4902258e5a201cb72ef9dc175a0970dcfc5869f3270a198dcd8bc47cc1a3cabd'], + }), +] + +postinstallcmds = [ + "cp -a hpctestlib tools tutorials %(installdir)s", + "mkdir -p %(installdir)s/share && cp -a share/completions %(installdir)s/share/completions", + r"sed -i 's@/\(python[0-9.]*\)$@/\1 -S@g' %(installdir)s/bin/reframe", +] + +sanity_check_paths = { + 'files': ['bin/reframe', + 'share/completions/reframe.bash', + 'share/completions/reframe.fish', + 'share/completions/reframe.tcsh'], + 'dirs': ['external', 'hpctestlib', 'lib', 'tools', 'tutorials'] +} + +sanity_check_commands = ['reframe -V'] + +sanity_pip_check = True + +modextrapaths = { + # bootstrap script installs required dependencies to 'external' subdirectory + 'PYTHONPATH': 'external', +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/r/Redis/Redis-7.0.8-GCC-11.3.0.eb b/easybuild/easyconfigs/r/Redis/Redis-7.0.8-GCC-11.3.0.eb new file mode 100644 index 00000000000..7c3b17fd830 --- /dev/null +++ b/easybuild/easyconfigs/r/Redis/Redis-7.0.8-GCC-11.3.0.eb @@ -0,0 +1,39 @@ +easyblock = 'ConfigureMake' + +name = 'Redis' +version = '7.0.8' + +homepage = 'https://redis.io' +description = """Redis is an open source (BSD licensed), in-memory data structure store, used as +a database, cache, and message broker. Redis provides data structures such as +strings, hashes, lists, sets, sorted sets with range queries, bitmaps, +hyperloglogs, geospatial indexes, and streams. Redis has built-in replication, +Lua scripting, LRU eviction, transactions, and different levels of on-disk +persistence, and provides high availability via Redis Sentinel and automatic +partitioning with Redis Cluster.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://download.redis.io/releases'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['06a339e491306783dcf55b97f15a5dbcbdc01ccbde6dc23027c475cab735e914'] + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +skipsteps = ['configure'] + +# tests must be run from a local filesystem +# runtest = 'test' + +installopts = 'PREFIX="%(installdir)s"' + +sanity_check_paths = { + 'files': ['bin/redis-cli', 'bin/redis-server'], + 'dirs': [], +} + +sanity_check_commands = [('redis-server', '--version')] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/r/RepeatMasker/RepeatMasker-4.1.4-foss-2022a.eb b/easybuild/easyconfigs/r/RepeatMasker/RepeatMasker-4.1.4-foss-2022a.eb new file mode 100644 index 00000000000..299da52fa56 --- /dev/null +++ b/easybuild/easyconfigs/r/RepeatMasker/RepeatMasker-4.1.4-foss-2022a.eb @@ -0,0 +1,57 @@ +easyblock = 'Tarball' + +name = 'RepeatMasker' +version = '4.1.4' + +homepage = 'https://www.repeatmasker.org/' +description = """RepeatMasker is a program that screens DNA sequences for interspersed repeats + and low complexity DNA sequences.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://www.repeatmasker.org/%(name)s'] +sources = [ + SOURCE_TAR_GZ, + # optional but recommended: RepBase RepeatMasker Edition + # requires subscription and academic license, download from here: https://www.girinst.org/server/RepBase/index.php + # { + # 'filename': 'RepBaseRepeatMaskerEdition-20181026.tar.gz', + # 'extract_cmd': "tar -xzf %s -C %(builddir)s/%(name)s/Libraries --strip-components 1", + # }, +] +checksums = ['d7af5f49b7ecc5fb90e66956c85877220ec461f6e4d54e06a5996bb2fd6b63fa'] + +dependencies = [ + ('Python', '3.10.4'), + ('Perl', '5.34.1'), + ('TRF', '4.09.1'), + ('h5py', '3.7.0'), + # At least one search engine of: RMBlast, HMMER, ABBlast/WUBlast, Cross_Match + ('HMMER', '3.3.2'), + ('RMBlast', '2.13.0'), +] + +local_default_search_engine = 'RMBlast' + +local_config_command = 'cd %(installdir)s &&' +local_config_command += './configure -perlbin "$EBROOTPERL/bin/perl" -trf_prgm "$EBROOTTRF/bin/trf" ' +local_config_command += '-hmmer_dir "$EBROOTHMMER/bin" -rmblast_dir "$EBROOTRMBLAST/bin" ' +local_config_command += '-default_search_engine %s' % local_default_search_engine.lower() + +postinstallcmds = [local_config_command] + +fix_perl_shebang_for = ['RepeatMasker'] + +sanity_check_paths = { + 'files': ['RepeatMasker', 'RepeatMaskerConfig.pm'], + 'dirs': ['Libraries', 'util'], +} + +sanity_check_commands = ['RepeatMasker -help'] + +modextrapaths = { + 'PATH': '', + 'PERL5LIB': '', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/RepeatModeler/RepeatModeler-2.0.4-foss-2022a.eb b/easybuild/easyconfigs/r/RepeatModeler/RepeatModeler-2.0.4-foss-2022a.eb new file mode 100644 index 00000000000..43e0d80adb8 --- /dev/null +++ b/easybuild/easyconfigs/r/RepeatModeler/RepeatModeler-2.0.4-foss-2022a.eb @@ -0,0 +1,68 @@ +easyblock = 'Tarball' + +name = 'RepeatModeler' +version = '2.0.4' + +homepage = 'https://www.repeatmasker.org/' +description = """RepeatModeler is a de novo transposable element (TE) family identification and modeling package. """ + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://www.repeatmasker.org/RepeatModeler'] +sources = [SOURCE_TAR_GZ] +checksums = ['94aad46cc70911d48de3001836fc3165adb95b2b282b5c53ab0d1da98c27a6b6'] + +dependencies = [ + ('Perl', '5.34.1'), + ('TRF', '4.09.1'), + ('RMBlast', '2.13.0'), + ('RepeatMasker', '4.1.4'), + ('RepeatScout', '1.0.6'), + ('RECON', '1.08'), + ('Kent_tools', '442'), + ('CD-HIT', '4.8.1'), + # Optional (required for LTR pipeline): + ('MAFFT', '7.505', '-with-extensions'), + ('GenomeTools', '1.6.2'), # for LTRHarvest + ('LTR_retriever', '2.9.0'), + ('TWL-NINJA', '0.98-cluster_only'), +] + +_tmpl = "\"/'%s' =>/,/'value' => '/s|'value' =>.*|'value' => '%s'|\"" + +postinstallcmds = [ + ' '.join([ + 'sed -i', + '-e', _tmpl % ('CDHIT_DIR', '$EBROOTCDMINHIT/bin'), + '-e', _tmpl % ('GENOMETOOLS_DIR', '$EBROOTGENOMETOOLS/bin'), + '-e', _tmpl % ('LTR_RETRIEVER_DIR', '$EBROOTLTR_RETRIEVER'), + '-e', _tmpl % ('MAFFT_DIR', '$EBROOTMAFFT/bin'), + '-e', _tmpl % ('NINJA_DIR', '$EBROOTTWLMINNINJA/bin'), + '-e', _tmpl % ('RECON_DIR', '$EBROOTRECON/bin'), + '-e', _tmpl % ('REPEATMASKER_DIR', '$EBROOTREPEATMASKER'), + '-e', _tmpl % ('RMBLAST_DIR', '$EBROOTRMBLAST/bin'), + '-e', _tmpl % ('RSCOUT_DIR', '$EBROOTREPEATSCOUT'), + '-e', _tmpl % ('TRF_DIR', '$EBROOTTRF/bin'), + '-e', _tmpl % ('UCSCTOOLS_DIR', '$EBROOTKENT_TOOLS/bin'), + '%(installdir)s/RepModelConfig.pm', + ]), +] + +_bins = ['BuildDatabase', 'LTRPipeline', 'Refiner', 'RepeatClassifier', 'RepeatModeler', 'TRFMask', + 'util/CntSubst', 'util/Linup'] + +fix_perl_shebang_for = _bins + ['util/*.pl'] + +modextrapaths = { + 'PATH': '', + 'PERL5LIB': '', +} + +sanity_check_paths = { + 'files': _bins + ['Job.pm', 'RepeatUtil.pm', 'RepModelConfig.pm'], + 'dirs': ['Libraries', 'Matrices', 'util'], +} + +sanity_check_commands = ["RepeatModeler -help | grep 'RepeatModeler - Model repetitive DNA'"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/RepeatScout/RepeatScout-1.0.6-GCC-11.3.0.eb b/easybuild/easyconfigs/r/RepeatScout/RepeatScout-1.0.6-GCC-11.3.0.eb new file mode 100644 index 00000000000..b4926f2917b --- /dev/null +++ b/easybuild/easyconfigs/r/RepeatScout/RepeatScout-1.0.6-GCC-11.3.0.eb @@ -0,0 +1,38 @@ +# Author: Jasper Grimm (UoY) + +easyblock = 'ConfigureMake' + +name = 'RepeatScout' +version = '1.0.6' + +homepage = 'https://www.repeatmasker.org/' +description = """De Novo Repeat Finder, Price A.L., Jones N.C. and Pevzner P.A. Developed and + tested with our multiple sequence version of RepeatScout ( 1.0.6 )""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://www.repeatmasker.org'] +sources = ['RepeatScout-%(version)s.tar.gz'] +checksums = ['31a44cf648d78356aec585ee5d3baf936d01eaba43aed382d9ac2d764e55b716'] + +dependencies = [ + ('Perl', '5.34.1'), + ('TRF', '4.09.1'), +] + +skipsteps = ['configure'] + +prebuildopts = "sed -i -e 's|mkdir|mkdir -p|g' -e 's|VERSION = .*|VERSION = %(version)s|g' Makefile &&" + +installopts = 'INSTDIR="%(installdir)s"' + +sanity_check_paths = { + 'files': [name, 'build_lmer_table', 'README'], + 'dirs': [], +} + +sanity_check_commands = [("RepeatScout 2>&1 | grep 'Usage:\nRepeatScout'", '')] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/Rivet/Rivet-3.1.7-gompi-2022a-HepMC3-3.2.5.eb b/easybuild/easyconfigs/r/Rivet/Rivet-3.1.7-gompi-2022a-HepMC3-3.2.5.eb new file mode 100644 index 00000000000..530bb5151e9 --- /dev/null +++ b/easybuild/easyconfigs/r/Rivet/Rivet-3.1.7-gompi-2022a-HepMC3-3.2.5.eb @@ -0,0 +1,55 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'ConfigureMake' + +name = 'Rivet' +version = '3.1.7' +local_hepmc = "HepMC3" +local_hepmcver = "3.2.5" +versionsuffix = '-%s-%s' % (local_hepmc, local_hepmcver) + +homepage = 'https://gitlab.com/hepcedar/rivet' +description = """ +Rivet toolkit (Robust Independent Validation of Experiment and Theory) + +To use your own analysis you must append the path to `RIVET_ANALYSIS_PATH`. +""" + +toolchain = {'name': 'gompi', 'version': '2022a'} +# Needed since Eigen complains about assertions otherwise +# http://eigen.tuxfamily.org/dox-devel/group__TopicUnalignedArrayAssert.html +toolchainopts = {'optarch': False} + +source_urls = ['https://www.hepforge.org/archive/rivet/'] +sources = [SOURCE_TAR_GZ] +checksums = ['d18993298b79cc9c0f086780ad5251df4647c565ba4a99b692458dcbd597378a'] + +dependencies = [ + ('Python', '3.10.4'), + ('YODA', '1.9.7'), + ('fastjet', '3.4.0'), + ('fastjet-contrib', '1.049'), + ('HepMC3', '3.2.5'), + ('GSL', '2.7') +] + +configopts = "--with-yoda=$EBROOTYODA --with-fastjet=$EBROOTFASTJET --with-hepmc3=$EBROOTHEPMC3" + +sanity_check_paths = { + 'files': ['bin/rivet-config', 'lib/libRivet.%s' % SHLIB_EXT], + 'dirs': ['share/Rivet', 'lib/Rivet'] +} + +sanity_check_commands = ["python -c 'import rivet'"] + +modloadmsg = """ +To use your own analysis you must append the path to `RIVET_ANALYSIS_PATH`. +""" + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', + # 'RIVET_ANALYSIS_PATH': '/path/to/share/Rivet/', # please adapt for system-wide shared non-default analysis +} + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/r/Roary/Roary-3.13.0-foss-2022a.eb b/easybuild/easyconfigs/r/Roary/Roary-3.13.0-foss-2022a.eb new file mode 100644 index 00000000000..d748ba4f57b --- /dev/null +++ b/easybuild/easyconfigs/r/Roary/Roary-3.13.0-foss-2022a.eb @@ -0,0 +1,48 @@ +easyblock = 'Tarball' + +name = 'Roary' +version = '3.13.0' + +homepage = 'https://github.com/sanger-pathogens/Roary' +description = "Rapid large-scale prokaryote pan genome analysis" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/sanger-pathogens/Roary/archive/'] +sources = ['v%(version)s.tar.gz'] +patches = ['Roary-3.13.0_fix-CD-HIT-regexp.patch'] +checksums = [ + '375f83c8750b0f4dea5b676471e73e94f3710bc3a327ec88b59f25eae1c3a1e8', # v3.13.0.tar.gz + '28b4176ebf20c7bc6f38fdf1cf7e71cae8bd823297543f93fbc28a0c1c3cf791', # Roary-3.13.0_fix-CD-HIT-regexp.patch +] + +dependencies = [ + ('Perl', '5.34.1'), + ('CD-HIT', '4.8.1'), + ('BLAST+', '2.13.0'), + ('MCL', '14.137'), + ('BEDTools', '2.30.0'), + ('PRANK', '170427'), + ('parallel', '20220722'), + ('FastTree', '2.1.11'), + ('Kraken', '1.1.1'), + ('BioPerl', '1.7.8'), + ('R', '4.2.1'), +] + +sanity_check_paths = { + 'files': ['bin/roary', 'lib/Bio/Roary.pm'], + 'dirs': ['lib/Bio/Roary'], +} + +modextrapaths = {'PERL5LIB': 'lib'} + +sanity_check_commands = [ + "perldoc -lm Bio::Roary", + "roary -a", + # make sure all (optional) dependencies are found + # grep exits with '1' if no matches are found, hence we need to test the exit code ($?) + "roary -a 2>&1 | grep 'not found'; test $? -eq 1", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/rapidNJ/rapidNJ-2.3.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/r/rapidNJ/rapidNJ-2.3.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..aacfd189395 --- /dev/null +++ b/easybuild/easyconfigs/r/rapidNJ/rapidNJ-2.3.3-GCCcore-11.3.0.eb @@ -0,0 +1,41 @@ +# This seems to be actively maintained version of the code by the looks of it. +# See issue #5 +# https://github.com/somme89/rapidNJ/issues/5 +# why -march=native will not be used +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'MakeCp' + +name = 'rapidNJ' +version = '2.3.3' + +homepage = 'https://github.com/somme89/rapidNJ' +description = """RapidNJ is an algorithmic engineered implementation of canonical +neighbour-joining. It uses an efficient search heuristic to speed-up the core +computations of the neighbour-joining method that enables RapidNJ to +outperform other state-of-the-art neighbour-joining implementations.""" + +citing = """Rapid Neighbour Joining. Martin Simonsen, Thomas Mailund and Christian N. S. Pedersen. +In: Proceedings of the 8th Workshop in Algorithms in Bioinformatics (WABI), LNBI 5251, 113-122, +Springer Verlag, October 2008. +doi: 10.1007/978-3-540-87361-7_10""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/somme89/rapidNJ/archive/'] +sources = [{'filename': 'v%(version)s.tar.gz', 'download_filename': 'latest.tar.gz'}] +checksums = ['662f864cc3e5bc68aea23129f02e0062cac9ebd37e414b54c5c5e616ff4f245d'] + +builddependencies = [('binutils', '2.38')] + +files_to_copy = [(['bin/rapidnj'], 'bin')] + +# That is returning 1 instead of 0, so disabled for now +# sanity_check_commands = ['rapidnj --help'] + +sanity_check_paths = { + 'files': ['bin/rapidnj'], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/r/rapidcsv/rapidcsv-8.64-GCCcore-11.3.0.eb b/easybuild/easyconfigs/r/rapidcsv/rapidcsv-8.64-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..3ce9bf655e9 --- /dev/null +++ b/easybuild/easyconfigs/r/rapidcsv/rapidcsv-8.64-GCCcore-11.3.0.eb @@ -0,0 +1,35 @@ +# Contribution from Imperial College London/UK +# uploaded: J. Sassmannshausen + +easyblock = 'CMakeMake' + +name = 'rapidcsv' +version = '8.64' + +homepage = 'https://github.com/d99kris/rapidcsv' +description = """ +Rapidcsv is a C++ header-only library for CSV parsing. +While the name admittedly was inspired by the rapidjson project, +the objectives are not the same. The goal of rapidcsv is to be +an easy-to-use CSV library enabling rapid development. +For optimal performance (be it CPU or memory usage) a CSV parser +implemented for the specific use-case is likely to be more performant. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/d99kris/rapidcsv/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['e2ab5231b6e65f1e168dc279bbba2e34afd43c7bc6e2522726b107bcc4e8ebac'] + +builddependencies = [ + ('CMake', '3.23.1'), + ('binutils', '2.38') +] + +sanity_check_paths = { + 'files': ['include/rapidcsv.h'], + 'dirs': [''], +} + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/r/redis-py/redis-py-4.5.1-foss-2022a.eb b/easybuild/easyconfigs/r/redis-py/redis-py-4.5.1-foss-2022a.eb new file mode 100644 index 00000000000..9f1b437cc0e --- /dev/null +++ b/easybuild/easyconfigs/r/redis-py/redis-py-4.5.1-foss-2022a.eb @@ -0,0 +1,32 @@ +easyblock = 'PythonBundle' + +name = 'redis-py' +version = '4.5.1' + +homepage = 'https://github.com/redis/redis-py' +description = "The Python interface to the Redis key-value store." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('typing-extensions', '4.3.0'), + ('Redis', '7.0.8'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('async-timeout', '4.0.2', { + 'checksums': ['2163e1640ddb52b7a8c80d0a67a08587e5d245cc9c553a74a847056bc2976b15'], + }), + (name, version, { + 'modulename': 'redis', + 'source_urls': ['https://github.com/redis/redis-py/archive/refs/tags/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['d45e81f5d28024293e089ca54c65ebfca30289c1c596ce19b5d6b7a8131c92b6'], + }), +] + +moduleclass = "data" diff --git a/easybuild/easyconfigs/r/rjags/rjags-4-13-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/r/rjags/rjags-4-13-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..a19bae4623f --- /dev/null +++ b/easybuild/easyconfigs/r/rjags/rjags-4-13-foss-2022a-R-4.2.1.eb @@ -0,0 +1,29 @@ +easyblock = 'RPackage' + +name = 'rjags' +version = '4-13' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://cran.r-project.org/web/packages/rjags' +description = """The rjags package is an interface to the JAGS library.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [ + 'https://cran.r-project.org/src/contrib/', + 'https://cran.r-project.org/src/contrib/Archive/rjags/', +] +sources = ['%(name)s_%(version)s.tar.gz'] +checksums = ['f85cc34c5127b828d8a3fa3613ef29f147c868bdaf55eb0f7406c10abbf92b32'] + +dependencies = [ + ('R', '4.2.1'), + ('JAGS', '4.3.1'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['rjags'], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/r/rmarkdown/rmarkdown-2.20-foss-2021a-R-4.1.0.eb b/easybuild/easyconfigs/r/rmarkdown/rmarkdown-2.20-foss-2021a-R-4.1.0.eb new file mode 100644 index 00000000000..70a043c2405 --- /dev/null +++ b/easybuild/easyconfigs/r/rmarkdown/rmarkdown-2.20-foss-2021a-R-4.1.0.eb @@ -0,0 +1,28 @@ +easyblock = 'RPackage' + +name = 'rmarkdown' +version = '2.20' +versionsuffix = '-R-%(rver)s' + +homepage = 'https://cran.r-project.org/web/packages/rmarkdown' +description = "Convert R Markdown documents into a variety of formats." + +toolchain = {'name': 'foss', 'version': '2021a'} + +source_urls = [ + 'https://cran.r-project.org/src/contrib/', + 'https://cran.r-project.org/src/contrib/Archive/%(name)s/', +] +sources = ['%(name)s_%(version)s.tar.gz'] +checksums = ['d7f7059bfcb43e4b92432d69ba0e0c74ad10a20f153689262a3e848adb60159d'] + +dependencies = [ + ('R', '4.1.0'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/s/SAMtools/SAMtools-1.17-GCC-12.2.0.eb b/easybuild/easyconfigs/s/SAMtools/SAMtools-1.17-GCC-12.2.0.eb new file mode 100644 index 00000000000..c5f0ef79106 --- /dev/null +++ b/easybuild/easyconfigs/s/SAMtools/SAMtools-1.17-GCC-12.2.0.eb @@ -0,0 +1,37 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: MIT +# +# Notes:: +# +# Updated to 1.14 and gcc-11.2.0 +# J. Sassmannshausen / GSTT + +name = 'SAMtools' +version = '1.17' + +homepage = 'https://www.htslib.org/' +description = """SAM Tools provide various utilities for manipulating alignments in the SAM format, + including sorting, merging, indexing and generating alignments in a per-position format.""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['3adf390b628219fd6408f14602a4c4aa90e63e18b395dad722ab519438a2a729'] + +# The htslib component of SAMtools >= 1.4 uses zlib, bzip2 and lzma compression. +# The latter is currently provided by XZ. +dependencies = [ + ('ncurses', '6.3'), + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.7'), + ('cURL', '7.86.0'), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SDL2/SDL2-2.26.3-GCCcore-12.2.0.eb b/easybuild/easyconfigs/s/SDL2/SDL2-2.26.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..c83ac06a363 --- /dev/null +++ b/easybuild/easyconfigs/s/SDL2/SDL2-2.26.3-GCCcore-12.2.0.eb @@ -0,0 +1,26 @@ +easyblock = 'ConfigureMake' + +name = 'SDL2' +version = '2.26.3' + +homepage = 'https://www.libsdl.org/' +description = "SDL: Simple DirectMedia Layer, a cross-platform multimedia library" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://www.libsdl.org/release/'] +sources = [SOURCE_TAR_GZ] +checksums = ['c661205a553b7d252425f4b751ff13209e5e020b876bbfa1598494af61790057'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [ + ('X11', '20221110'), +] + +sanity_check_paths = { + 'files': ['bin/sdl2-config', 'lib/libSDL2.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1-foss-2022a.eb b/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1-foss-2022a.eb new file mode 100644 index 00000000000..45d90b52d04 --- /dev/null +++ b/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1-foss-2022a.eb @@ -0,0 +1,46 @@ +# Author: Pavel Grochal (INUITS) +# License: GPLv2 +# Updated to v4.5.1 by: +# R.QIAO +# DeepThought, Flinders University + +name = 'SEPP' +version = '4.5.1' + +homepage = 'https://github.com/smirarab/sepp' +description = """SATe-enabled Phylogenetic Placement - addresses the problem of phylogenetic +placement of short reads into reference alignments and trees.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +# https://github.com/smirarab/sepp +github_account = 'smirarab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s_fix_py10_compat.patch'] +checksums = [ + {'4.5.1.tar.gz': '51e052569ae89f586a1a94c804f09fe1b7910a3ffff7664e2005f18c7d3f717b'}, + {'SEPP-4.5.1_fix_py10_compat.patch': 'f789f421e17cb056a43a5e8db01bcdbc07c9ce30d033b2130ccbce770816875f'}, +] + +dependencies = [ + ('Python', '3.10.4'), + ('DendroPy', '4.5.2'), +] + +fix_python_shebang_for = ['bin/*.py'] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +local_bin_files = ['run_sepp.py', 'run_upp.py', 'split_sequences.py'] + +sanity_check_paths = { + 'files': ['bin/%s' % f for f in local_bin_files], + 'dirs': ['lib/python%(pyshortver)s/site-packages/sepp'] +} + +sanity_check_commands = ["%s --help" % f for f in local_bin_files] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1_fix_py10_compat.patch b/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1_fix_py10_compat.patch new file mode 100644 index 00000000000..3c11d3bfe32 --- /dev/null +++ b/easybuild/easyconfigs/s/SEPP/SEPP-4.5.1_fix_py10_compat.patch @@ -0,0 +1,28 @@ +From 83a6f7e0422903535ba98c136351c1b34bc5c1b9 Mon Sep 17 00:00:00 2001 +From: =?UTF-8?q?Cl=C3=A9o=20Cordeiro?= + <75858274+CleoCordeiro@users.noreply.github.com> +Date: Tue, 2 Aug 2022 21:17:49 -0300 +Subject: [PATCH] Update alignment.py + +fixed imports of collections for different versions of python +--- + sepp/alignment.py | 6 +++++- + 1 file changed, 5 insertions(+), 1 deletion(-) + +diff --git a/sepp/alignment.py b/sepp/alignment.py +index ada5de8..c847d95 100644 +--- a/sepp/alignment.py ++++ b/sepp/alignment.py +@@ -26,7 +26,11 @@ + + from sepp.filemgr import open_with_intermediates + +-from collections import Mapping ++try: ++ from collections.abc import Mapping # noqa ++except ImportError: ++ from collections import Mapping ++ + import copy + from sepp import get_logger + import io diff --git a/easybuild/easyconfigs/s/SIONlib/SIONlib-1.7.7-GCCcore-11.2.0-tools.eb b/easybuild/easyconfigs/s/SIONlib/SIONlib-1.7.7-GCCcore-11.2.0-tools.eb new file mode 100644 index 00000000000..7cb1689c5c2 --- /dev/null +++ b/easybuild/easyconfigs/s/SIONlib/SIONlib-1.7.7-GCCcore-11.2.0-tools.eb @@ -0,0 +1,51 @@ +# # +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2016-2019 Juelich Supercomputing Centre, Germany +# Authors:: Markus Geimer +# Modified 2017 by Andreas Henkel +# License:: 3-clause BSD +# # + +easyblock = 'ConfigureMake' + +name = 'SIONlib' +version = '1.7.7' +# Provide a stripped-down version with renamed symbols for tools, +# see description for further details +versionsuffix = '-tools' + +homepage = 'https://www.fz-juelich.de/ias/jsc/EN/Expertise/Support/Software/SIONlib/_node.html' +description = """ + SIONlib is a scalable I/O library for parallel access to task-local files. + The library not only supports writing and reading binary data to or from + several thousands of processors into a single or a small number of physical + files, but also provides global open and close functions to access SIONlib + files in parallel. This package provides a stripped-down installation of + SIONlib for use with performance tools (e.g., Score-P), with renamed symbols + to avoid conflicts when an application using SIONlib itself is linked against + a tool requiring a different SIONlib version. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['https://apps.fz-juelich.de/jsc/%(namelower)s/download.php?version=%(version)sl'] +sources = ['%(namelower)s-%(version)sl.tar.gz'] +checksums = ['3b5072d8a32a9e9858d85dfe4dc01e7cfdbf54cdaa60660e760b634ee08d8a4c'] + +builddependencies = [ + ('binutils', '2.37'), +] + +configopts = '--disable-cxx --disable-fortran --disable-ompi ' + +# Comment it out if you have Xeon Phi: +configopts += '--disable-mic ' + +sanity_check_paths = { + 'files': ['bin/sionconfig'] + + ['lib/lib%s_64.a' % x for x in ['lsioncom', 'lsiongen', 'lsionser']], + 'dirs': [] +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/SNAP-HMM/SNAP-HMM-20221022-GCC-11.3.0.eb b/easybuild/easyconfigs/s/SNAP-HMM/SNAP-HMM-20221022-GCC-11.3.0.eb new file mode 100644 index 00000000000..4cfa5eebd91 --- /dev/null +++ b/easybuild/easyconfigs/s/SNAP-HMM/SNAP-HMM-20221022-GCC-11.3.0.eb @@ -0,0 +1,45 @@ +easyblock = 'MakeCp' + +name = 'SNAP-HMM' +version = '20221022' +_commit = '4ad1e95' + +homepage = 'https://korflab.github.io/' +description = """ +SNAP is a general purpose gene finding program suitable for both eukaryotic and +prokaryotic genomes. SNAP is an acroynm for Semi-HMM-based Nucleic Acid +Parser. +""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/KorfLab/SNAP/archive'] +sources = [{'download_filename': '%s.tar.gz' % _commit, 'filename': '%(version)s.tar.gz'}] +patches = ['%(name)s-20190603_makefile_correction.patch'] +checksums = [ + {'20221022.tar.gz': 'a85726b7d4199da1b213b613057600012a392ef1aa20198f1d571fac55bf643f'}, + {'SNAP-HMM-20190603_makefile_correction.patch': 'd518750d4cf01278ba5403ab5717cfcd65b75b5a7c6573ae140f1cdb56b9e655'}, +] + +prebuildopts = 'export CFLAGS="$CFLAGS -fcommon" && ' + +files_to_copy = [ + (['hmm-assembler.pl', 'zff2gff3.pl', 'fathom', 'forge', 'snap', 'Zoe/zoe-loop'], 'bin'), + 'DNA', + 'HMM', + 'Zoe', +] + +sanity_check_paths = { + 'files': ['bin/snap', 'bin/forge', 'bin/zoe-loop'], + 'dirs': ['Zoe'], +} + +sanity_check_commands = [ + 'snap 2>&1 | grep "^usage:"', + 'zoe-loop | grep "^usage:"', +] + +modextrapaths = {'ZOE': 'Zoe'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SNAP/SNAP-2.0.1-GCC-11.3.0.eb b/easybuild/easyconfigs/s/SNAP/SNAP-2.0.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..635c7937182 --- /dev/null +++ b/easybuild/easyconfigs/s/SNAP/SNAP-2.0.1-GCC-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'MakeCp' + +name = 'SNAP' +version = '2.0.1' + +homepage = 'https://www.microsoft.com/en-us/research/project/snap' +description = """Scalable Nucleotide Alignment Program -- a fast and accurate read aligner for + high-throughput sequencing data""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'cstd': 'c++98'} + +source_urls = ['https://github.com/amplab/snap/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['30f199c583e054c50ca6f3b61f27066640b7c829e5c5e8083841596a2869c064'] + +dependencies = [('zlib', '1.2.12')] + +buildopts = 'CXX="$CXX"' + +files_to_copy = [(['snap-aligner', 'SNAPCommand'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/snap-aligner', 'bin/SNAPCommand'], + 'dirs': [], +} + +sanity_check_commands = ["snap-aligner --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SPAdes/SPAdes-3.15.5-GCC-11.3.0.eb b/easybuild/easyconfigs/s/SPAdes/SPAdes-3.15.5-GCC-11.3.0.eb new file mode 100644 index 00000000000..4bc38b80160 --- /dev/null +++ b/easybuild/easyconfigs/s/SPAdes/SPAdes-3.15.5-GCC-11.3.0.eb @@ -0,0 +1,48 @@ +# This file is an EasyBuild reciPY as per https://easybuilders.github.io/easybuild/ +# Author: Pablo Escobar Lopez +# sciCORE - University of Basel +# SIB Swiss Institute of Bioinformatics +# 3.9.0: +# Modified by: +# Adam Huffman +# The Francis Crick Institute +# Updated by: +# Filip Kružík (INUITS) + +easyblock = 'CMakeMake' + +name = 'SPAdes' +version = '3.15.5' + +homepage = 'https://cab.spbu.ru/software/spades/' +description = "Genome assembler for single-cell and isolates data sets" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['http://cab.spbu.ru/files/release%(version)s'] +sources = [SOURCE_TAR_GZ] +checksums = ['155c3640d571f2e7b19a05031d1fd0d19bd82df785d38870fb93bd241b12bbfa'] + +builddependencies = [ + ('CMake', '3.24.3'), +] +dependencies = [ + ('Python', '3.10.4'), + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), + ('libreadline', '8.1.2'), +] + +start_dir = 'src' + +configopts = " -DBoost_NO_BOOST_CMAKE=ON" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['spades-bwa', 'spades-core', 'spades-gbuilder', 'spades-hammer', + 'spades-ionhammer', 'spades-kmercount', 'spades.py']], + 'dirs': [], +} + +sanity_check_commands = [('%(namelower)s.py', '--test')] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SPOOLES/SPOOLES-2.2-gompi-2021a.eb b/easybuild/easyconfigs/s/SPOOLES/SPOOLES-2.2-gompi-2021a.eb index dcbd212c988..d93dd122cba 100644 --- a/easybuild/easyconfigs/s/SPOOLES/SPOOLES-2.2-gompi-2021a.eb +++ b/easybuild/easyconfigs/s/SPOOLES/SPOOLES-2.2-gompi-2021a.eb @@ -38,7 +38,7 @@ files_to_copy = [ # install header files, keeping relative subdirectories _install_headers = " ".join([ "cd %(builddir)s && mkdir -p %(installdir)s/include/spooles &&", - "find . -name '*.h' -print -exec install -D {} %(installdir)s/include/spooles/{} \;" + r"find . -name '*.h' -print -exec install -D {} %(installdir)s/include/spooles/{} \;" ]) postinstallcmds = [_install_headers] diff --git a/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0-gompi-2021b.eb b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0-gompi-2021b.eb new file mode 100644 index 00000000000..7ddb91ba5ab --- /dev/null +++ b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0-gompi-2021b.eb @@ -0,0 +1,83 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'ConfigureMake' + +name = 'SRA-Toolkit' +version = '3.0.0' + +homepage = 'https://github.com/ncbi/sra-tools' +description = """The SRA Toolkit, and the source-code SRA System Development + Kit (SDK), will allow you to programmatically access data housed within SRA + and convert it from the SRA format""" +github_account = 'ncbi' + +toolchain = {'name': 'gompi', 'version': '2021b'} +toolchainopts = {'extra_cflags': '-lxml2 -lz -llzma'} + +source_urls = ['https://github.com/ncbi/sra-tools/archive/refs/tags/'] +sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +patches = ['SRA-Toolkit-%(version)s_fix-LD_LIBRARY_PATH.patch'] +checksums = [ + {'SRA-Toolkit-3.0.0.tar.gz': 'b6e8116ecb196b91d5ee404cc978a128eec9af24bdc96f57ff7ebfaf9059a760'}, + {'SRA-Toolkit-3.0.0_fix-LD_LIBRARY_PATH.patch': '80b764584e377150cbc706463ef2c72e517d1a3e7493f13e26d6e7875cd7d16a'}, +] + +builddependencies = [ + ('Perl', '5.34.0'), + ('Python', '3.9.6'), + ('CMake', '3.21.1'), + ('flex', '2.6.4'), + ('Bison', '3.7.6'), + ('Java', '11', '', SYSTEM), +] + +dependencies = [ + ('ncbi-vdb', '3.0.0'), + ('file', '5.41'), + ('HDF5', '1.12.1'), + ('libxml2', '2.9.10'), + ('Szip', '2.1.1'), + ('zlib', '1.2.11'), + ('XZ', '5.2.5'), + ('bzip2', '1.0.8'), + ('gzip', '1.10'), +] + +# Add addtional libraries needed to statically link HDF5 from EB +preconfigopts = "sed -i 's/-Wl,-Bstatic -lhdf5 -Wl,-Bdynamic/-lhdf5 -Wl,-Bdynamic " +preconfigopts += "-lmpi -lsz -lz -llzma -lpthread -licucore -lm /' setup/konfigure.perl && " + +# Change default build directory and add paths to dependencies in EB +configopts = '--build-prefix=%(builddir)s --with-magic-prefix=$EBROOTFILE ' +configopts += '--with-hdf5-prefix=$EBROOTHDF5 --with-xml2-prefix=$EBROOTLIBXML2 ' +configopts += '--with-ncbi-vdb-prefix=$EBROOTNCBIMINVDB' + +# Replace hardcoded optimization flags with flags from EB +prebuildopts = "sed -i 's/-sm/-sm -lmpi -lsz/' tools/pacbio-load/Makefile && " +prebuildopts += "find build/ -name \"ld*.sh\" -exec sed -i " +prebuildopts += "'s/-lxml2/-lxml2 -lz -llzma -lpthread -licucore -lm /g' {} + && " +prebuildopts += "find build/ -name \"Makefile*\" -exec sed -i 's/-O3/$(EBFLAGS)/g' {} + && " +prebuildopts += 'export EBFLAGS="$CFLAGS" && ' + +# Replace hardcoded optimization flags with flags from EB +preinstallopts = 'EBFLAGS="$CFLAGS" ' + +local_bin = ['abi-dump', 'abi-load', 'align-info', 'bam-load', 'cache-mgr', 'cg-load', 'copycat', 'fasterq-dump', + 'fastq-dump', 'fastq-load', 'helicos-load', 'illumina-dump', 'illumina-load', 'kar', 'kdbmeta', + 'latf-load', 'magic', 'pacbio-load', 'prefetch', 'rcexplain', 'sam-dump', 'sff-dump', 'sff-load', + 'srapath', 'sra-pileup', 'sra-sort', 'sra-stat', 'sratools', 'srf-load', 'test-sra', 'vdb-config', + 'vdb-copy', 'vdb-decrypt', 'vdb-dump', 'vdb-encrypt', 'vdb-get', 'vdb-lock', 'vdb-passwd', 'vdb-unlock', + 'vdb-validate'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_bin] + + ['include/ncbi-vdb/NGS.hpp'], + 'dirs': [] +} + +sanity_check_commands = [ + "abi-dump --help", + "kar --help", + "sra-sort --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0_fix-LD_LIBRARY_PATH.patch b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0_fix-LD_LIBRARY_PATH.patch new file mode 100644 index 00000000000..c43e9026374 --- /dev/null +++ b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.0_fix-LD_LIBRARY_PATH.patch @@ -0,0 +1,35 @@ +appending to LD_LIBRARY_PATH, rather than rewriting it +updated: Denis Kristak (INUITS) +diff -ruN sra-tools-3.0.0.orig/build/ld.linux.dlib.sh sra-tools-3.0.0/build/ld.linux.dlib.sh +--- sra-tools-3.0.0.orig/build/ld.linux.dlib.sh 2022-02-10 14:00:25.000000000 -0800 ++++ sra-tools-3.0.0/build/ld.linux.dlib.sh 2022-08-18 12:09:51.955470000 -0700 +@@ -83,8 +83,7 @@ + done + + # update LD_LIBRARY_PATH +- unset LD_LIBRARY_PATH +- export LD_LIBRARY_PATH="$LDIRS:$XDIRS" ++ export LD_LIBRARY_PATH="$LDIRS:$XDIRS:$LD_LIBRARY_PATH" + + # tack on libraries, finding as we go + for LIB in $LIBS +@@ -308,4 +307,4 @@ + echo "$MSG" >> $LOGFILE + + "$BUILD_DIR/scm-collect.sh" "$OBJS" "$SLIBS" | sort -u > "$TARG.md5" +-fi +\ No newline at end of file ++fi +diff -ruN sra-tools-3.0.0.orig/build/ld.linux.exe.sh sra-tools-3.0.0/build/ld.linux.exe.sh +--- sra-tools-3.0.0.orig/build/ld.linux.exe.sh 2022-02-10 14:00:25.000000000 -0800 ++++ sra-tools-3.0.0/build/ld.linux.exe.sh 2022-08-18 12:10:58.180786000 -0700 +@@ -96,8 +96,7 @@ + done + + # update LD_LIBRARY_PATH +- unset LD_LIBRARY_PATH +- export LD_LIBRARY_PATH="$LDIRS:$XDIRS" ++ export LD_LIBRARY_PATH="$LDIRS:$XDIRS:$LD_LIBRARY_PATH" + + # tack on libraries, finding as we go + for LIB in $LIBS \ No newline at end of file diff --git a/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3-gompi-2022a.eb b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3-gompi-2022a.eb new file mode 100644 index 00000000000..a7423e09e62 --- /dev/null +++ b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3-gompi-2022a.eb @@ -0,0 +1,71 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'CMakeMake' + +name = 'SRA-Toolkit' +version = '3.0.3' + +homepage = 'https://github.com/ncbi/sra-tools' +description = """The SRA Toolkit, and the source-code SRA System Development + Kit (SDK), will allow you to programmatically access data housed within SRA + and convert it from the SRA format""" +github_account = 'ncbi' + +toolchain = {'name': 'gompi', 'version': '2022a'} +toolchainopts = {'extra_cflags': '-DH5_USE_110_API'} + +source_urls = ['https://github.com/ncbi/sra-tools/archive/refs/tags/'] +sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +patches = ["SRA-Toolkit-3.0.3_fix-ngs-doc-jar-build.patch"] +checksums = [ + {'SRA-Toolkit-3.0.3.tar.gz': 'ea4b9a4b2e6e40e6b2bf36b01eb8df2b50280ef9dcdc66b504c1d1296600afbd'}, + {'SRA-Toolkit-3.0.3_fix-ngs-doc-jar-build.patch': + 'e21861b114269593e73b2415137bc4f016f98c5a2e02b5e626fadad7d01c754e'}, +] + +builddependencies = [ + ('CMake', '3.23.1'), + ('flex', '2.6.4'), + ('Bison', '3.8.2'), + ('Perl', '5.34.1', '-minimal'), + ('Python', '3.10.4', '-bare'), +] + +dependencies = [ + ('Java', '11', '', SYSTEM), + ('OpenSSL', '1.1', '', SYSTEM), + ('ncbi-vdb', '3.0.2'), + ('bzip2', '1.0.8'), + ('file', '5.43'), + ('HDF5', '1.12.2'), + ('libxml2', '2.9.13'), + ('zlib', '1.2.12'), +] + +configopts = '-DVDB_INCDIR="$EBROOTNCBIMINVDB/include" -DVDB_LIBDIR="$EBROOTNCBIMINVDB/lib" ' +configopts += '-DBUILD_TOOLS_LOADERS=ON -DBUILD_TOOLS_INTERNAL=ON' + +_sra_bin = [ + 'abi-dump', 'abi-load', 'align-info', 'bam-load', 'cache-mgr', 'cg-load', 'copycat', 'fasterq-dump', 'fastq-dump', + 'fastq-load', 'helicos-load', 'illumina-dump', 'illumina-load', 'kar', 'kdbmeta', 'latf-load', 'pacbio-load', + 'prefetch', 'rcexplain', 'sam-dump', 'sff-dump', 'sff-load', 'srapath', 'sra-pileup', 'sra-sort', 'sra-stat', + 'sratools', 'srf-load', 'test-sra', 'vdb-config', 'vdb-copy', 'vdb-decrypt', 'vdb-dump', 'vdb-encrypt', 'vdb-lock', + 'vdb-unlock', 'vdb-validate', +] + +_ngs_libs = ['libncbi-ngs.a', 'libncbi-ngs-c++.a', 'libncbi-ngs.%s' % SHLIB_EXT, + 'libngs-c++.a', 'libngs-c++.%s' % SHLIB_EXT] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in _sra_bin] + ['lib/%s' % l for l in _ngs_libs], + 'dirs': ['jar', 'include/ncbi-vdb', 'include/ngs'] +} + +sanity_check_commands = [ + "abi-dump --help", + "kar --help", + "sra-sort --help", +] + +modextrapaths = {'CLASSPATH': 'jar/ngs-java.jar'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3_fix-ngs-doc-jar-build.patch b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3_fix-ngs-doc-jar-build.patch new file mode 100644 index 00000000000..f39ee2864ab --- /dev/null +++ b/easybuild/easyconfigs/s/SRA-Toolkit/SRA-Toolkit-3.0.3_fix-ngs-doc-jar-build.patch @@ -0,0 +1,34 @@ +Remove non-existing obj directory from the working directory path of ngs-doc_javadoc +see issue https://github.com/ncbi/sra-tools/issues/771 +author: Alex Domingo (Vrije Universiteit Brussel) +diff -Nru sra-tools-3.0.3.orig/ngs/ngs-java/CMakeLists.txt sra-tools-3.0.3/ngs/ngs-java/CMakeLists.txt +--- sra-tools-3.0.3.orig/ngs/ngs-java/CMakeLists.txt 2023-02-09 01:06:27.885993000 +0100 ++++ sra-tools-3.0.3/ngs/ngs-java/CMakeLists.txt 2023-02-09 01:10:51.430171000 +0100 +@@ -140,17 +140,12 @@ + set(SRC_FILES "${SRC_FILES} ${f}") + endforeach() + +- if( ${OS} STREQUAL "windows" ) +- set( NGS_JAVADOC_DIR ${TARGDIR} ) +- else() +- set( NGS_JAVADOC_DIR ${TARGDIR}/obj ) +- endif() + if ( Java_JAR_EXECUTABLE AND NOT (${OS} STREQUAL "windows") ) + add_custom_target( + ngs-doc-jar ALL COMMAND + bash -c "${Java_JAR_EXECUTABLE} -cf ${CMAKE_JAR_OUTPUT_DIRECTORY}/ngs-doc.jar ." + DEPENDS ngs-doc_javadoc +- WORKING_DIRECTORY "${NGS_JAVADOC_DIR}/ngs/ngs-java/javadoc/ngs-doc" ++ WORKING_DIRECTORY "${TARGDIR}/ngs/ngs-java/javadoc/ngs-doc" + ) + install( FILES ${CMAKE_JAR_OUTPUT_DIRECTORY}/ngs-doc.jar DESTINATION ${CMAKE_INSTALL_PREFIX}/jar/ ) + +@@ -166,7 +161,7 @@ + ngs-doc-jar ALL COMMAND + "${Java_JAR_EXECUTABLE}" -cf "${CMAKE_JAR_OUTPUT_DIRECTORY}/ngs-doc.jar" . + DEPENDS ngs-doc_javadoc +- WORKING_DIRECTORY "${NGS_JAVADOC_DIR}/ngs/ngs-java/javadoc/ngs-doc" ++ WORKING_DIRECTORY "${TARGDIR}/ngs/ngs-java/javadoc/ngs-doc" + ) + install( FILES ${CMAKE_JAR_OUTPUT_DIRECTORY}/ngs-doc.jar DESTINATION ${CMAKE_INSTALL_PREFIX}/jar/ ) + diff --git a/easybuild/easyconfigs/s/SSW/SSW-1.2.4-GCCcore-10.3.0.eb b/easybuild/easyconfigs/s/SSW/SSW-1.2.4-GCCcore-10.3.0.eb new file mode 100644 index 00000000000..38ed30716b3 --- /dev/null +++ b/easybuild/easyconfigs/s/SSW/SSW-1.2.4-GCCcore-10.3.0.eb @@ -0,0 +1,50 @@ +# Author: Jasper Grimm (UoY) + +easyblock = 'MakeCp' + +name = 'SSW' +version = '1.2.4' + +homepage = 'https://github.com/mengyao/Complete-Striped-Smith-Waterman-Library' +description = """SSW is a fast implementation of the Smith-Waterman algorithm, which uses the + Single-Instruction Multiple-Data (SIMD) instructions to parallelize the algorithm at the + instruction level. SSW library provides an API that can be flexibly used by programs written in + C, C++ and other languages. We also provide a software that can do protein and genome alignment + directly. Current version of our implementation is ~50 times faster than an ordinary + Smith-Waterman. It can return the Smith-Waterman score, alignment location and traceback path + (cigar) of the optimal alignment accurately; and return the sub-optimal alignment score and + location heuristically. +""" + +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} + +source_urls = ['https://github.com/mengyao/Complete-Striped-Smith-Waterman-Library/archive'] +sources = ['v%(version)s.tar.gz'] +patches = ['%(name)s-1.2.4_build-cpp-lib.patch'] +checksums = [ + 'a87b1904368bffe051ab6ea538543ec1520473a5d6d94204bd6fa8e39d0cf336', # v1.2.4.tar.gz + '1513b57036d671e84921c46f24699f9d4bfc8e587811498d72c19c64942320c5', # SSW-1.2.4_build-cpp-lib.patch +] + +builddependencies = [('binutils', '2.36.1')] + +dependencies = [('zlib', '1.2.11')] + +start_dir = 'src' + +buildopts = 'default' + +files_to_copy = [ + (['ssw_test'], 'bin'), + (['*.%s*' % SHLIB_EXT], 'lib'), + (['*.h'], 'include/ssw'), +] + +sanity_check_paths = { + 'files': ['bin/ssw_test', 'lib/libssw.%s' % SHLIB_EXT], + 'dirs': [], +} + +sanity_check_commands = ["ssw_test 2>&1 | grep 'Usage:'"] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/SSW/SSW-1.2.4_build-cpp-lib.patch b/easybuild/easyconfigs/s/SSW/SSW-1.2.4_build-cpp-lib.patch new file mode 100644 index 00000000000..52132023a07 --- /dev/null +++ b/easybuild/easyconfigs/s/SSW/SSW-1.2.4_build-cpp-lib.patch @@ -0,0 +1,88 @@ +Patch created by Jasper Grimm (UoY) +Updated by Sebastien Moretti (SIB) +Fix typo (JAVA_INLCUDES -> JAVA_INCLUDES) +Build dynamic library as well as static +Add ssw_cpp.* to library targets +Respect CPPFLAGS +--- SSW.orig/src/Makefile 2022-05-23 16:00:57.000000000 +0200 ++++ SSW/src/Makefile 2022-11-09 12:12:46.526022508 +0100 +@@ -1,46 +1,49 @@ +-CC = gcc +-CXX = g++ +-CFLAGS += -Wall -pipe -O2 ++CC ?= gcc ++CXX ?= g++ ++#CFLAGS += -Wall -pipe -O2 + #CFLAGS += -Wall -pipe -g -fsanitize=address # for debug +-CXXFLAGS := $(CFLAGS) ++#CXXFLAGS := $(CFLAGS) + LOBJS = ssw.o + LCPPOBJS = ssw_cpp.o + PROG = ssw_test +-LIB = libssw.so ++SOVERSION = 0 ++LIB = libssw.so.$(SOVERSION) + EXAMPLE = example_c + EXAMPLE_CPP = example_cpp + JAVA_JAR = ssw.jar + JAVA_LIB = libsswjni.so +-JAVA_INLCUDES = -I$(JAVA_HOME)/include -I$(JAVA_HOME)/include/linux ++JAVA_INCLUDES = -I"$(JAVA_HOME)/include" -I"$(JAVA_HOME)/include/linux" + JAVA_OBJ = ssw/Aligner.class ssw/Alignment.class ssw/Example.class + + .PHONY: all default java clean + +-default: $(PROG) $(EXAMPLE) $(EXAMPLE_CPP) $(LIB) ++default: $(PROG) $(EXAMPLE) $(EXAMPLE_CPP) $(LIB) + core: $(PROG) + java: java_home $(JAVA_JAR) $(JAVA_LIB) + all: default java + +-$(LIB): ssw.c ssw.h +- $(CC) $(CFLAGS) -fPIC -shared -rdynamic -o $@ $< ++$(LIB): ssw.c ssw.h ssw_cpp.h ssw_cpp.cpp ++ $(CXX) $(CPPFLAGS) $(CXXFLAGS) -fPIC -shared -rdynamic -Wl,-soname,$(LIB) -o $@ $^ $(LDFLAGS) ++ ln -sf $(LIB) libssw.so + +-$(PROG): main.c kseq.h ++$(PROG): main.c kseq.h $(LIB) ++ $(CC) $(CPPFLAGS) $(CFLAGS) -o $@ main.c kseq.h -L. -lssw -lm -lz $(LDFLAGS) + + $(EXAMPLE): example.c + + ifdef __arm__ # (M1) +-$(PROG) $(EXAMPLE): $(LOBJS) +- $(CC) -o $@ $(filter-out %.h,$^) $(CFLAGS) $(LDFLAGS) -lm -lz -march=armv8-a+fp+simd+crypto+crc ++$(EXAMPLE): $(LOBJS) ++ $(CC) -o $@ $(filter-out %.h,$^) $(CPPFLAGS) $(CFLAGS) -lm -lz $(LDFLAGS) -march=armv8-a+fp+simd+crypto+crc + else # x86(Intel) +-$(PROG) $(EXAMPLE): $(LOBJS) +- $(CC) -o $@ $(filter-out %.h,$^) $(CFLAGS) $(LDFLAGS) -lm -lz ++$(EXAMPLE): $(LOBJS) ++ $(CC) -o $@ $(filter-out %.h,$^) $(CPPFLAGS) $(CFLAGS) -lm -lz $(LDFLAGS) + endif + + $(EXAMPLE_CPP): example.cpp $(LOBJS) $(LCPPOBJS) +- $(CXX) -o $@ $^ $(CXXFLAGS) $(LDFLAGS) -lm -lz ++ $(CXX) -o $@ $^ $(CPPFLAGS) $(CXXFLAGS) -lm -lz $(LDFLAGS) + + $(JAVA_LIB): sswjni.c ssw.c ssw.h +- $(CC) $(CFLAGS) $(JAVA_INLCUDES) -fPIC -shared -rdynamic -o $@ $< ssw.c ++ $(CC) $(CPPFLAGS) $(CFLAGS) $(JAVA_INCLUDES) -fPIC -shared -rdynamic -o $@ $< ssw.c $(LDFLAGS) + + $(JAVA_JAR): $(JAVA_OBJ) + jar cvfe $@ ssw.Example $^ +@@ -55,10 +58,10 @@ + endif + + ssw.o: ssw.c ssw.h +- $(CC) -c -o $@ $< $(CFLAGS) ++ $(CC) -c -o $@ $< $(CPPFLAGS) $(CFLAGS) + + ssw_cpp.o: ssw_cpp.cpp ssw_cpp.h ssw.h +- $(CXX) -c -o $@ $< $(CXXFLAGS) ++ $(CXX) -c -o $@ $< $(CPPFLAGS) $(CXXFLAGS) + + clean: +- -rm -f $(LOBJS) $(LCPPOBJS) $(PROG) $(LIB) $(EXAMPLE) $(EXAMPLE_CPP) $(JAVA_LIB) $(JAVA_JAR) $(JAVA_OBJ) *~ ++ -rm -f $(LOBJS) $(LCPPOBJS) $(PROG) $(LIB) $(EXAMPLE) $(EXAMPLE_CPP) $(JAVA_LIB) $(JAVA_JAR) $(JAVA_OBJ) *~ diff --git a/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008-r8.eb b/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008-r8.eb new file mode 100644 index 00000000000..503f868c691 --- /dev/null +++ b/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008-r8.eb @@ -0,0 +1,15 @@ +name = 'STAR-CCM+' +version = '18.02.008' +versionsuffix = '-r8' + +homepage = 'https://mdx.plm.automation.siemens.com/star-ccm-plus' +description = """STAR-CCM+ is a multiphysics computational fluid dynamics (CFD) software for the simulation of products +operating under real-world conditions.""" + +toolchain = SYSTEM + +download_instructions = 'Manually obtain tarball from Siemens' +sources = ['%%(name)s%%(version)s_01_linux-x86_64%s.tar.gz' % versionsuffix] +checksums = ['20b061fbf981a9e4ce1e6ebbb7d390bbc6f400f89076adf3441a3da39f98a87c'] + +moduleclass = 'cae' diff --git a/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008.eb b/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008.eb new file mode 100644 index 00000000000..0100c5c4d69 --- /dev/null +++ b/easybuild/easyconfigs/s/STAR-CCM+/STAR-CCM+-18.02.008.eb @@ -0,0 +1,14 @@ +name = 'STAR-CCM+' +version = '18.02.008' + +homepage = 'https://mdx.plm.automation.siemens.com/star-ccm-plus' +description = """STAR-CCM+ is a multiphysics computational fluid dynamics (CFD) software for the simulation of products +operating under real-world conditions.""" + +toolchain = SYSTEM + +download_instructions = 'Manually obtain tarball from Siemens' +sources = ['%(name)s%(version)s_01_linux-x86_64.tar.gz'] +checksums = ['4a9480952aef945d59452fc0a81e294e60d883539781ce989e159fdd963022a1'] + +moduleclass = 'cae' diff --git a/easybuild/easyconfigs/s/STAR/STAR-2.7.10b-GCC-11.3.0.eb b/easybuild/easyconfigs/s/STAR/STAR-2.7.10b-GCC-11.3.0.eb new file mode 100644 index 00000000000..4a34f49d8fe --- /dev/null +++ b/easybuild/easyconfigs/s/STAR/STAR-2.7.10b-GCC-11.3.0.eb @@ -0,0 +1,50 @@ +# Contribution from the NIHR Biomedical Research Centre +# Guy's and St Thomas' NHS Foundation Trust and King's College London +# Based on STAR-2.7.7a-GCC-10.2.0.eb +# uploaded by J. Sassmannshausen + +easyblock = 'MakeCp' + +name = 'STAR' +version = '2.7.10b' + +homepage = 'https://github.com/alexdobin/STAR' +description = "STAR aligns RNA-seq reads to a reference genome using uncompressed suffix arrays." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'openmp': True} + +github_account = 'alexdobin' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +patches = ['STAR-%(version)s_use-external-htslib.patch'] +checksums = [ + {'2.7.10b.tar.gz': '0d1b71de6c5be1c5d90b32130d2abcd5785a4fc7c1e9bf19cc391947f2dc46e5'}, + {'STAR-2.7.10b_use-external-htslib.patch': '1d8a24532a384b3065001c672e486b74094f162cb98829d2ec961401215de7da'}, +] + +dependencies = [ + ('HTSlib', '1.15.1'), + ('zlib', '1.2.12'), +] + +start_dir = 'source' + +buildopts = ' %(name)s && make %(name)slong' + +files_to_copy = [ + (['source/%(name)s', 'source/%(name)slong'], 'bin'), + 'CHANGES.md', 'doc', 'extras', 'LICENSE', 'README.md', 'RELEASEnotes.md', +] + +sanity_check_paths = { + 'files': ['bin/%(name)s', 'bin/%(name)slong'], + 'dirs': [], +} + +sanity_check_commands = [ + "STAR --help", + "STARlong --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/STAR/STAR-2.7.10b_use-external-htslib.patch b/easybuild/easyconfigs/s/STAR/STAR-2.7.10b_use-external-htslib.patch new file mode 100644 index 00000000000..414186f55fc --- /dev/null +++ b/easybuild/easyconfigs/s/STAR/STAR-2.7.10b_use-external-htslib.patch @@ -0,0 +1,111 @@ +Use external HTSlib from EasyBuild environment +see also PR https://github.com/alexdobin/STAR/pull/1586 +author: Alex Domingo (Vrije Univeristeit Brussel) +diff -Nru STAR-2.7.10b.orig/source/bam_cat.c STAR-2.7.10b/source/bam_cat.c +--- STAR-2.7.10b.orig/source/bam_cat.c 2023-02-21 14:44:38.187161000 +0100 ++++ STAR-2.7.10b/source/bam_cat.c 2023-02-21 14:46:21.311793000 +0100 +@@ -52,8 +52,8 @@ + #include + #include + +-#include "htslib/htslib/bgzf.h" +-#include "htslib/htslib/sam.h" ++#include "htslib/bgzf.h" ++#include "htslib/sam.h" + #include + + #define BUF_SIZE 0x10000 +diff -Nru STAR-2.7.10b.orig/source/bam_cat.h STAR-2.7.10b/source/bam_cat.h +--- STAR-2.7.10b.orig/source/bam_cat.h 2023-02-21 14:44:38.186786000 +0100 ++++ STAR-2.7.10b/source/bam_cat.h 2023-02-21 14:46:11.808189000 +0100 +@@ -1,7 +1,7 @@ + #ifndef CODE_bam_cat + #define CODE_bam_cat + +-#include "htslib/htslib/sam.h" ++#include "htslib/sam.h" + + int bam_cat(int nfn, char * const *fn, const bam_hdr_t *h, const char* outbam); + +diff -Nru STAR-2.7.10b.orig/source/BAMfunctions.cpp STAR-2.7.10b/source/BAMfunctions.cpp +--- STAR-2.7.10b.orig/source/BAMfunctions.cpp 2023-02-21 14:44:38.227596000 +0100 ++++ STAR-2.7.10b/source/BAMfunctions.cpp 2023-02-21 14:46:37.915155000 +0100 +@@ -1,5 +1,5 @@ + #include "BAMfunctions.h" +-#include "htslib/htslib/kstring.h" ++#include "htslib/kstring.h" + + + string bam_cigarString (bam1_t *b) {//output CIGAR string +diff -Nru STAR-2.7.10b.orig/source/bamRemoveDuplicates.cpp STAR-2.7.10b/source/bamRemoveDuplicates.cpp +--- STAR-2.7.10b.orig/source/bamRemoveDuplicates.cpp 2023-02-21 14:44:38.193941000 +0100 ++++ STAR-2.7.10b/source/bamRemoveDuplicates.cpp 2023-02-21 14:46:30.200913252 +0100 +@@ -1,7 +1,7 @@ + #include + #include "bamRemoveDuplicates.h" + #include +-#include "htslib/htslib/sam.h" ++#include "htslib/sam.h" + #include "IncludeDefine.h" + #include SAMTOOLS_BGZF_H + #include "ErrorWarning.h" +diff -Nru STAR-2.7.10b.orig/source/IncludeDefine.h STAR-2.7.10b/source/IncludeDefine.h +--- STAR-2.7.10b.orig/source/IncludeDefine.h 2023-02-21 14:44:38.231926000 +0100 ++++ STAR-2.7.10b/source/IncludeDefine.h 2023-02-21 14:46:49.536916000 +0100 +@@ -30,8 +30,8 @@ + #define ERROR_OUT string ( __FILE__ ) +":"+ to_string ( (uint) __LINE__ ) +":"+ string ( __FUNCTION__ ) + + //external libs +-#define SAMTOOLS_BGZF_H "htslib/htslib/bgzf.h" +-#define SAMTOOLS_SAM_H "htslib/htslib/sam.h" ++#define SAMTOOLS_BGZF_H "htslib/bgzf.h" ++#define SAMTOOLS_SAM_H "htslib/sam.h" + + using namespace std; + +diff -Nru STAR-2.7.10b.orig/source/Makefile STAR-2.7.10b/source/Makefile +--- STAR-2.7.10b.orig/source/Makefile 2023-02-21 14:44:38.183938000 +0100 ++++ STAR-2.7.10b/source/Makefile 2023-02-21 14:45:47.871479235 +0100 +@@ -12,8 +12,8 @@ + CXX ?= g++ + + # pre-defined flags +-LDFLAGS_shared := -pthread -Lhtslib -Bstatic -lhts -Bdynamic -lz +-LDFLAGS_static := -static -static-libgcc -pthread -Lhtslib -lhts -lz ++LDFLAGS_shared := -pthread -L$(EBROOTHTSLIB)/lib -Bstatic -lhts -Bdynamic -lz ++LDFLAGS_static := -static -static-libgcc -pthread -L$(EBROOTHTSLIB)/lib -lhts -lz + LDFLAGS_Mac :=-pthread -lz htslib/libhts.a + LDFLAGS_Mac_static :=-pthread -lz -static-libgcc htslib/libhts.a + LDFLAGS_gdb := $(LDFLAGS_shared) +@@ -131,7 +131,7 @@ + ifneq ($(MAKECMDGOALS),clean_solo) + ifneq ($(MAKECMDGOALS),STARforMac) + ifneq ($(MAKECMDGOALS),STARforMacGDB) +-Depend.list: $(SOURCES) parametersDefault.xxd htslib ++Depend.list: $(SOURCES) parametersDefault.xxd + echo $(SOURCES) + 'rm' -f ./Depend.list + $(CXX) $(CXXFLAGS_common) -MM $^ >> Depend.list +diff -Nru STAR-2.7.10b.orig/source/signalFromBAM.h STAR-2.7.10b/source/signalFromBAM.h +--- STAR-2.7.10b.orig/source/signalFromBAM.h 2023-02-21 14:44:38.178725000 +0100 ++++ STAR-2.7.10b/source/signalFromBAM.h 2023-02-21 14:46:04.073689000 +0100 +@@ -1,6 +1,6 @@ + #ifndef CODE_signalFromBAM + #define CODE_signalFromBAM +-#include "htslib/htslib/sam.h" ++#include "htslib/sam.h" + #include + #include + #include "Stats.h" +diff -Nru STAR-2.7.10b.orig/source/STAR.cpp STAR-2.7.10b/source/STAR.cpp +--- STAR-2.7.10b.orig/source/STAR.cpp 2023-02-21 14:44:38.241555000 +0100 ++++ STAR-2.7.10b/source/STAR.cpp 2023-02-21 14:46:59.073420225 +0100 +@@ -30,7 +30,7 @@ + + #include "twoPassRunPass1.h" + +-#include "htslib/htslib/sam.h" ++#include "htslib/sam.h" + #include "parametersDefault.xxd" + + void usage(int usageType) { diff --git a/easybuild/easyconfigs/s/STREAM/STREAM-5.10-GCC-11.3.0.eb b/easybuild/easyconfigs/s/STREAM/STREAM-5.10-GCC-11.3.0.eb new file mode 100644 index 00000000000..a8616f8d1a6 --- /dev/null +++ b/easybuild/easyconfigs/s/STREAM/STREAM-5.10-GCC-11.3.0.eb @@ -0,0 +1,39 @@ +easyblock = 'CmdCp' + +name = 'STREAM' +version = '5.10' + +homepage = 'https://www.cs.virginia.edu/stream/' +description = """The STREAM benchmark is a simple synthetic benchmark program that measures sustainable + memory bandwidth (in MB/s) and the corresponding computation rate for simple vector kernels.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'openmp': True} + +source_urls = ['https://www.cs.virginia.edu/stream/FTP/Code/'] +sources = [{'download_filename': '%(namelower)s.c', 'filename': 'stream-%(version)s.c', 'extract_cmd': "cp %s ."}] +checksums = ['a52bae5e175bea3f7832112af9c085adab47117f7d2ce219165379849231692b'] + +# 10 million array elements (1000 runs): requires ~224MB of memory +local_cmds = "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=10000000 -DNTIMES=1000 -o stream_1Kx10M; " +# 100 million array elements (1000 runs): requires ~2.2GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=100000000 -DNTIMES=1000 -o stream_1Kx100M; " +# 1 billion array elements (1000 runs): requires ~22.4 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=1000000000 -DNTIMES=1000 -o stream_1Kx1B; " +# 2.5 billion array elements (1000 runs): requires ~56 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=2500000000 -DNTIMES=1000 -o stream_1Kx2.5B; " +# 5 billion array elements (1000 runs): requires ~111 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=5000000000 -DNTIMES=1000 -o stream_1Kx5B; " + +cmds_map = [('stream-%(version)s.c', local_cmds)] + +files_to_copy = [(['stream_1Kx10M', 'stream_1Kx100M', 'stream_1Kx1B', 'stream_1Kx2.5B', 'stream_1Kx5B'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/stream_1Kx10M', 'bin/stream_1Kx100M', 'bin/stream_1Kx1B', 'bin/stream_1Kx2.5B', 'bin/stream_1Kx5B'], + 'dirs': [], +} + +tests = ['%(installdir)s/bin/stream_1Kx10M'] + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/STREAM/STREAM-5.10-intel-compilers-2022.2.1.eb b/easybuild/easyconfigs/s/STREAM/STREAM-5.10-intel-compilers-2022.2.1.eb new file mode 100644 index 00000000000..c2939d47766 --- /dev/null +++ b/easybuild/easyconfigs/s/STREAM/STREAM-5.10-intel-compilers-2022.2.1.eb @@ -0,0 +1,39 @@ +easyblock = 'CmdCp' + +name = 'STREAM' +version = '5.10' + +homepage = 'https://www.cs.virginia.edu/stream/' +description = """The STREAM benchmark is a simple synthetic benchmark program that measures sustainable + memory bandwidth (in MB/s) and the corresponding computation rate for simple vector kernels.""" + +toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'} +toolchainopts = {'openmp': True} + +source_urls = ['https://www.cs.virginia.edu/stream/FTP/Code/'] +sources = [{'download_filename': '%(namelower)s.c', 'filename': 'stream-%(version)s.c', 'extract_cmd': "cp %s ."}] +checksums = ['a52bae5e175bea3f7832112af9c085adab47117f7d2ce219165379849231692b'] + +# 10 million array elements (1000 runs): requires ~224MB of memory +local_cmds = "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=10000000 -DNTIMES=1000 -o stream_1Kx10M; " +# 100 million array elements (1000 runs): requires ~2.2GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=100000000 -DNTIMES=1000 -o stream_1Kx100M; " +# 1 billion array elements (1000 runs): requires ~22.4 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=1000000000 -DNTIMES=1000 -o stream_1Kx1B; " +# 2.5 billion array elements (1000 runs): requires ~56 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=2500000000 -DNTIMES=1000 -o stream_1Kx2.5B; " +# 5 billion array elements (1000 runs): requires ~111 GiB of memory +local_cmds += "$CC $CFLAGS %(source)s -mcmodel=large -DSTREAM_ARRAY_SIZE=5000000000 -DNTIMES=1000 -o stream_1Kx5B; " + +cmds_map = [('stream-%(version)s.c', local_cmds)] + +files_to_copy = [(['stream_1Kx10M', 'stream_1Kx100M', 'stream_1Kx1B', 'stream_1Kx2.5B', 'stream_1Kx5B'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/stream_1Kx10M', 'bin/stream_1Kx100M', 'bin/stream_1Kx1B', 'bin/stream_1Kx2.5B', 'bin/stream_1Kx5B'], + 'dirs': [], +} + +tests = ['%(installdir)s/bin/stream_1Kx10M'] + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/STRique/STRique-0.4.2-foss-2021b.eb b/easybuild/easyconfigs/s/STRique/STRique-0.4.2-foss-2021b.eb index 795b2a954b2..69fdbfcbd24 100644 --- a/easybuild/easyconfigs/s/STRique/STRique-0.4.2-foss-2021b.eb +++ b/easybuild/easyconfigs/s/STRique/STRique-0.4.2-foss-2021b.eb @@ -26,7 +26,7 @@ dependencies = [ ('scikit-image', '0.19.1'), ] -local_preconfigopts = "sed -i -e '/\ +# License:: GLPv2 +# +# Notes:: +## +# Contribution from the NIHR Biomedical Research Centre +# Guy's and St Thomas' NHS Foundation Trust and King's College London +# uploaded by J. Sassmannshausen +# Thanks to people like Simon Brandord, Mikael Oehmann and Kenneth Hoste +# for their help with the ICE + +easyblock = 'CMakeMake' + +name = 'Salmon' +version = '1.9.0' + +homepage = 'https://github.com/COMBINE-lab/salmon' +description = """Salmon is a wicked-fast program to produce a highly-accurate, + transcript-level quantification estimates from RNA-seq data.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +github_account = 'COMBINE-lab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['450d953a5c43fe63fd745733f478d3fbaf24d926cb52731fd38ee21c4990d613'] + +builddependencies = [ + ('CMake', '3.23.1'), + ('pkgconf', '1.8.0'), + ('jemalloc', '5.2.1'), + ('Cereal', '1.3.0', '', SYSTEM), +] + +dependencies = [ + ('Boost', '1.79.0'), + ('tbb', '2021.5.0'), + ('cURL', '7.83.0'), + ('libiconv', '1.17'), + ('bzip2', '1.0.8'), + ('XZ', '5.2.5'), + ('zlib', '1.2.12'), +] + +# Disable link-time optimizations (-flto) because it triggers a segfault/internal compiler error (ICE) +# this issue might magically disappear in future versions of Salmon or GCC +# see https://github.com/COMBINE-lab/salmon/issues/778 +configopts = '-DJEMALLOC_ROOT=$EBROOTJEMALLOC -DNO_IPO=1' + +runtest = 'test' + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'] + ['lib/lib%s.a' % x for x in ['graphdump', 'ntcard', 'salmon_core', 'twopaco']], + 'dirs': [], +} + +sanity_check_commands = ["salmon --help"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/Scalasca/Scalasca-2.6.1-gompi-2022a.eb b/easybuild/easyconfigs/s/Scalasca/Scalasca-2.6.1-gompi-2022a.eb new file mode 100644 index 00000000000..0169c602509 --- /dev/null +++ b/easybuild/easyconfigs/s/Scalasca/Scalasca-2.6.1-gompi-2022a.eb @@ -0,0 +1,52 @@ +## +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# Copyright:: Copyright 2013-2019 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# Robert Mijakovic +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +easyblock = 'EB_Score_minus_P' + +name = 'Scalasca' +version = '2.6.1' + +homepage = 'https://www.scalasca.org/' +description = """ + Scalasca is a software tool that supports the performance optimization of + parallel programs by measuring and analyzing their runtime behavior. The + analysis identifies potential performance bottlenecks -- in particular + those concerning communication and synchronization -- and offers guidance + in exploring their causes. +""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +source_urls = ['https://apps.fz-juelich.de/scalasca/releases/scalasca/%(version_major_minor)s/dist'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['a0dbc3de82a6c0fe598de9e340513cff2882c199410a632d3a7f073ba921c7e7'] + +builddependencies = [ + ('CubeWriter', '4.8'), +] + +dependencies = [ + ('CubeGUI', '4.8'), + ('CubeLib', '4.8'), + ('OTF2', '3.0.2'), + ('Score-P', '8.0'), +] + +sanity_check_paths = { + 'files': ['bin/scalasca', 'lib/libpearl.replay.a'], + 'dirs': [], +} + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scalasca/patterns'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb index 1f87241aa7b..d37d76cfc38 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb @@ -48,7 +48,7 @@ exts_list = [ ('pandas', '1.1.4', { 'checksums': ['a979d0404b135c63954dea79e6246c45dd45371a88631cdbb4877d844e6de3b6'], # strip out use of -Werror to avoid failing compilation due to Intel compiler warning - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, }), ('mpmath', '1.1.0', { 'checksums': ['fc17abe05fbab3382b61a123c398508183406fa132e0223874578e20946499f6'], diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intelcuda-2020b.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intelcuda-2020b.eb index 804efa8e745..d5dd17674e6 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intelcuda-2020b.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2020.11-intelcuda-2020b.eb @@ -48,7 +48,7 @@ exts_list = [ ('pandas', '1.1.4', { 'checksums': ['a979d0404b135c63954dea79e6246c45dd45371a88631cdbb4877d844e6de3b6'], # strip out use of -Werror to avoid failing compilation due to Intel compiler warning - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, }), ('mpmath', '1.1.0', { 'checksums': ['fc17abe05fbab3382b61a123c398508183406fa132e0223874578e20946499f6'], diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-foss-2021a.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-foss-2021a.eb index 7157731622e..2c0770da7e9 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-foss-2021a.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-foss-2021a.eb @@ -49,7 +49,7 @@ exts_list = [ 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], }), ('pandas', '1.2.4', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['649ecab692fade3cbfcf967ff936496b0cfba0af00a55dfaacd82bdda5cb2279'], }), ('mpmath', '1.2.1', { diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-gomkl-2021a.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-gomkl-2021a.eb index 89b95c194e8..3f0596710cc 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-gomkl-2021a.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-gomkl-2021a.eb @@ -55,7 +55,7 @@ exts_list = [ 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], }), ('pandas', '1.2.4', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['649ecab692fade3cbfcf967ff936496b0cfba0af00a55dfaacd82bdda5cb2279'], }), ('mpmath', '1.2.1', { diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2021a.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2021a.eb index aa048beb986..3deadeac9d6 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2021a.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2021a.eb @@ -55,7 +55,7 @@ exts_list = [ 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], }), ('pandas', '1.2.4', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['649ecab692fade3cbfcf967ff936496b0cfba0af00a55dfaacd82bdda5cb2279'], }), ('mpmath', '1.2.1', { diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-foss-2021b.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-foss-2021b.eb index ab9ea01f26a..46f9647ad26 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-foss-2021b.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-foss-2021b.eb @@ -57,7 +57,7 @@ exts_list = [ 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], }), ('pandas', '1.3.4', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['a2aa18d3f0b7d538e21932f637fbfe8518d085238b429e4790a35e1e44a96ffc'], }), ('mpmath', '1.2.1', { diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-intel-2021b.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-intel-2021b.eb index 737e076e2ed..87a1dfe3175 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-intel-2021b.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2021.10-intel-2021b.eb @@ -68,7 +68,7 @@ exts_list = [ 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], }), ('pandas', '1.3.4', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['a2aa18d3f0b7d538e21932f637fbfe8518d085238b429e4790a35e1e44a96ffc'], }), ('mpmath', '1.2.1', { diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022.05.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022.05.eb index b91dbcd6c46..e07fdee1c03 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022.05.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022.05.eb @@ -66,18 +66,15 @@ exts_list = [ 'checksums': ['1764a7f4ad58c558723c542847eb367ab0bbb6d880a4e5d5eef30a0ece5cecea'], }), ('pandas', '1.4.2', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['92bc1fc585f1463ca827b45535957815b7deb218c549b7c18402c322c7549a12'], }), ('mpmath', '1.2.1', { 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], }), - ('deap', '1.3.1', { - 'patches': ['deap-1.3.1_no_2to3.patch'], - 'checksums': [ - '11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f', # deap-1.3.1.tar.gz - '3fa9fac74b0750ac6667371ce0634c797d62d270c76eee9c258b55f4a5a5e689', # deap-1.3.1_no_2to3.patch - ], + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', }), ] diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022a.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022a.eb index 28d43bd947c..ce504e9607a 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022a.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-foss-2022a.eb @@ -69,18 +69,15 @@ exts_list = [ 'checksums': ['1764a7f4ad58c558723c542847eb367ab0bbb6d880a4e5d5eef30a0ece5cecea'], }), ('pandas', '1.4.2', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['92bc1fc585f1463ca827b45535957815b7deb218c549b7c18402c322c7549a12'], }), ('mpmath', '1.2.1', { 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], }), - ('deap', '1.3.1', { - 'patches': ['deap-1.3.1_no_2to3.patch'], - 'checksums': [ - '11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f', # deap-1.3.1.tar.gz - '3fa9fac74b0750ac6667371ce0634c797d62d270c76eee9c258b55f4a5a5e689', # deap-1.3.1_no_2to3.patch - ], + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', }), ] diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022.05.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022.05.eb index d6fbee5059b..06ad5e918f6 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022.05.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022.05.eb @@ -68,18 +68,15 @@ exts_list = [ 'checksums': ['1764a7f4ad58c558723c542847eb367ab0bbb6d880a4e5d5eef30a0ece5cecea'], }), ('pandas', '1.4.2', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['92bc1fc585f1463ca827b45535957815b7deb218c549b7c18402c322c7549a12'], }), ('mpmath', '1.2.1', { 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], }), - ('deap', '1.3.1', { - 'patches': ['deap-1.3.1_no_2to3.patch'], - 'checksums': [ - '11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f', # deap-1.3.1.tar.gz - '3fa9fac74b0750ac6667371ce0634c797d62d270c76eee9c258b55f4a5a5e689', # deap-1.3.1_no_2to3.patch - ], + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', }), ] diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022a.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022a.eb index c7dd812dcad..a07d23a7f56 100644 --- a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022a.eb +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2022.05-intel-2022a.eb @@ -68,18 +68,15 @@ exts_list = [ 'checksums': ['1764a7f4ad58c558723c542847eb367ab0bbb6d880a4e5d5eef30a0ece5cecea'], }), ('pandas', '1.4.2', { - 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + 'preinstallopts': """sed -i 's@extra_compile_args = \\["-Werror"\\]@extra_compile_args = []@g' setup.py && """, 'checksums': ['92bc1fc585f1463ca827b45535957815b7deb218c549b7c18402c322c7549a12'], }), ('mpmath', '1.2.1', { 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], }), - ('deap', '1.3.1', { - 'patches': ['deap-1.3.1_no_2to3.patch'], - 'checksums': [ - '11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f', # deap-1.3.1.tar.gz - '3fa9fac74b0750ac6667371ce0634c797d62d270c76eee9c258b55f4a5a5e689', # deap-1.3.1_no_2to3.patch - ], + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', }), ] diff --git a/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2023.02-gfbf-2022b.eb b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2023.02-gfbf-2022b.eb new file mode 100644 index 00000000000..f6d9d0f8045 --- /dev/null +++ b/easybuild/easyconfigs/s/SciPy-bundle/SciPy-bundle-2023.02-gfbf-2022b.eb @@ -0,0 +1,85 @@ +easyblock = 'PythonBundle' + +name = 'SciPy-bundle' +version = '2023.02' + +homepage = 'https://python.org/' +description = "Bundle of Python packages for scientific software" + +toolchain = {'name': 'gfbf', 'version': '2022b'} +toolchainopts = {'pic': True, 'lowopt': True} + +builddependencies = [ + ('hypothesis', '6.68.2'), + ('UnZip', '6.0'), + # scipy >= 1.9.0 uses Meson/Ninja + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('pkgconf', '1.9.3'), # required by scipy +] + +dependencies = [ + ('Python', '3.10.8'), + ('pybind11', '2.10.3'), # required by scipy +] + +use_pip = True + +# order is important! +exts_list = [ + ('numpy', '1.24.2', { + 'patches': ['numpy-1.22.3_disable-broken-override-test.patch'], + 'checksums': [ + {'numpy-1.24.2.tar.gz': '003a9f530e880cb2cd177cba1af7220b9aa42def9c4afc2a2fc3ee6be7eb2b22'}, + {'numpy-1.22.3_disable-broken-override-test.patch': + '9c589bb073b28b25ff45eb3c63c57966aa508dd8b318d0b885b6295271e4983c'}, + ], + }), + ('ply', '3.11', { + 'checksums': ['00c7c1aaa88358b9c765b6d3000c6eec0ba42abca5351b095321aef446081da3'], + }), + ('gast', '0.5.3', { + 'checksums': ['cfbea25820e653af9c7d1807f659ce0a0a9c64f2439421a7bba4f0983f532dea'], + }), + ('beniget', '0.4.1', { + 'checksums': ['75554b3b8ad0553ce2f607627dad3d95c60c441189875b98e097528f8e23ac0c'], + }), + ('pythran', '0.12.1', { + 'checksums': ['702c2701187cfb38f66c0c20cc85d04d0e156d260a8d92892da65947faa5360e'], + }), + ('scipy', '1.10.1', { + 'patches': [ + 'scipy-1.10.1_disable-tests.patch', + 'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch', + ], + 'checksums': [ + {'scipy-1.10.1.tar.gz': '2cf9dfb80a7b4589ba4c40ce7588986d6d5cebc5457cad2c2880f6bc2d42f3a5'}, + {'scipy-1.10.1_disable-tests.patch': '5d36d416fb7ea9297514c3988d9f506793e39dc4c0daedccf6733c3dd7e3dcc0'}, + {'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch': + '48177d6af51cf3e3d46aed8425807f0a65a498f7558f475032e0ad846559a23e'}, + ], + 'enable_slow_tests': True, + 'ignore_test_result': False, + }), + ('numexpr', '2.8.4', { + 'checksums': ['d5432537418d18691b9115d615d6daa17ee8275baef3edf1afbbf8bc69806147'], + }), + ('Bottleneck', '1.3.5', { + 'checksums': ['2c0d27afe45351f6f421893362621804fa7dea14fe29a78eaa52d4323f646de7'], + }), + ('pandas', '1.5.3', { + 'preinstallopts': "export PANDAS_CI=0 && ", + 'checksums': ['74a3fd7e5a7ec052f183273dc7b0acd3a863edf7520f5d3a1765c04ffdb3b0b1'], + }), + ('mpmath', '1.2.1', { + 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], + }), + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', + }), +] + +sanity_pip_check = True + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_disable-tests.patch b/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_disable-tests.patch new file mode 100644 index 00000000000..46ed2e2c0f5 --- /dev/null +++ b/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_disable-tests.patch @@ -0,0 +1,41 @@ +disable problematic tests +test_milp_timeout_16545 fails intermittently, known issue - see https://github.com/scipy/scipy/issues/17137 +test_hermitian_modes fails with order of magnitude difference +test_concatenate_int32_overflow fails if not enough memory is available +author: Kenneth Hoste (HPC-UGent) + Simon Branford (University of Birmingham) +diff -ru scipy-1.10.1.orig/scipy/optimize/tests/test_milp.py scipy-1.10.1/scipy/optimize/tests/test_milp.py +--- scipy-1.10.1.orig/scipy/optimize/tests/test_milp.py 1970-01-01 01:00:00.000000000 +0100 ++++ scipy-1.10.1/scipy/optimize/tests/test_milp.py 2023-02-25 15:43:57.780477222 +0100 +@@ -283,7 +283,7 @@ + @pytest.mark.timeout(360) + @pytest.mark.parametrize(["options", "msg"], [({"time_limit": 10}, _msg_time), + ({"node_limit": 1}, _msg_iter)]) +-def test_milp_timeout_16545(options, msg): ++def disabled_test_milp_timeout_16545(options, msg): + # Ensure solution is not thrown away if MILP solver times out + # -- see gh-16545 + rng = np.random.default_rng(5123833489170494244) +diff -ru scipy-1.10.1.orig/scipy/sparse/linalg/_eigen/arpack/tests/test_arpack.py scipy-1.10.1/scipy/sparse/linalg/_eigen/arpack/tests/test_arpack.py +--- scipy-1.10.1.orig/scipy/sparse/linalg/_eigen/arpack/tests/test_arpack.py 1970-01-01 01:00:00.000000000 +0100 ++++ scipy-1.10.1/scipy/sparse/linalg/_eigen/arpack/tests/test_arpack.py 2023-02-25 15:44:06.220493384 +0100 +@@ -418,7 +418,7 @@ + None, sigma, mattype, None, mode) + + +-def test_hermitian_modes(): ++def disabled_test_hermitian_modes(): + params = SymmetricParams() + k = 2 + symmetric = True +diff -ru scipy-1.10.1.orig/scipy/sparse/tests/test_construct.py scipy-1.10.1/scipy/sparse/tests/test_construct.py +--- scipy-1.10.1.orig/scipy/sparse/tests/test_construct.py 1970-01-01 01:00:00.000000000 +0100 ++++ scipy-1.10.1/scipy/sparse/tests/test_construct.py 2023-02-25 15:44:25.259531626 +0100 +@@ -446,7 +446,7 @@ + + @pytest.mark.slow + @pytest.mark.xfail_on_32bit("Can't create large array for test") +- def test_concatenate_int32_overflow(self): ++ def disable_test_concatenate_int32_overflow(self): + """ test for indptr overflow when concatenating matrices """ + check_free_memory(30000) + diff --git a/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch b/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch new file mode 100644 index 00000000000..c2a2f234e4e --- /dev/null +++ b/easybuild/easyconfigs/s/SciPy-bundle/scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch @@ -0,0 +1,15 @@ +also xfail test_maxiter_worsening for Python 3.10 on aarch64 +see also https://github.com/scipy/scipy/issues/13019 + https://github.com/scipy/scipy/pull/13022 +author: Kenneth Hoste (HPC-UGent) +diff -ru scipy-1.10.1.orig/scipy/sparse/linalg/_isolve/tests/test_iterative.py scipy-1.10.1/scipy/sparse/linalg/_isolve/tests/test_iterative.py +--- scipy-1.10.1.orig/scipy/sparse/linalg/_isolve/tests/test_iterative.py 1970-01-01 00:00:00.000000000 +0000 ++++ scipy-1.10.1/scipy/sparse/linalg/_isolve/tests/test_iterative.py 2023-02-25 17:18:12.432151563 +0000 +@@ -451,7 +451,7 @@ + + @pytest.mark.parametrize("solver", [ + pytest.param(gmres, marks=pytest.mark.xfail(platform.machine() == 'aarch64' +- and sys.version_info[1] == 9, ++ and sys.version_info[1] >= 9, + reason="gh-13019")), + qmr, + pytest.param(lgmres, marks=pytest.mark.xfail( diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompi-2019b.eb b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompi-2019b.eb new file mode 100644 index 00000000000..3dd96f49b75 --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompi-2019b.eb @@ -0,0 +1,62 @@ +## +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Copyright 2020 TU Dresden, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# Alexander Grund +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '6.0' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompi', 'version': '2019b'} + +source_urls = ['https://www.vi-hps.org/cms/upload/packages/scorep/'] +sources = ['scorep-%(version)s.tar.gz'] +patches = ['Score-P-6.0_no_PDT_for_CUDA.patch'] +checksums = [ + '5dc1023eb766ba5407f0b5e0845ec786e0021f1da757da737db1fb71fc4236b8', # scorep-6.0.tar.gz + '93e3fc5d19a89d14ce98fb772b4d9ddde4191df3ce321c9965602aa12d43fa93', # Score-P-6.0_no_PDT_for_CUDA.patch +] + +dependencies = [ + ('CubeLib', '4.4.4'), + ('CubeWriter', '4.4.3'), + # Unwinding/sampling support (optional): + ('libunwind', '1.3.1'), + ('OPARI2', '2.0.5'), + ('OTF2', '2.2'), + # Hardware counter support (optional): + ('PAPI', '6.0.0'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} +sanity_check_commands = ['scorep-config --help'] + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2019a.eb b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2019a.eb new file mode 100644 index 00000000000..5219154c233 --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2019a.eb @@ -0,0 +1,55 @@ +## +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# Copyright:: Copyright 2013-2019 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '6.0' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompic', 'version': '2019a'} + +source_urls = ['https://www.vi-hps.org/cms/upload/packages/scorep/'] +sources = ['scorep-%(version)s.tar.gz'] +checksums = [ + '5dc1023eb766ba5407f0b5e0845ec786e0021f1da757da737db1fb71fc4236b8', # scorep-6.0.tar.gz +] + +dependencies = [ + ('CubeLib', '4.4.4'), + ('CubeWriter', '4.4.3'), + # Unwinding/sampling support (optional): + ('libunwind', '1.3.1'), + ('OPARI2', '2.0.5'), + ('OTF2', '2.2'), + # Hardware counter support (optional): + ('PAPI', '5.7.0'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25'), +] + +configopts = '--enable-shared' + +sanity_check_paths = { + 'files': ['bin/scorep', 'include/scorep/SCOREP_User.h', + 'lib/libscorep_adapter_mpi_event.a', + 'lib/libscorep_adapter_mpi_event.%s' % SHLIB_EXT], + 'dirs': [], +} + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2020a.eb b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2020a.eb new file mode 100644 index 00000000000..53b2cfb994f --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-6.0-gompic-2020a.eb @@ -0,0 +1,64 @@ +## +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '6.0' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompic', 'version': '2020a'} + +source_urls = ['https://www.vi-hps.org/cms/upload/packages/scorep/'] +sources = ['scorep-%(version)s.tar.gz'] +patches = [ + 'Score-P-6.0_binutils_2.34_api_change.patch', + 'Score-P-6.0_no_PDT_for_CUDA.patch', +] +checksums = [ + '5dc1023eb766ba5407f0b5e0845ec786e0021f1da757da737db1fb71fc4236b8', # scorep-6.0.tar.gz + 'c64a3c0b666a75b114e29a48c8d1f5e420be3674a0fba2b37ecd50630ba2d45c', # Score-P-6.0_binutils_2.34_api_change.patch + '93e3fc5d19a89d14ce98fb772b4d9ddde4191df3ce321c9965602aa12d43fa93', # Score-P-6.0_no_PDT_for_CUDA.patch +] + +dependencies = [ + ('CubeLib', '4.4.4'), + ('CubeWriter', '4.4.3'), + # Unwinding/sampling support (optional): + ('libunwind', '1.3.1'), + ('OPARI2', '2.0.5'), + ('OTF2', '2.2'), + # Hardware counter support (optional): + ('PAPI', '6.0.0'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25.1'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'cuda_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-7.0-gompi-2020b.eb b/easybuild/easyconfigs/s/Score-P/Score-P-7.0-gompi-2020b.eb new file mode 100644 index 00000000000..f24cb4ef9f2 --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-7.0-gompi-2020b.eb @@ -0,0 +1,57 @@ +# # +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Copyright 2020 TU Dresden, Germany +# Authors:: Bernd Mohr +# Markus Geimer +# Alexander Grund +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +# # + +name = 'Score-P' +version = '7.0' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompi', 'version': '2020b'} + +source_urls = ['http://perftools.pages.jsc.fz-juelich.de/cicd/scorep/tags/scorep-%(version)s'] +sources = ['scorep-%(version)s.tar.gz'] +checksums = ['68f24a68eb6f94eaecf500e17448f566031946deab74f2cba072ee8368af0996'] + +dependencies = [ + ('CubeLib', '4.6'), + ('CubeWriter', '4.6'), + ('libunwind', '1.4.0'), + ('OPARI2', '2.0.6'), + ('OTF2', '2.3'), + # Hardware counter support (optional): + ('PAPI', '6.0.0'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} +sanity_check_commands = ['scorep-config --help'] + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-7.1-gompi-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/s/Score-P/Score-P-7.1-gompi-2021a-CUDA-11.3.1.eb index 9fc1ae2e8bb..e7734915457 100644 --- a/easybuild/easyconfigs/s/Score-P/Score-P-7.1-gompi-2021a-CUDA-11.3.1.eb +++ b/easybuild/easyconfigs/s/Score-P/Score-P-7.1-gompi-2021a-CUDA-11.3.1.eb @@ -46,7 +46,7 @@ dependencies = [ configopts = '--enable-shared' local_adapters = [ - 'compiler_event', 'compiler_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' + 'compiler_event', 'compiler_mgmt', 'cuda_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' ] sanity_check_paths = { 'files': diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b-CUDA-11.4.1.eb b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b-CUDA-11.4.1.eb new file mode 100644 index 00000000000..3d4041c3221 --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b-CUDA-11.4.1.eb @@ -0,0 +1,62 @@ +## +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Copyright 2020 TU Dresden, Germany +# Authors:: +# * Bernd Mohr +# * Markus Geimer +# * Alexander Grund +# * Robert Mijakovic +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '8.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompi', 'version': '2021b'} + +source_urls = ['https://perftools.pages.jsc.fz-juelich.de/cicd/scorep/tags/scorep-%(version)s'] +sources = ['scorep-%(version)s.tar.gz'] +checksums = ['4c0f34f20999f92ebe6ca1ff706d0846b8ce6cd537ffbedb49dfaef0faa66311'] + +dependencies = [ + ('CUDA', '11.4.1', '', SYSTEM), + ('UCX-CUDA', '1.11.2', versionsuffix), + ('CubeLib', '4.8'), + ('CubeWriter', '4.8'), + ('libunwind', '1.5.0'), + ('OPARI2', '2.0.7'), + ('OTF2', '3.0.2'), + # Hardware counter support (optional): + ('PAPI', '6.0.0.1'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25.1'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'cuda_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} +sanity_check_commands = ['scorep-config --help'] + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b.eb b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b.eb new file mode 100644 index 00000000000..1ccef10d1bb --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2021b.eb @@ -0,0 +1,59 @@ +## +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Copyright 2020 TU Dresden, Germany +# Authors:: +# * Bernd Mohr +# * Markus Geimer +# * Alexander Grund +# * Robert Mijakovic +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '8.0' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompi', 'version': '2021b'} + +source_urls = ['https://perftools.pages.jsc.fz-juelich.de/cicd/scorep/tags/scorep-%(version)s'] +sources = ['scorep-%(version)s.tar.gz'] +checksums = ['4c0f34f20999f92ebe6ca1ff706d0846b8ce6cd537ffbedb49dfaef0faa66311'] + +dependencies = [ + ('CubeLib', '4.8'), + ('CubeWriter', '4.8'), + ('libunwind', '1.5.0'), + ('OPARI2', '2.0.7'), + ('OTF2', '3.0.2'), + # Hardware counter support (optional): + ('PAPI', '6.0.0.1'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25.1'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} +sanity_check_commands = ['scorep-config --help'] + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..e16a1e6fc6d --- /dev/null +++ b/easybuild/easyconfigs/s/Score-P/Score-P-8.0-gompi-2022a-CUDA-11.7.0.eb @@ -0,0 +1,62 @@ +## +# Copyright:: Copyright 2013-2020 Juelich Supercomputing Centre, Germany +# Copyright 2020 TU Dresden, Germany +# Authors:: +# * Bernd Mohr +# * Markus Geimer +# * Alexander Grund +# * Robert Mijakovic +# License:: 3-clause BSD +# +# This work is based on experiences from the UNITE project +# http://apps.fz-juelich.de/unite/ +## + +name = 'Score-P' +version = '8.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.score-p.org' +description = """ + The Score-P measurement infrastructure is a highly scalable and easy-to-use + tool suite for profiling, event tracing, and online analysis of HPC + applications. +""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +source_urls = ['https://perftools.pages.jsc.fz-juelich.de/cicd/scorep/tags/scorep-%(version)s'] +sources = ['scorep-%(version)s.tar.gz'] +checksums = ['4c0f34f20999f92ebe6ca1ff706d0846b8ce6cd537ffbedb49dfaef0faa66311'] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('UCX-CUDA', '1.12.1', versionsuffix), + ('CubeLib', '4.8'), + ('CubeWriter', '4.8'), + ('libunwind', '1.6.2'), + ('OPARI2', '2.0.7'), + ('OTF2', '3.0.2'), + # Hardware counter support (optional): + ('PAPI', '7.0.0'), + # PDT source-to-source instrumentation support (optional): + ('PDT', '3.25.1'), +] + +configopts = '--enable-shared' + +local_adapters = [ + 'compiler_event', 'compiler_mgmt', 'cuda_mgmt', 'mpi_event', 'mpi_mgmt', 'opari2_mgmt', 'user_event', 'user_mgmt' +] +sanity_check_paths = { + 'files': + ['bin/scorep', 'include/scorep/SCOREP_User.h'] + + ['lib/libscorep_adapter_%s.%s' % (a, e) for a in local_adapters for e in ('a', SHLIB_EXT)], + 'dirs': [], +} +sanity_check_commands = ['scorep-config --help'] + +# Ensure that local metric documentation is found by CubeGUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scorep/profile'} + +moduleclass = 'perf' diff --git a/easybuild/easyconfigs/s/SeaView/SeaView-5.0.5-GCCcore-11.2.0.eb b/easybuild/easyconfigs/s/SeaView/SeaView-5.0.5-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..73a13c69dbf --- /dev/null +++ b/easybuild/easyconfigs/s/SeaView/SeaView-5.0.5-GCCcore-11.2.0.eb @@ -0,0 +1,39 @@ +easyblock = 'MakeCp' + +name = 'SeaView' +version = '5.0.5' + +homepage = 'https://doua.prabi.fr/software/seaview' +description = """SeaView is a multiplatform, graphical user interface for multiple sequence alignment + and molecular phylogeny.""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['ftp://pbil.univ-lyon1.fr/pub/mol_phylogeny/%(namelower)s/archive'] +sources = ['%(namelower)s_%(version)s.tar.gz'] +checksums = ['ce8f5e98ba47883bfa91e91bc79e4d3a26f158dd9983b5e78331a452a4b1f8f2'] + +builddependencies = [('binutils', '2.37')] + +dependencies = [ + ('Brotli', '1.0.9'), + ('bzip2', '1.0.8'), + ('expat', '2.4.1'), + ('FLTK', '1.3.7'), + ('fontconfig', '2.13.94'), + ('freetype', '2.11.0'), + ('libpng', '1.6.37'), + ('X11', '20210802'), + ('zlib', '1.2.11'), +] + +files_to_copy = [(['%(namelower)s'], 'bin'), '%(namelower)s.html', 'example.nxs'] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = [("%(namelower)s -h")] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SeqKit/SeqKit-2.3.1.eb b/easybuild/easyconfigs/s/SeqKit/SeqKit-2.3.1.eb new file mode 100644 index 00000000000..dd3d71b2afb --- /dev/null +++ b/easybuild/easyconfigs/s/SeqKit/SeqKit-2.3.1.eb @@ -0,0 +1,26 @@ +easyblock = 'GoPackage' + +name = 'SeqKit' +version = '2.3.1' + +homepage = 'https://bioinf.shenwei.me/seqkit/' +description = """SeqKit - a cross-platform and ultrafast toolkit for FASTA/Q file manipulation""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/shenwei356/seqkit/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['814930772645a1c5f491a0a0f0498d967b6caa512f137e10bc0a1925f28f863b'] + +builddependencies = [ + ('Go', '1.17.6'), +] + +installopts = './%(namelower)s' + +sanity_check_commands = [ + "seqkit version", + "seqkit genautocomplete" +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SpaceRanger/SpaceRanger-2.0.1-GCC-11.3.0.eb b/easybuild/easyconfigs/s/SpaceRanger/SpaceRanger-2.0.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..320606c0e44 --- /dev/null +++ b/easybuild/easyconfigs/s/SpaceRanger/SpaceRanger-2.0.1-GCC-11.3.0.eb @@ -0,0 +1,36 @@ +easyblock = 'Tarball' + +name = 'SpaceRanger' +version = '2.0.1' + +homepage = 'https://support.10xgenomics.com/spatial-gene-expression/software/pipelines/latest/what-is-space-ranger' +description = """ Space Ranger is a set of analysis pipelines that process Visium spatial RNA-seq output +and brightfield microscope images in order to detect tissue, align reads, generate feature-spot matrices, +perform clustering and gene expression analysis, and place spots in spatial context on the slide image. """ + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +download_instructions = """ +Download sources from homepage, registration required +https://support.10xgenomics.com/spatial-gene-expression/software/downloads/latest +""" + +sources = [SOURCELOWER_TAR_GZ] +checksums = ['81e011f8bb1c9beca92f008b4b1b4c1ca96d0847c274f4dbd81e74fe7e4a0024'] + +dependencies = [ + ('bcl2fastq2', '2.20.0'), +] + +allow_prepend_abs_path = True +# prepend reference databases GRCh38 and mm10 to PATH +# modextrapaths = {'PATH': '/path/to/databases/%(namelower)s-%(version)s'} + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': ['external', 'lib', 'mro'], +} + +sanity_check_commands = ['%(namelower)s -h'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/Spark/Spark-3.3.1-foss-2022a.eb b/easybuild/easyconfigs/s/Spark/Spark-3.3.1-foss-2022a.eb new file mode 100644 index 00000000000..c8cf8bd5e56 --- /dev/null +++ b/easybuild/easyconfigs/s/Spark/Spark-3.3.1-foss-2022a.eb @@ -0,0 +1,52 @@ +# Author: Denis Krišťák (INUITS) + +easyblock = 'Tarball' + +name = 'Spark' +version = '3.3.1' +homepage = 'https://spark.apache.org' +description = """Spark is Hadoop MapReduce done in memory""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = [ + 'https://archive.apache.org/dist//%(namelower)s/%(namelower)s-%(version)s/', + 'https://downloads.apache.org/%(namelower)s/%(namelower)s-%(version)s/' +] +sources = ['%(namelower)s-%(version)s-bin-hadoop3.tgz'] +checksums = ['91df3e3f73682d32261a8b245af6b0553dc5cf4af208ef82219283d23ee01ece'] + +dependencies = [ + ('Python', '3.10.4'), + ('Java', '11', '', SYSTEM), + ('Arrow', '8.0.0'), +] + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'source_urls': [PYPI_SOURCE], + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('py4j', '0.10.9.7', { + 'checksums': ['0b6e5315bb3ada5cf62ac651d107bb2ebc02def3dee9d9548e3baac644ea8dbb'], + }), +] + +sanity_check_paths = { + 'files': ['bin/pyspark', 'bin/spark-shell'], + 'dirs': ['python'] +} + +sanity_check_commands = [ + "pyspark -h", + "python -c 'import pyspark'", +] + +modextrapaths = {'PYTHONPATH': ['python', 'lib/python%(pyshortver)s/site-packages']} + +modextravars = {'SPARK_HOME': '%(installdir)s'} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3-foss-2022a.eb b/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3-foss-2022a.eb new file mode 100644 index 00000000000..06aba2b48da --- /dev/null +++ b/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3-foss-2022a.eb @@ -0,0 +1,43 @@ +easyblock = 'PythonBundle' + +name = 'SpatialDE' +version = '1.1.3' + +homepage = 'https://pypi.org/project/SpatialDE' +description = """SpatialDE is a method to identify genes which significantly depend on spatial coordinates in + non-linear and non-parametric ways. The intended applications are spatially resolved RNA-sequencing from e.g. + Spatial Transcriptomics, or in situ gene expression measurements from e.g. SeqFISH or MERFISH.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('tqdm', '4.64.0'), +] + +use_pip = True + +exts_list = [ + ('patsy', '0.5.3', { + 'checksums': ['bdc18001875e319bc91c812c1eb6a10be4bb13cb81eb763f466179dca3b67277'], + }), + ('NaiveDE', '1.2.0', { + 'modulename': 'NaiveDE', + 'checksums': ['339258edcb34a5e82661ec6b1ae850bf15dc875dd4fa687bb05d0721f25bf8ad'], + }), + (name, version, { + 'modulename': 'SpatialDE', + 'patches': ['%(name)s-%(version)s_fix-readme-location.patch'], + 'checksums': [ + {'SpatialDE-1.1.3.tar.gz': '7005e63ac7abfdbff1d50bff5a25e53050f1015dbf243627ec2c1303641eee27'}, + {'SpatialDE-1.1.3_fix-readme-location.patch': + 'b53cd62efe0ec9132ff161b2bad7c175d102a329edae45bbf290230cc7d95fb2'}, + ], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3_fix-readme-location.patch b/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3_fix-readme-location.patch new file mode 100644 index 00000000000..348508ad0dd --- /dev/null +++ b/easybuild/easyconfigs/s/SpatialDE/SpatialDE-1.1.3_fix-readme-location.patch @@ -0,0 +1,12 @@ +Fix problem where setup.py cannot find README.rst in main directory +--- setup.py.back 2023-01-19 14:18:38.000000000 +0100 ++++ setup.py 2023-01-19 14:21:12.000000000 +0100 +@@ -7,7 +7,7 @@ + name='SpatialDE', + version='1.1.3', + description='Spatial and Temporal DE test', +- long_description=(HERE.parent / 'README.rst').read_text(), ++ long_description=(HERE / 'README.rst').read_text(), + url='https://github.com/Teichlab/SpatialDE', + packages=find_packages(), + include_package_data=True, diff --git a/easybuild/easyconfigs/s/Strainberry/Strainberry-1.1-foss-2022a.eb b/easybuild/easyconfigs/s/Strainberry/Strainberry-1.1-foss-2022a.eb new file mode 100644 index 00000000000..76cac1f47a8 --- /dev/null +++ b/easybuild/easyconfigs/s/Strainberry/Strainberry-1.1-foss-2022a.eb @@ -0,0 +1,49 @@ +easyblock = 'Tarball' + +name = 'Strainberry' +version = '1.1' + +homepage = 'https://github.com/rvicedomini/strainberry' +description = """Strainberry is a method that performs strain separation in low-complexity +metagenomes using error-prone long-read technologies. It exploits +state-of-the-art tools for variant calling, haplotype phasing, and genome +assembly, in order to achieve single-sample assembly of strains with higher +quality than other state-of-the-art long-read assemblers.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'rvicedomini' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['205829c75165653dc67d632cc1b48284b525452348af5ad8108de17e264b587b'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Biopython', '1.79'), + ('Longshot', '0.4.5'), + ('minimap2', '2.24'), + ('MUMmer', '4.0.0rc1'), + ('networkx', '2.8.4'), + ('pygraphviz', '1.10'), + ('Pysam', '0.19.1'), + ('PyVCF3', '1.0.3'), + ('SAMtools', '1.16.1'), + ('wtdbg2', '2.5'), +] + +sanity_check_paths = { + 'files': ['strainberry'], + 'dirs': ['sberry'], +} + +sanity_check_commands = [ + "strainberry --help", + # Quick test that completes in a few minutes + ("cd %(builddir)s/%(namelower)s-%(version)s/example && " + "strainberry -r assembly.fasta -b alignment.sorted.bam -o sberry_out -c %(parallel)s"), +] + +modextrapaths = {'PATH': ''} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/Szip/Szip-2.1.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/s/Szip/Szip-2.1.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..6f536c566dd --- /dev/null +++ b/easybuild/easyconfigs/s/Szip/Szip-2.1.1-GCCcore-12.2.0.eb @@ -0,0 +1,29 @@ +easyblock = 'ConfigureMake' + +name = 'Szip' +version = '2.1.1' + +homepage = 'https://www.hdfgroup.org/doc_resource/SZIP/' + +description = """ + Szip compression software, providing lossless compression of scientific data +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.hdfgroup.org/ftp/lib-external/szip/%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['21ee958b4f2d4be2c9cabfa5e1a94877043609ce86fde5f286f105f7ff84d412'] + +builddependencies = [ + ('binutils', '2.39'), +] + +sanity_check_paths = { + 'files': ["lib/libsz.a", "lib/libsz.%s" % SHLIB_EXT] + + ["include/%s" % x for x in ["ricehdf.h", "szip_adpt.h", "szlib.h"]], + 'dirs': [], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/s/scArches/scArches-0.5.6-foss-2021a.eb b/easybuild/easyconfigs/s/scArches/scArches-0.5.6-foss-2021a.eb new file mode 100644 index 00000000000..82342e4330f --- /dev/null +++ b/easybuild/easyconfigs/s/scArches/scArches-0.5.6-foss-2021a.eb @@ -0,0 +1,55 @@ +easyblock = 'PythonBundle' + +name = 'scArches' +version = '0.5.6' + +homepage = 'https://github.com/theislab/scarches' +description = """Single-cell architecture surgery (scArches) is a package for reference-based analysis of single-cell + data.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('Python', '3.9.5'), + ('SciPy-bundle', '2021.05'), + ('matplotlib', '3.4.2'), + ('h5py', '3.2.1'), + ('leidenalg', '0.8.7'), + ('scanpy', '1.8.1'), + ('scikit-learn', '0.24.2'), + ('scvi-tools', '0.16.4'), + ('PyTorch', '1.10.0'), + ('tqdm', '4.61.2'), + ('BeautifulSoup', '4.10.0'), + ('loompy', '3.0.7'), +] + +use_pip = True + +exts_list = [ + ('gdown', '4.6.0', { + 'checksums': ['5ce3db0aeda54f46caacb2df86f31c3e3ecd17c355689e6456d85fb528ba9749'], + }), + ('sklearn', '0.0', { + 'checksums': ['e23001573aa194b834122d2b9562459bf5ae494a2d59ca6b8aa22c85a44c0e31'], + }), + ('muon', '0.1.2', { + 'sources': [SOURCE_PY3_WHL], + 'checksums': ['61e0290b113f85177b7596e57aa01552c07700716fac3b8267506fc8a6881dba'], + }), + ('newick', '1.4.0', { + 'checksums': ['0d76ff2fbd180ea790ba177557bf8fbdc56fc166cbe5b31a38113ead8147cf6d'], + }), + ('scHPL', '1.0.2', { + 'checksums': ['a4119fb503e5bfed6fb3e5424cf166d9b1d8822ca0d7fe88d7125807e6da118b'], + 'preinstallopts': "sed -i 's/~=/>=/g' setup.py && ", + 'modulename': 'scHPL', + }), + (name, version, { + 'checksums': ['87b5aa89676b37f65f076631faf3033515cc8380dfad076699410628a1838116'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/scHiCExplorer/scHiCExplorer-7-foss-2022a.eb b/easybuild/easyconfigs/s/scHiCExplorer/scHiCExplorer-7-foss-2022a.eb new file mode 100644 index 00000000000..b1d424fe817 --- /dev/null +++ b/easybuild/easyconfigs/s/scHiCExplorer/scHiCExplorer-7-foss-2022a.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonBundle' + +name = 'scHiCExplorer' +version = '7' + +homepage = 'https://schicexplorer.readthedocs.io' +description = """The scHiCExplorer is a software to demultiplex, process, correct, normalize, manipulate, analyse and +visualize single-cell Hi-C data.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('HiCExplorer', '3.7.2'), + ('HiCMatrix', '17'), + ('cooler', '0.9.1'), + ('sparse-neighbors-search', '0.7'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'source_urls': ['https://github.com/joachimwolff/scHiCExplorer/archive/'], + 'sources': ['%(version)s.tar.gz'], + 'checksums': ['8ccc4bc40b7d4da055fcb98c5962500143cb72bf652de584bd69dd8419d1d8ab'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/scanpy/scanpy-1.9.1-foss-2022a.eb b/easybuild/easyconfigs/s/scanpy/scanpy-1.9.1-foss-2022a.eb new file mode 100644 index 00000000000..b9d1a3f9edb --- /dev/null +++ b/easybuild/easyconfigs/s/scanpy/scanpy-1.9.1-foss-2022a.eb @@ -0,0 +1,69 @@ +easyblock = 'PythonBundle' + +name = 'scanpy' +version = '1.9.1' + +homepage = 'https://scanpy.readthedocs.io/en/stable/' +description = """Scanpy is a scalable toolkit for analyzing single-cell gene expression data built + jointly with anndata. It includes preprocessing, visualization, clustering, trajectory inference + and differential expression testing. The Python-based implementation efficiently deals with + datasets of more than one million cells. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'openmp': True} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('h5py', '3.7.0'), + ('networkx', '2.8.4'), + ('numba', '0.56.4'), + ('PyTables', '3.8.0'), + ('statsmodels', '0.13.1'), + ('scikit-learn', '1.1.2'), + ('Seaborn', '0.12.1'), + ('tqdm', '4.64.0'), + ('leidenalg', '0.9.1'), + ('umap-learn', '0.5.3'), +] + +use_pip = True + +exts_list = [ + ('natsort', '8.2.0', { + 'checksums': ['57f85b72c688b09e053cdac302dd5b5b53df5f73ae20b4874fcbffd8bf783d11'], + }), + ('xlrd', '2.0.1', { + 'checksums': ['f72f148f54442c6b056bf931dbc34f986fd0c3b0b6b5a58d013c9aef274d0c88'], + }), + ('anndata', '0.8.0', { + 'checksums': ['94d2cc6f76c0317c0ac28564e3092b313b7ad19c737d66701961f3e620b9066e'], + }), + ('stdlib-list', '0.8.0', { + 'checksums': ['a1e503719720d71e2ed70ed809b385c60cd3fb555ba7ec046b96360d30b16d9f'], + }), + ('sinfo', '0.3.4', { + 'checksums': ['81ea91c69a875de178e10bada9476d7300a1f712e1823dbd7714f43a10baba4d'], + }), + ('session_info', '1.0.0', { + 'checksums': ['3cda5e03cca703f32ae2eadbd6bd80b6c21442cfb60e412c21cb8ad6d5cbb6b7'], + }), + (name, version, { + 'checksums': ['00c9a83b649da7e0171c91e9a08cff632102faa760614fd05cd4d1dbba4eb541'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['natsort', 'scanpy']], + 'dirs': ['lib/python%(pyshortver)s/site-packages/'], +} + +sanity_check_commands = [ + "natsort --help", + "scanpy --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/scib/scib-1.1.1-foss-2022a.eb b/easybuild/easyconfigs/s/scib/scib-1.1.1-foss-2022a.eb new file mode 100644 index 00000000000..89ba0e0c1c9 --- /dev/null +++ b/easybuild/easyconfigs/s/scib/scib-1.1.1-foss-2022a.eb @@ -0,0 +1,39 @@ +# author: Denis Kristak (INUITS) +easyblock = 'PythonPackage' + +name = 'scib' +version = '1.1.1' + +homepage = 'https://github.com/theislab/scib' +description = "Benchmarking atlas-level data integration in single-cell genomics." + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['84bcebe08c956b86d887ab60a3efaa783aa56113d523d953f6c4fff40f9dc58a'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Seaborn', '0.12.1'), + ('numba', '0.56.4'), + ('scanpy', '1.9.1'), + ('h5py', '3.7.0'), + ('scikit-learn', '1.1.2'), + ('scikit-misc', '0.1.4'), + ('leidenalg', '0.9.1'), + ('umap-learn', '0.5.3'), + ('pydot', '1.4.2'), + ('igraph', '0.10.3'), + ('python-igraph', '0.10.3'), + ('Deprecated', '1.2.13'), +] + +use_pip = True +sanity_pip_check = True +download_dep_fail = True + +preinstallopts = "sed -i 's|igraph>=0.10|igraph>=0.9.8|g' setup.cfg && " +preinstallopts += "sed -i 's|louvain>=0.8||g' setup.cfg && " + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2020b.eb b/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2020b.eb index 7ce9ef45be9..aeec62fa9dd 100644 --- a/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2020b.eb +++ b/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2020b.eb @@ -16,7 +16,6 @@ dependencies = [ ('scikit-learn', '0.23.2'), ('IPython', '7.18.1'), ('h5py', '3.1.0'), - ('Pillow', '8.0.1'), ] use_pip = True diff --git a/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2022a.eb b/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2022a.eb index 8c60a0e7d9f..1365615d43b 100644 --- a/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2022a.eb +++ b/easybuild/easyconfigs/s/scikit-bio/scikit-bio-0.5.7-foss-2022a.eb @@ -16,7 +16,6 @@ dependencies = [ ('scikit-learn', '1.1.2'), ('IPython', '8.5.0'), ('h5py', '3.7.0'), - ('Pillow', '9.1.1'), ] use_pip = True diff --git a/easybuild/easyconfigs/s/scikit-learn/scikit-learn-1.2.1-gfbf-2022b.eb b/easybuild/easyconfigs/s/scikit-learn/scikit-learn-1.2.1-gfbf-2022b.eb new file mode 100644 index 00000000000..5f1739b09f8 --- /dev/null +++ b/easybuild/easyconfigs/s/scikit-learn/scikit-learn-1.2.1-gfbf-2022b.eb @@ -0,0 +1,32 @@ +easyblock = 'PythonBundle' + +name = 'scikit-learn' +version = '1.2.1' + +homepage = 'https://scikit-learn.org/stable/index.html' +description = """Scikit-learn integrates machine learning algorithms in the tightly-knit scientific Python world, +building upon numpy, scipy, and matplotlib. As a machine-learning module, +it provides versatile tools for data mining and analysis in any field of science and engineering. +It strives to be simple and efficient, accessible to everybody, and reusable in various contexts.""" + +toolchain = {'name': 'gfbf', 'version': '2022b'} + +dependencies = [ + ('Python', '3.10.8'), + ('SciPy-bundle', '2023.02'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + (name, version, { + 'modulename': 'sklearn', + 'checksums': ['fbf8a5c893c9b4b99bcc7ed8fb3e8500957a113f4101860386d06635520f7cfb'], + }), + ('sklearn', '0.0', { + 'checksums': ['e23001573aa194b834122d2b9562459bf5ae494a2d59ca6b8aa22c85a44c0e31'], + }), +] + +moduleclass = 'data' diff --git a/easybuild/easyconfigs/s/scikit-misc/scikit-misc-0.1.4-foss-2022a.eb b/easybuild/easyconfigs/s/scikit-misc/scikit-misc-0.1.4-foss-2022a.eb new file mode 100644 index 00000000000..6d449427c15 --- /dev/null +++ b/easybuild/easyconfigs/s/scikit-misc/scikit-misc-0.1.4-foss-2022a.eb @@ -0,0 +1,26 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'PythonPackage' + +name = 'scikit-misc' +version = '0.1.4' + +homepage = 'https://github.com/has2k1/scikit-misc' +description = "Miscellaneous tools for data analysis and scientific computing" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['f7746a0347811063e1ecf9121df94835785003953c38b5ba84f63fc508c22911'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +options = {'modulename': 'skmisc'} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/shovill/shovill-0.9.0-foss-2018a-Python-2.7.14.eb b/easybuild/easyconfigs/s/shovill/shovill-0.9.0-foss-2018a-Python-2.7.14.eb index 45fe9061553..61c743acfc3 100644 --- a/easybuild/easyconfigs/s/shovill/shovill-0.9.0-foss-2018a-Python-2.7.14.eb +++ b/easybuild/easyconfigs/s/shovill/shovill-0.9.0-foss-2018a-Python-2.7.14.eb @@ -33,8 +33,8 @@ dependencies = [ ] postinstallcmds = [ - """echo exec java -jar \$EBROOTTRIMMOMATIC/trimmomatic-*.jar '"$@"' > %(installdir)s/bin/trimmomatic""", - """echo exec java -jar $EBROOTPILON/pilon-*.jar '"$@"' > %(installdir)s/bin/pilon""", + """echo 'exec java -jar "$EBROOTTRIMMOMATIC"/trimmomatic-*.jar "$@"' > %(installdir)s/bin/trimmomatic""", + """echo 'exec java -jar "$EBROOTPILON"/pilon-*.jar "$@"' > %(installdir)s/bin/pilon""", "chmod a+rx %(installdir)s/bin/trimmomatic %(installdir)s/bin/pilon", ] diff --git a/easybuild/easyconfigs/s/shovill/shovill-1.0.4-foss-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/s/shovill/shovill-1.0.4-foss-2018b-Python-2.7.15.eb index b5a0a68a8c9..dedb0be3044 100644 --- a/easybuild/easyconfigs/s/shovill/shovill-1.0.4-foss-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/s/shovill/shovill-1.0.4-foss-2018b-Python-2.7.15.eb @@ -34,8 +34,8 @@ dependencies = [ ] postinstallcmds = [ - """echo exec java -jar \$EBROOTTRIMMOMATIC/trimmomatic-*.jar '"$@"' > %(installdir)s/bin/trimmomatic""", - """echo exec java -jar $EBROOTPILON/pilon-*.jar '"$@"' > %(installdir)s/bin/pilon""", + """echo 'exec java -jar "$EBROOTTRIMMOMATIC"/trimmomatic-*.jar "$@"' > %(installdir)s/bin/trimmomatic""", + """echo 'exec java -jar "$EBROOTPILON"/pilon-*.jar "$@"' > %(installdir)s/bin/pilon""", "chmod a+rx %(installdir)s/bin/trimmomatic %(installdir)s/bin/pilon", ] diff --git a/easybuild/easyconfigs/s/shovill/shovill-1.1.0-gompi-2021b.eb b/easybuild/easyconfigs/s/shovill/shovill-1.1.0-gompi-2021b.eb index dfc9a1c3943..8c9d1678e1d 100644 --- a/easybuild/easyconfigs/s/shovill/shovill-1.1.0-gompi-2021b.eb +++ b/easybuild/easyconfigs/s/shovill/shovill-1.1.0-gompi-2021b.eb @@ -33,8 +33,8 @@ dependencies = [ ] postinstallcmds = [ - """echo exec java -jar \$EBROOTTRIMMOMATIC/trimmomatic-*.jar '"$@"' > %(installdir)s/bin/trimmomatic""", - """echo exec java -jar $EBROOTPILON/pilon-*.jar '"$@"' > %(installdir)s/bin/pilon""", + """echo 'exec java -jar "$EBROOTTRIMMOMATIC"/trimmomatic-*.jar "$@"' > %(installdir)s/bin/trimmomatic""", + """echo 'exec java -jar "$EBROOTPILON"/pilon-*.jar "$@"' > %(installdir)s/bin/pilon""", "chmod a+rx %(installdir)s/bin/trimmomatic %(installdir)s/bin/pilon", ] diff --git a/easybuild/easyconfigs/s/silhouetteRank/silhouetteRank-1.0.5.13-foss-2022a.eb b/easybuild/easyconfigs/s/silhouetteRank/silhouetteRank-1.0.5.13-foss-2022a.eb new file mode 100644 index 00000000000..8d1dc071c82 --- /dev/null +++ b/easybuild/easyconfigs/s/silhouetteRank/silhouetteRank-1.0.5.13-foss-2022a.eb @@ -0,0 +1,30 @@ +easyblock = 'PythonPackage' + +name = 'silhouetteRank' +version = '1.0.5.13' + +homepage = 'https://pypi.org/project/silhouetteRank' +description = """silhouetteRank is a tool for finding spatially variable genes based on computing silhouette + coefficient from binarized spatial gene expression data""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['4b3e3b9c3e84e67df96b7c441fd072a1a1a72b9f9790491fe3274259b3ef666a'] + +dependencies = [ + ('Python', '3.10.4'), + ('Seaborn', '0.12.1'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('matplotlib', '3.5.2'), + ('R', '4.2.1'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'silhouetteRank'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/silx/silx-1.0.0-foss-2021b.eb b/easybuild/easyconfigs/s/silx/silx-1.0.0-foss-2021b.eb new file mode 100644 index 00000000000..97bd26ccbdc --- /dev/null +++ b/easybuild/easyconfigs/s/silx/silx-1.0.0-foss-2021b.eb @@ -0,0 +1,41 @@ +easyblock = 'PythonBundle' + +name = 'silx' +version = '1.0.0' + +homepage = "http://www.silx.org/" +description = """The silx project provides a collection of Python packages to support the +development of data assessment, reduction and analysis applications at synchrotron radiation facilities.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('h5py', '3.6.0'), + ('PyOpenGL', '3.1.6'), + ('matplotlib', '3.4.3'), + ('Mako', '1.1.4'), + ('Pillow', '8.3.2'), + ('FabIO', '0.14.0'), + ('Qtconsole', '5.3.2'), + ('PyOpenCL', '2021.2.13'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('hdf5plugin', '3.2.0', { + 'checksums': ['8900ab06df2a20f88c9c56ecf45a99655e08ba4d730706f8798b4ea2158b291a'], + }), + (name, version, { + 'checksums': ['1cf910f6e8097cb842e687bb81e1286b5cfc9e0213edef99a614b8b7dc5bf714'], + }), +] + +modextrapaths = { + 'HDF5_PLUGIN_PATH': 'lib/python%(pyshortver)s/site-packages/hdf5plugin/plugins', +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/s/siscone/siscone-3.0.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/s/siscone/siscone-3.0.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..5ca8d172b3a --- /dev/null +++ b/easybuild/easyconfigs/s/siscone/siscone-3.0.5-GCCcore-11.3.0.eb @@ -0,0 +1,27 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'ConfigureMake' + +name = 'siscone' +version = '3.0.5' + +homepage = 'https://siscone.hepforge.org/' +description = """Hadron Seedless Infrared-Safe Cone jet algorithm""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://siscone.hepforge.org/downloads/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['08c63ad96516970c0ef5c030de2e626d6760efda8ece20dee410a515b7acf1e8'] + +builddependencies = [ + ('binutils', '2.38'), +] + +sanity_check_paths = { + 'files': ['lib/libsiscone.%s' % SHLIB_EXT], + 'dirs': ['include/siscone'], +} + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/s/sketchmap/sketchmap-20170130-intel-2016b.eb b/easybuild/easyconfigs/s/sketchmap/sketchmap-20170130-intel-2016b.eb index efb97279b3f..28ea8897788 100644 --- a/easybuild/easyconfigs/s/sketchmap/sketchmap-20170130-intel-2016b.eb +++ b/easybuild/easyconfigs/s/sketchmap/sketchmap-20170130-intel-2016b.eb @@ -13,7 +13,7 @@ toolchain = {'name': 'intel', 'version': '2016b'} source_urls = ['https://github.com/cosmo-epfl/sketchmap/archive/'] sources = ['%s.tar.gz' % local_commit] -buildopts = 'CXX="$CXX" MAKEDEPEND="$CXX -M \$(CXXFLAGS)" LLAPACK="$LIBLAPACK_MT"' +buildopts = r'CXX="$CXX" MAKEDEPEND="$CXX -M \$(CXXFLAGS)" LLAPACK="$LIBLAPACK_MT"' files_to_copy = ['bin'] diff --git a/easybuild/easyconfigs/s/slamdunk/slamdunk-0.4.3-foss-2021b.eb b/easybuild/easyconfigs/s/slamdunk/slamdunk-0.4.3-foss-2021b.eb deleted file mode 100644 index 83ec0ecee9c..00000000000 --- a/easybuild/easyconfigs/s/slamdunk/slamdunk-0.4.3-foss-2021b.eb +++ /dev/null @@ -1,34 +0,0 @@ - -# easybuild easyconfig -# -# John Dey Fred Hutchinson Cancer Center -# -easyblock = 'PythonBundle' - -name = 'slamdunk' -version = '0.4.3' - -homepage = 'https://t-neumann.github.io/slamdunk/' -description = """SlamDunk is a novel, fully automated software tool for automated, robust, scalable - and reproducible SLAMseq data analysis.""" - -toolchain = {'name': 'foss', 'version': '2021b'} - -dependencies = [ - ('Python', '3.9.6'), - ('HTSlib', '1.14'), - ('Biopython', '1.79'), # includes ScyPy-bundle - ('Pysam', '0.17.0'), - ('pybedtools', '0.8.2'), -] - -use_pip = True -sanity_pip_check = True - -exts_list = [ - (name, version, { - 'checksums': ['8475d4cadad3defda6b11de405fc59de917a6e57468f709a1e28b8a0627f2ff5'], - }), -] - -moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/smfishHmrf/smfishHmrf-1.3.3-foss-2022a.eb b/easybuild/easyconfigs/s/smfishHmrf/smfishHmrf-1.3.3-foss-2022a.eb new file mode 100644 index 00000000000..8fc1afb7854 --- /dev/null +++ b/easybuild/easyconfigs/s/smfishHmrf/smfishHmrf-1.3.3-foss-2022a.eb @@ -0,0 +1,28 @@ +easyblock = 'PythonPackage' + +name = 'smfishHmrf' +version = '1.3.3' + +homepage = 'https://pypi.org/project/smfishHmrf' +description = "smFish spatial pattern mining and cell type prediction" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['2fed45be8b5a5d47657cd4c8e9023b9ea6624863fc55a12afda092c6be37ca93'] + +dependencies = [ + ('Python', '3.10.4'), + ('Seaborn', '0.12.1'), + ('matplotlib', '3.5.2'), + ('scikit-learn', '1.1.2'), + ('Java', '11', '', SYSTEM), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +options = {'modulename': 'smfishHmrf'} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/snakemake/snakemake-7.18.2-foss-2021b.eb b/easybuild/easyconfigs/s/snakemake/snakemake-7.18.2-foss-2021b.eb new file mode 100644 index 00000000000..4f440890d23 --- /dev/null +++ b/easybuild/easyconfigs/s/snakemake/snakemake-7.18.2-foss-2021b.eb @@ -0,0 +1,93 @@ +easyblock = 'PythonBundle' + +name = 'snakemake' +version = '7.18.2' + +homepage = 'https://snakemake.readthedocs.io' +description = "The Snakemake workflow management system is a tool to create reproducible and scalable data analyses." + +toolchain = {'name': 'foss', 'version': '2021b'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('GitPython', '3.1.24'), + ('IPython', '7.26.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('wrapt', '1.14.1', { + 'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'], + }), + ('ConfigArgParse', '1.5.3', { + 'checksums': ['1b0b3cbf664ab59dada57123c81eff3d9737e0d11d8cf79e3d6eb10823f1739f'], + }), + ('datrie', '0.8.2', { + 'checksums': ['525b08f638d5cf6115df6ccd818e5a01298cd230b2dac91c8ff2e6499d18765d'], + }), + ('toposort', '1.7', { + 'checksums': ['ddc2182c42912a440511bd7ff5d3e6a1cabc3accbc674a3258c8c41cbfbb2125'], + }), + ('amply', '0.1.5', { + 'checksums': ['ad717b490b6b7055909faa195e82a4432b706f8f95854050172f42931e478426'], + }), + ('PuLP', '2.7.0', { + 'checksums': ['e73ee6b32d639c9b8cf4b4aded334ba158be5f8313544e056f796ace0a10ae63'], + }), + ('smart_open', '6.2.0', { + 'checksums': ['1b4df5c8365218f3852c507451920ccad606c80b0acb4e67508e50ba9b5d2632'], + }), + ('connection_pool', '0.0.3', { + 'checksums': ['bf429e7aef65921c69b4ed48f3d48d3eac1383b05d2df91884705842d974d0dc'], + }), + ('stopit', '1.1.2', { + 'checksums': ['f7f39c583fd92027bd9d06127b259aee7a5b7945c1f1fa56263811e1e766996d'], + }), + ('reretry', '0.11.1', { + 'checksums': ['4ae1840ae9e443822bb70543c485bb9c45d1d009e32bd6809f2a9f2839149f5d'], + }), + ('throttler', '1.2.1', { + 'checksums': ['8b23d3485a96d98484024a850c1887ccc685bead17e86c8a9e4b0335e7d74778'], + # workaround for https://github.com/uburuntu/throttler/issues/3 + 'preinstallopts': "touch readme.md requirements-dev.txt && ", + }), + ('dpath', '2.0.6', { + 'checksums': ['5a1ddae52233fbc8ef81b15fb85073a81126bb43698d3f3a1b6aaf561a46cdc0'], + }), + ('plac', '1.3.5', { + 'checksums': ['38bdd864d0450fb748193aa817b9c458a8f5319fbf97b2261151cfc0a5812090'], + }), + # yte requires PyYAML >= 6.0 + ('PyYAML', '6.0', { + 'checksums': ['68fb519c14306fec9720a2a5b45bc9f0c8d1b9c72adf45c37baedfcd949c35a2'], + 'modulename': 'yaml', + }), + ('yte', '1.5.1', { + 'checksums': ['6d0b315b78af83276d78f5f67c107c84238f772a76d74f4fc77905b46f3731f5'], + }), + (name, version, { + # patch is needed for clusters that do not support copying the full env into the batch job + # 'patches': ['snakemake-%(version)s_fix_jobs.patch'], + 'checksums': [ + '23f52b9a0c86da3b974a3cfc097fa82b41c49dab05543c0d18377c854852f771', # snakemake-7.18.2 + # '916875eaf4869c65b93098e362b8676cf55c6e37067a54b191f34b13e06c37e3', # snakemake-6.6.1_fix_jobs.patch + ], + }), +] + +# SNAKEMAKE_LOAD_MODULE is needed for snakemake-6.6.1_fix_jobs.patch to work +# local_snakemake_load is the command for loading this module (here: default EB module naming scheme) +# local_snakemake_load = 'module load %(module_name)s' +# modextravars = {'SNAKEMAKE_LOAD_MODULE': local_snakemake_load} + +sanity_check_paths = { + 'files': ['bin/snakemake'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/snakemake'], +} + +sanity_check_commands = ['snakemake --help'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/s/snakemake/snakemake-7.22.0-foss-2022a.eb b/easybuild/easyconfigs/s/snakemake/snakemake-7.22.0-foss-2022a.eb new file mode 100644 index 00000000000..13db0e39c4e --- /dev/null +++ b/easybuild/easyconfigs/s/snakemake/snakemake-7.22.0-foss-2022a.eb @@ -0,0 +1,92 @@ +easyblock = 'PythonBundle' + +name = 'snakemake' +version = '7.22.0' + +homepage = 'https://snakemake.readthedocs.io' +description = "The Snakemake workflow management system is a tool to create reproducible and scalable data analyses." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('GitPython', '3.1.27'), + ('IPython', '8.5.0'), + ('PyYAML', '6.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('wrapt', '1.14.1', { + 'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'], + }), + ('ConfigArgParse', '1.5.3', { + 'checksums': ['1b0b3cbf664ab59dada57123c81eff3d9737e0d11d8cf79e3d6eb10823f1739f'], + }), + ('datrie', '0.8.2', { + 'checksums': ['525b08f638d5cf6115df6ccd818e5a01298cd230b2dac91c8ff2e6499d18765d'], + }), + ('toposort', '1.9', { + 'checksums': ['f41a34490d44934b533a7bdaff979ee8a47203fd2d8a746db83f2d5ab12458b9'], + }), + ('amply', '0.1.5', { + 'checksums': ['ad717b490b6b7055909faa195e82a4432b706f8f95854050172f42931e478426'], + }), + ('PuLP', '2.7.0', { + 'checksums': ['e73ee6b32d639c9b8cf4b4aded334ba158be5f8313544e056f796ace0a10ae63'], + }), + ('smart-open', '6.3.0', { + 'sources': ['smart_open-%(version)s.tar.gz'], + 'checksums': ['d5238825fe9a9340645fac3d75b287c08fbb99fb2b422477de781c9f5f09e019'], + }), + ('connection-pool', '0.0.3', { + 'sources': ['connection_pool-%(version)s.tar.gz'], + 'checksums': ['bf429e7aef65921c69b4ed48f3d48d3eac1383b05d2df91884705842d974d0dc'], + }), + ('stopit', '1.1.2', { + 'checksums': ['f7f39c583fd92027bd9d06127b259aee7a5b7945c1f1fa56263811e1e766996d'], + }), + ('reretry', '0.11.8', { + 'checksums': ['f2791fcebe512ea2f1d153a2874778523a8064860b591cd90afc21a8bed432e3'], + }), + ('throttler', '1.2.2', { + 'checksums': ['d54db406d98e1b54d18a9ba2b31ab9f093ac64a0a59d730c1cf7bb1cdfc94a58'], + }), + ('dpath', '2.1.4', { + 'checksums': ['3380a77d0db4abf104125860ff6eb4bd07c97c65b81aad42a609717089a1bed0'], + }), + ('plac', '1.3.5', { + 'checksums': ['38bdd864d0450fb748193aa817b9c458a8f5319fbf97b2261151cfc0a5812090'], + }), + ('yte', '1.5.1', { + 'checksums': ['6d0b315b78af83276d78f5f67c107c84238f772a76d74f4fc77905b46f3731f5'], + }), + ('humanfriendly', '10.0', { + 'checksums': ['6b0b831ce8f15f7300721aa49829fc4e83921a9a301cc7f606be6686a2288ddc'], + }), + (name, version, { + # patch is needed for clusters that do not support copying the full env into the batch job + # 'patches': ['snakemake-%(version)s_fix_jobs.patch'], + 'checksums': [ + '68d7bb4ab7555f7b58a3ba748a880024df919042cfb670da231886385de697cd', # snakemake-7.22.0 + # '916875eaf4869c65b93098e362b8676cf55c6e37067a54b191f34b13e06c37e3', # snakemake-6.6.1_fix_jobs.patch + ], + }), +] + +# SNAKEMAKE_LOAD_MODULE is needed for snakemake-6.6.1_fix_jobs.patch to work +# local_snakemake_load is the command for loading this module (here: default EB module naming scheme) +# local_snakemake_load = 'module load %(module_name)s' +# modextravars = {'SNAKEMAKE_LOAD_MODULE': local_snakemake_load} + +sanity_check_paths = { + 'files': ['bin/snakemake'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/snakemake'], +} + +sanity_check_commands = ['snakemake --help'] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/s/spaln/spaln-2.4.13f-GCC-11.3.0.eb b/easybuild/easyconfigs/s/spaln/spaln-2.4.13f-GCC-11.3.0.eb new file mode 100644 index 00000000000..0bb954fe533 --- /dev/null +++ b/easybuild/easyconfigs/s/spaln/spaln-2.4.13f-GCC-11.3.0.eb @@ -0,0 +1,45 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'ConfigureMake' + +name = 'spaln' +version = '2.4.13f' + +homepage = 'https://github.com/ogotoh/spaln' +description = """Spaln (space-efficient spliced alignment) is a stand-alone program that maps + and aligns a set of cDNA or protein sequences onto a whole genomic sequence in a single job.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +# disable use of -march=native, which makes compilation fail due to missing header files like fwd2s1_simd.h; +# see also https://github.com/ogotoh/spaln/issues/56 +toolchainopts = {'optarch': False} + +source_urls = ['https://github.com/ogotoh/spaln/archive/'] +sources = ['ver.%(version)s.tar.gz'] +checksums = ['024fdcf58e38373983092280a7e10ff9c7e246e7d2465c165e158512e686225e'] + +dependencies = [ + ('zlib', '1.2.12'), + ('Perl', '5.34.1'), +] + +start_dir = 'src' + +# we need to make sure not to pass --prefix, otherwise the configure script gets stuck in an infinite loop... +prefix_opt = '--exec_prefix=' + +configopts = "--exec_prefix=%(installdir)s/bin --table_dir=%(installdir)s/table --alndbs_dir=%(installdir)s/seqdb " +configopts += "--use_zlib=1" +fix_perl_shebang_for = ['seqdb/*.pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['makdbs', 'makmdm', 'sortgrcd', 'spaln']], + 'dirs': ['seqdb', 'table'], +} + +sanity_check_commands = ["spaln -h 2>&1 | grep 'SPALN version %(version)s'"] +modextrapaths = { + 'PATH': 'seqdb', + 'PERL5LIB': 'seqdb', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7-foss-2022a.eb b/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7-foss-2022a.eb new file mode 100644 index 00000000000..3c3a686982b --- /dev/null +++ b/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7-foss-2022a.eb @@ -0,0 +1,36 @@ +easyblock = 'PythonBundle' + +name = 'sparse-neighbors-search' +version = '0.7' + +homepage = 'https://github.com/joachimwolff/sparse-neighbors-search' +description = """A Python/C++ implementation of an approximate nearest neighbor search for sparse data structures + based on the idea of local sensitive hash functions.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('umap-learn', '0.5.3'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'patches': ['sparse-neighbors-search-%(version)s_include-stddef.patch'], + 'source_urls': ['https://github.com/joachimwolff/sparse-neighbors-search/archive/'], + 'sources': ['%(version)s.tar.gz'], + 'checksums': [ + {'0.7.tar.gz': '4c824eacb1d3c3fafba31eb5803b6291fc098be278b1eb8a63fd9cc7d998621b'}, + {'sparse-neighbors-search-0.7_include-stddef.patch': + '33f7b4fd0de7a2f8fbab19abc7d47a125ac971cf0fe8c8a24a21c0ddde0a8102'}, + ], + }), +] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7_include-stddef.patch b/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7_include-stddef.patch new file mode 100644 index 00000000000..a06fb73fe00 --- /dev/null +++ b/easybuild/easyconfigs/s/sparse-neighbors-search/sparse-neighbors-search-0.7_include-stddef.patch @@ -0,0 +1,13 @@ +fix for "error: size_t was not declared in this scope" +see also https://github.com/joachimwolff/sparse-neighbors-search/issues/10 +author: Kenneth Hoste (HPC-UGent) +--- sparse-neighbors-search-0.7/sparse_neighbors_search/computation/typeDefinitionsBasic.h.orig 2023-02-13 18:33:53.877631417 +0100 ++++ sparse-neighbors-search-0.7/sparse_neighbors_search/computation/typeDefinitionsBasic.h 2023-02-13 18:33:57.576622509 +0100 +@@ -20,6 +20,7 @@ + #include + #include + #include ++#include + + #define MAX_VALUE std::numeric_limits::max() + diff --git a/easybuild/easyconfigs/s/sparsehash/sparsehash-2.0.4-GCCcore-11.3.0.eb b/easybuild/easyconfigs/s/sparsehash/sparsehash-2.0.4-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..e41d4c3729f --- /dev/null +++ b/easybuild/easyconfigs/s/sparsehash/sparsehash-2.0.4-GCCcore-11.3.0.eb @@ -0,0 +1,36 @@ +# Updated from previous easyconfig +# Author: Pavel Grochal (INUITS) +# License: GPLv2 +# Updated to GCCcore-11.3.0 +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'ConfigureMake' + +name = 'sparsehash' +version = '2.0.4' + +homepage = 'https://github.com/sparsehash/sparsehash' +description = """ + An extremely memory-efficient hash_map implementation. 2 bits/entry overhead! + The SparseHash library contains several hash-map implementations, including + implementations that optimize for space or speed. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = [GITHUB_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['8cd1a95827dfd8270927894eb77f62b4087735cbede953884647f16c521c7e58'] + +builddependencies = [ + ('binutils', '2.38'), +] + + +sanity_check_paths = { + 'files': ['include/google/type_traits.h'], + 'dirs': [], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/s/sradownloader/sradownloader-3.9-GCCcore-11.3.0.eb b/easybuild/easyconfigs/s/sradownloader/sradownloader-3.9-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..3dbf97a9a7e --- /dev/null +++ b/easybuild/easyconfigs/s/sradownloader/sradownloader-3.9-GCCcore-11.3.0.eb @@ -0,0 +1,37 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild + +easyblock = 'Tarball' + +name = 'sradownloader' +version = '3.9' + +homepage = "https://github.com/s-andrews/sradownloader" +description = """SRAdownloader takes the annotation table from the SRA run selector tool +and retrieves the raw fastq files for the selected samples""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/s-andrews/sradownloader/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['dee44a8476fc11d3306019fe608295fc3b19f0c0073061ef71f1c0101dc587cc'] + +dependencies = [ + ('Python', '3.10.4'), +] + +modextrapaths = { + 'PATH': '', +} + +sanity_check_paths = { + 'files': ['sradownloader'], + 'dirs': [], +} + +sanity_check_commands = [ + 'sradownloader -h', + 'sradownloader --version' +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/stardist/stardist-0.8.3-foss-2021b.eb b/easybuild/easyconfigs/s/stardist/stardist-0.8.3-foss-2021b.eb new file mode 100644 index 00000000000..527256b2790 --- /dev/null +++ b/easybuild/easyconfigs/s/stardist/stardist-0.8.3-foss-2021b.eb @@ -0,0 +1,50 @@ +easyblock = 'PythonBundle' + +name = 'stardist' +version = '0.8.3' + +homepage = 'https://github.com/stardist/stardist' +description = "Object Detection with Star-convex Shapes." + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'pic': True} + +dependencies = [ + ('Python', '3.9.6'), + ('TensorFlow', '2.7.1'), + ('numba', '0.54.1'), + ('imageio', '2.13.5'), + ('scikit-image', '0.19.1'), + ('tqdm', '4.62.3'), +] + +use_pip = True + +exts_list = [ + ('tifffile', '2022.10.10', { + 'checksums': ['50b61ba943b866d191295bc38a00191c9fdab23ece063544c7f1a264e3f6aa8e'], + }), + ('csbdeep', '0.7.2', { + 'checksums': ['8a000eb71d04aa753f52ffe81a34c0a30a06ee986d20b9986d76272253e2fd53'], + }), + ('edt', '2.3.0', { + 'checksums': ['220e2086fdf32bbd8964df76b3e1a42061ece1f4b9ea95ec83a094d24d258664'], + }), + (name, version, { + 'checksums': ['8ac1f6165ca8e8496651c6e2b49ce57d6d574dfb22bf6f63ddaec1f64b8868d1'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/stardist-predict2d', 'bin/stardist-predict3d'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "stardist-predict2d --help", + "stardist-predict3d --help", +] + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/s/sympy/sympy-1.10.1-intel-2022a.eb b/easybuild/easyconfigs/s/sympy/sympy-1.10.1-intel-2022a.eb new file mode 100644 index 00000000000..ef36e3b6591 --- /dev/null +++ b/easybuild/easyconfigs/s/sympy/sympy-1.10.1-intel-2022a.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonPackage' + +name = 'sympy' +version = '1.10.1' + +homepage = 'https://sympy.org/' +description = """SymPy is a Python library for symbolic mathematics. It aims to + become a full-featured computer algebra system (CAS) while keeping the code as + simple as possible in order to be comprehensible and easily extensible. SymPy + is written entirely in Python and does not require any external libraries.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['5939eeffdf9e152172601463626c022a2c27e75cf6278de8d401d50c9d58787b'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('gmpy2', '2.1.2'), +] + +download_dep_fail = True +use_pip = True + +runtest = 'python setup.py test' + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/isympy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/sympy'], +} + +sanity_check_commands = ["isympy --help"] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/s/sympy/sympy-1.11.1-intel-2022a.eb b/easybuild/easyconfigs/s/sympy/sympy-1.11.1-intel-2022a.eb new file mode 100644 index 00000000000..38b1a2916d3 --- /dev/null +++ b/easybuild/easyconfigs/s/sympy/sympy-1.11.1-intel-2022a.eb @@ -0,0 +1,37 @@ +easyblock = 'PythonPackage' + +name = 'sympy' +version = '1.11.1' + +homepage = 'https://sympy.org/' +description = """SymPy is a Python library for symbolic mathematics. It aims to + become a full-featured computer algebra system (CAS) while keeping the code as + simple as possible in order to be comprehensible and easily extensible. SymPy + is written entirely in Python and does not require any external libraries.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['e32380dce63cb7c0108ed525570092fd45168bdae2faa17e528221ef72e88658'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('gmpy2', '2.1.2'), +] + +download_dep_fail = True +use_pip = True + +runtest = 'python setup.py test' + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/isympy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/sympy'], +} + +sanity_check_commands = ["isympy --help"] + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/t/TALON/TALON-5.0-foss-2020b.eb b/easybuild/easyconfigs/t/TALON/TALON-5.0-foss-2020b.eb old mode 100644 new mode 100755 index 595fe319580..27cae837eed --- a/easybuild/easyconfigs/t/TALON/TALON-5.0-foss-2020b.eb +++ b/easybuild/easyconfigs/t/TALON/TALON-5.0-foss-2020b.eb @@ -13,7 +13,6 @@ toolchain = {'name': 'foss', 'version': '2020b'} source_urls = ['https://github.com/mortazavilab/%(name)s/archive/refs/tags/'] sources = ['v%(version)s.tar.gz'] -# patches = ['TALON-%(version)s_less_strict_deps.patch'] checksums = [ 'aeb1c1f46a4c757a8bb866b9a4446186f0f280e9391933a040de9dad30453649', # v5.0.tar.gz ] diff --git a/easybuild/easyconfigs/t/TALON/TALON-5.0_less_strict_deps.patch b/easybuild/easyconfigs/t/TALON/TALON-5.0_less_strict_deps.patch deleted file mode 100644 index ae167de7749..00000000000 --- a/easybuild/easyconfigs/t/TALON/TALON-5.0_less_strict_deps.patch +++ /dev/null @@ -1,21 +0,0 @@ -diff -ruN TALON-5.0/requirements.txt TALON-5.0_edit/requirements.txt ---- TALON-5.0/requirements.txt 2020-03-20 05:13:53.000000000 +0100 -+++ TALON-5.0_edit/requirements.txt 2021-05-26 14:36:01.257975762 +0200 -@@ -1,4 +1,4 @@ - pandas - pyfaidx --pysam==0.15.4 -+pysam>=0.15.4 - pybedtools -diff -ruN TALON-5.0/setup.py TALON-5.0_edit/setup.py ---- TALON-5.0/setup.py 2020-03-20 05:13:53.000000000 +0100 -+++ TALON-5.0_edit/setup.py 2021-05-26 14:36:06.873983709 +0200 -@@ -49,7 +49,7 @@ - python_requires=">=3.6", - install_requires=[ - "pandas", -- "pysam==0.15.4", -+ "pysam>=0.15.4", - "pybedtools", - "pyfaidx" - ], diff --git a/easybuild/easyconfigs/t/TELEMAC-MASCARET/TELEMAC-MASCARET-8p3r1-foss-2021b.eb b/easybuild/easyconfigs/t/TELEMAC-MASCARET/TELEMAC-MASCARET-8p3r1-foss-2021b.eb index a28af36eaef..a0cee771e9c 100644 --- a/easybuild/easyconfigs/t/TELEMAC-MASCARET/TELEMAC-MASCARET-8p3r1-foss-2021b.eb +++ b/easybuild/easyconfigs/t/TELEMAC-MASCARET/TELEMAC-MASCARET-8p3r1-foss-2021b.eb @@ -32,7 +32,7 @@ buildininstalldir = True local_tweak_cfg_cmd = ' '.join([ "sed -i -e 's/S9.gfortran/easybuild/g'", # strip out use of AED, GOTM, MED (optional dependencies) - "-e 's/\(^[a-z]*_aed:\).*/\\1/g' -e 's/\(^[a-z]*_gotm:\).*/\\1/g' -e 's/\(^[a-z]*_med:\).*/\\1/g'", + r"-e 's/\(^[a-z]*_aed:\).*/\1/g' -e 's/\(^[a-z]*_gotm:\).*/\1/g' -e 's/\(^[a-z]*_med:\).*/\1/g'", # replace -O2 with desired compiler options '-e "s/-O2/$F90FLAGS/g"', # fix linker option for BLAS diff --git a/easybuild/easyconfigs/t/TRF/TRF-4.09.1-GCCcore-11.3.0.eb b/easybuild/easyconfigs/t/TRF/TRF-4.09.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..42fc644514b --- /dev/null +++ b/easybuild/easyconfigs/t/TRF/TRF-4.09.1-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'TRF' +version = '4.09.1' + +homepage = 'https://tandem.bu.edu/trf/trf.html' +description = """Tandem Repeats Finder: a program to analyze DNA sequences.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +github_account = 'Benson-Genomics-Lab' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['516015b625473350c3d1c9b83cac86baea620c8418498ab64c0a67029c3fb28a'] + +builddependencies = [ + ('binutils', '2.38'), + ('Autotools', '20220317'), +] + +preconfigopts = "autoreconf -i -f && " + +sanity_check_paths = { + 'files': ['bin/trf'], + 'dirs': [], +} + +sanity_check_commands = ["trf -v"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/t/TWL-NINJA/TWL-NINJA-0.98-cluster_only-GCC-11.3.0.eb b/easybuild/easyconfigs/t/TWL-NINJA/TWL-NINJA-0.98-cluster_only-GCC-11.3.0.eb new file mode 100644 index 00000000000..f7864572188 --- /dev/null +++ b/easybuild/easyconfigs/t/TWL-NINJA/TWL-NINJA-0.98-cluster_only-GCC-11.3.0.eb @@ -0,0 +1,30 @@ +# Author: Jasper Grimm (UoY) + +easyblock = 'MakeCp' + +name = 'TWL-NINJA' +version = '0.98-cluster_only' + +homepage = 'https://github.com/TravisWheelerLab/NINJA' +description = "Nearly Infinite Neighbor Joining Application." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'cstd': 'gnu++11', 'openmp': True, 'opt': True} + +source_urls = ['https://github.com/TravisWheelerLab/NINJA/archive'] +sources = ['%(version)s.tar.gz'] +checksums = ['55675e1a9d51eddb3decc9a7570b6bcddb12e8a922cf1ca0a1ea43995793c9db'] + +start_dir = 'NINJA' +buildopts = 'CXX="$CXX" CXXFLAGS="$CXXFLAGS"' + +files_to_copy = [(['NINJA/Ninja'], 'bin'), 'NINJA/README', 'README.md', 'LICENSE'] + +sanity_check_paths = { + 'files': ['bin/Ninja'], + 'dirs': [], +} + +sanity_check_commands = ['Ninja --help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/t/TensorFlow-Datasets/TensorFlow-Datasets-4.8.3-foss-2021b-CUDA-11.4.1.eb b/easybuild/easyconfigs/t/TensorFlow-Datasets/TensorFlow-Datasets-4.8.3-foss-2021b-CUDA-11.4.1.eb new file mode 100644 index 00000000000..febc69e2102 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow-Datasets/TensorFlow-Datasets-4.8.3-foss-2021b-CUDA-11.4.1.eb @@ -0,0 +1,54 @@ +easyblock = 'PythonBundle' + +name = 'TensorFlow-Datasets' +version = '4.8.3' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.tensorflow.org/datasets' +description = """ +TensorFlow Datasets is a collection of datasets ready to use, with TensorFlow or other Python ML frameworks, such as +Jax. All datasets are exposed as tf.data.Datasets , enabling easy-to-use and high-performance input pipelines. +""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +builddependencies = [ + ('CMake', '3.21.1') +] + +dependencies = [ + ('CUDA', '11.4.1', '', SYSTEM), + ('Python', '3.9.6'), + ('tqdm', '4.62.3'), + ('TensorFlow', '2.7.1', versionsuffix), +] + +sanity_pip_check = True +use_pip = True + +exts_list = [ + ('promise', '2.3', { + 'checksums': ['dfd18337c523ba4b6a58801c164c1904a9d4d1b1747c7d5dbf45b693a49d93d0'], + }), + ('googleapis-common-protos', '1.56.4', { + 'modulename': 'google', + 'checksums': ['c25873c47279387cfdcbdafa36149887901d36202cb645a0e4f29686bf6e4417'], + }), + ('tensorflow_metadata', '1.12.0', { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['4b86df305e5c8252df4c99a25074958f3772db57276fa6bd6a4d14fe482d8bc9'], + }), + ('etils', '1.0.0', { + 'checksums': ['d10982f7702422bea8635d5284b8bed629f51919fc122ac1e1e4abf45ec8f785'], + }), + ('dm-tree', '0.1.8', { + 'modulename': 'tree', + 'checksums': ['0fcaabbb14e7980377439e7140bd05552739ca5e515ecb3119f234acee4b9430'], + }), + (name, version, { + 'source_tmpl': '%(namelower)s-%(version)s.tar.gz', + 'checksums': ['5c9464c8a455347af0a5c1b6fe6636f2ecfa022001549a766c26d2e6cdd42bfc'], + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a-CUDA-11.7.0.eb new file mode 100644 index 00000000000..dc20d8bac90 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a-CUDA-11.7.0.eb @@ -0,0 +1,230 @@ +easyblock = 'PythonBundle' + +name = 'TensorFlow' +version = '2.11.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.tensorflow.org/' +description = "An open-source software library for Machine Intelligence" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('Bazel', '5.1.1'), + ('protobuf', '3.19.4'), + # git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053 + ('git', '2.36.0', '-nodocs'), + ('pybind11', '2.9.2'), + ('UnZip', '6.0'), +] +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('cuDNN', '8.4.1.50', versionsuffix, SYSTEM), + ('NCCL', '2.12.12', versionsuffix), + ('Python', '3.10.4'), + ('h5py', '3.7.0'), + ('cURL', '7.83.0'), + ('dill', '0.3.6'), + ('double-conversion', '3.2.0'), + ('flatbuffers', '2.0.7'), + ('giflib', '5.2.1'), + ('hwloc', '2.7.1'), + ('ICU', '71.1'), + ('JsonCpp', '1.9.5'), + ('libjpeg-turbo', '2.1.3'), + ('LMDB', '0.9.29'), + ('NASM', '2.15.05'), + ('nsync', '1.25.0'), + ('SQLite', '3.38.3'), + ('protobuf-python', '3.19.4'), + ('libpng', '1.6.37'), + ('snappy', '1.1.9'), + ('zlib', '1.2.12'), + ('networkx', '2.8.4'), # required for pythran +] + +use_pip = True +sanity_pip_check = True + +# Dependencies created and updated using findPythonDeps.sh: +# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d +exts_list = [ + ('wrapt', '1.14.1', { + 'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'], + }), + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('tensorflow-estimator', version, { + 'source_tmpl': 'tensorflow_estimator-%(version)s-py2.py3-none-any.whl', + 'checksums': ['ea3b64acfff3d9a244f06178c9bdedcbdd3f125b67d0888dba8229498d06468b'], + }), + ('Werkzeug', '2.2.2', { + 'checksums': ['7ea2d48322cc7c0f8b3a215ed73eabd7b5d75d0b50e31ab006286ccff9e00b8f'], + }), + ('tensorboard-plugin-wit', '1.8.1', { + 'source_tmpl': 'tensorboard_plugin_wit-%(version)s-py3-none-any.whl', + 'checksums': ['ff26bdd583d155aa951ee3b152b3d0cffae8005dc697f72b44a8e8c2a77a8cbe'], + }), + ('tensorboard-data-server', '0.6.1', { + 'source_tmpl': 'tensorboard_data_server-%(version)s-py3-none-any.whl', + 'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'], + }), + ('Markdown', '3.4.1', { + 'checksums': ['3b809086bb6efad416156e00a0da66fe47618a5d6918dd688f53f40c8e4cfeff'], + }), + ('grpcio', '1.51.1', { + 'modulename': 'grpc', + 'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ", + 'checksums': ['e6dfc2b6567b1c261739b43d9c59d201c1b89e017afd9e684d85aa7a186c9f7a'], + }), + ('oauthlib', '3.2.2', { + 'checksums': ['9859c40929662bec5d64f34d01c99e093149682a3f38915dc0655d5a633dd918'], + }), + ('requests-oauthlib', '1.3.1', { + 'checksums': ['75beac4a47881eeb94d5ea5d6ad31ef88856affe2332b9aafb52c6452ccf0d7a'], + }), + ('rsa', '4.9', { + 'checksums': ['e38464a49c6c85d7f1351b0126661487a7e0a14a50f1675ec50eb34d4f20ef21'], + }), + ('pyasn1-modules', '0.2.8', { + 'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'], + }), + ('cachetools', '5.2.1', { + 'checksums': ['5991bc0e08a1319bb618d3195ca5b6bc76646a49c21d55962977197b301cc1fe'], + }), + ('google-auth', '2.16.0', { + 'modulename': 'google.auth', + 'checksums': ['ed7057a101af1146f0554a769930ac9de506aeca4fd5af6543ebe791851a9fbd'], + }), + ('google-auth-oauthlib', '0.4.6', { + 'checksums': ['a90a072f6993f2c327067bf65270046384cda5a8ecb20b94ea9a687f1f233a7a'], + }), + ('absl-py', '1.4.0', { + 'modulename': 'absl', + 'checksums': ['d2c244d01048ba476e7c080bd2c6df5e141d211de80223460d5b3b8a2a58433d'], + }), + ('tensorboard', '2.11.1', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['0c7529f3f43691e8cc2ece8e564c2e103c51ade317c6af626d415239b5088018'], + }), + ('opt-einsum', '3.3.0', { + 'source_tmpl': 'opt_einsum-%(version)s.tar.gz', + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('keras', version, { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['38c6fff0ea9a8b06a2717736565c92a73c8cd9b1c239e7125ccb188b7848f65e'], + }), + ('google-pasta', '0.2.0', { + 'modulename': 'pasta', + 'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'], + }), + ('astunparse', '1.6.3', { + 'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'], + }), + # Version <= 0.4.0 required by TF: https://github.com/tensorflow/tensorflow/issues/56244 + ('gast', '0.4.0', { + 'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'], + }), + # (newer) pythran and beniget in SciPy-Bundle require gast 0.5 + ('beniget', '0.3.0', { + 'checksums': ['062c893be9cdf87c3144fb15041cce4d81c67107c1591952cd45fdce789a0ff1'], + }), + ('pythran', '0.9.11', { + 'checksums': ['a317f91e2aade9f6550dc3bf40b5caeb45b7e012daf27e2b3e4ad928edb01667'], + }), + # Required by tests + ('portpicker', '1.5.2', { + 'checksums': ['c55683ad725f5c00a41bc7db0225223e8be024b1fa564d039ed3390e4fd48fb3'], + }), + # System dependencies + ('tblib', '1.7.0', { + 'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'], + }), + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + # Optional profile plugin + dependency + ('gviz-api', '1.10.0', { + 'source_tmpl': 'gviz_api-%(version)s.tar.gz', + 'checksums': ['846692dd8cc73224fc31b18e41589bd934e1cc05090c6576af4b4b26c2e71b90'], + }), + ('tensorboard-plugin-profile', '2.11.1', { + 'source_tmpl': 'tensorboard_plugin_profile-%(version)s.tar.gz', + 'checksums': ['7a97c02d502fde98a0336aadcab15b37169744d5bf6966af7d576c7a3f0a89f4'], + }), + (name, version, { + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'], + 'patches': [ + '%(name)s-2.4.0_dont-use-var-lock.patch', + '%(name)s-2.5.0-fix-alias-violation-in-absl.patch', + '%(name)s-2.5.0_fix-crash-on-shutdown.patch', + '%(name)s-2.8.4_exclude-xnnpack-on-ppc.patch', + '%(name)s-2.8.4_resolve-gcc-symlinks.patch', + '%(name)s-2.9.1_remove-duplicate-gpu-tests.patch', + '%(name)s-%(version)s_disable-avx512-extensions.patch', + '%(name)s-%(version)s_fix-eigen-atan-on-PPC.patch', + '%(name)s-%(version)s_fix-eigen-gemm-on-PPC.patch', + '%(name)s-%(version)s_fix-link-error.patch', + '%(name)s-%(version)s_remove-libclang-and-io-gcs-deps.patch', + ], + 'checksums': [ + {'v2.11.0.tar.gz': '99c732b92b1b37fc243a559e02f9aef5671771e272758aa4aec7f34dc92dac48'}, + {'TensorFlow-2.4.0_dont-use-var-lock.patch': + 'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5'}, + {'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch': + '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75'}, + {'TensorFlow-2.5.0_fix-crash-on-shutdown.patch': + '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd'}, + {'TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch': + 'ebd404ac56cc4ca662483f1f591e62e11749361be57a7ba5f4b2f0d03e829884'}, + {'TensorFlow-2.8.4_resolve-gcc-symlinks.patch': + '43ce9acc6bffff68a31d2263d0064d272999b2e0a2c6546690287cd1c9c90f04'}, + {'TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch': + '6fe50faab28387c622c68dc3fc0cbfb2a51000cd750c1a82f8420b54fcd2509f'}, + {'TensorFlow-2.11.0_disable-avx512-extensions.patch': + 'fb8e7694b5d2377cc44e6674ff85a7c50dc725f2f507cbcfda65f129f534b1cc'}, + {'TensorFlow-2.11.0_fix-eigen-atan-on-PPC.patch': + 'd9f4779f72ffd2c5f9c5da0a7735328dd25756515edccf603087dba2bf4d1612'}, + {'TensorFlow-2.11.0_fix-eigen-gemm-on-PPC.patch': + '4f18ff0563b0ef8556904db1bb4974f8068bf0d2ee1effb24e0c779eb32517e3'}, + {'TensorFlow-2.11.0_fix-link-error.patch': + '0a2f5c9c5be425f305bdc08f5a5ffce210e66f6ad4120d94ea0209246fc0449f'}, + {'TensorFlow-2.11.0_remove-libclang-and-io-gcs-deps.patch': + '21d5723ab4e9a3be349cf3d57bb55cbe43e28785a8c8b19c52cee9dcc4dcf0de'}, + ], + 'test_script': 'TensorFlow-2.x_mnist-test.py', + 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,' + '-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_tag_filters_gpu': 'gpu,-no_gpu,-nogpu,-gpu_cupti,-no_cuda11,' + '-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_targets': [ + '//tensorflow/core/...', + '-//tensorflow/core:example_java_proto', + '-//tensorflow/core/example:example_protos_closure', + '//tensorflow/cc/...', + '//tensorflow/c/...', + '//tensorflow/python/...', + '-//tensorflow/c/eager:c_api_test_gpu', + '-//tensorflow/c/eager:c_api_distributed_test', + '-//tensorflow/c/eager:c_api_distributed_test_gpu', + '-//tensorflow/c/eager:c_api_cluster_test_gpu', + '-//tensorflow/c/eager:c_api_remote_function_test_gpu', + '-//tensorflow/c/eager:c_api_remote_test_gpu', + '-//tensorflow/core/common_runtime:collective_param_resolver_local_test', + '-//tensorflow/core/common_runtime:mkl_layout_pass_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_ops_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_test', + '-//tensorflow/core/ir/importexport/tests/roundtrip/...', + ], + 'testopts': "--test_timeout=3600 --test_size_filters=small", + 'testopts_gpu': "--test_timeout=3600 --test_size_filters=small " + "--run_under=//tensorflow/tools/ci_build/gpu_build:parallel_gpu_execute", + 'with_xla': True, + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a.eb new file mode 100644 index 00000000000..8d80022bd98 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0-foss-2022a.eb @@ -0,0 +1,226 @@ +easyblock = 'PythonBundle' + +name = 'TensorFlow' +version = '2.11.0' + +homepage = 'https://www.tensorflow.org/' +description = "An open-source software library for Machine Intelligence" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('Bazel', '5.1.1'), + ('protobuf', '3.19.4'), + # git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053 + ('git', '2.36.0', '-nodocs'), + ('pybind11', '2.9.2'), + ('UnZip', '6.0'), +] +dependencies = [ + ('Python', '3.10.4'), + ('h5py', '3.7.0'), + ('cURL', '7.83.0'), + ('dill', '0.3.6'), + ('double-conversion', '3.2.0'), + ('flatbuffers', '2.0.7'), + ('giflib', '5.2.1'), + ('hwloc', '2.7.1'), + ('ICU', '71.1'), + ('JsonCpp', '1.9.5'), + ('libjpeg-turbo', '2.1.3'), + ('LMDB', '0.9.29'), + ('NASM', '2.15.05'), + ('nsync', '1.25.0'), + ('SQLite', '3.38.3'), + ('protobuf-python', '3.19.4'), + ('libpng', '1.6.37'), + ('snappy', '1.1.9'), + ('zlib', '1.2.12'), + ('networkx', '2.8.4'), # required for pythran +] + +use_pip = True +sanity_pip_check = True + +# Dependencies created and updated using findPythonDeps.sh: +# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d +exts_list = [ + ('wrapt', '1.14.1', { + 'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'], + }), + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('tensorflow-estimator', version, { + 'source_tmpl': 'tensorflow_estimator-%(version)s-py2.py3-none-any.whl', + 'checksums': ['ea3b64acfff3d9a244f06178c9bdedcbdd3f125b67d0888dba8229498d06468b'], + }), + ('Werkzeug', '2.2.2', { + 'checksums': ['7ea2d48322cc7c0f8b3a215ed73eabd7b5d75d0b50e31ab006286ccff9e00b8f'], + }), + ('tensorboard-plugin-wit', '1.8.1', { + 'source_tmpl': 'tensorboard_plugin_wit-%(version)s-py3-none-any.whl', + 'checksums': ['ff26bdd583d155aa951ee3b152b3d0cffae8005dc697f72b44a8e8c2a77a8cbe'], + }), + ('tensorboard-data-server', '0.6.1', { + 'source_tmpl': 'tensorboard_data_server-%(version)s-py3-none-any.whl', + 'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'], + }), + ('Markdown', '3.4.1', { + 'checksums': ['3b809086bb6efad416156e00a0da66fe47618a5d6918dd688f53f40c8e4cfeff'], + }), + ('grpcio', '1.51.1', { + 'modulename': 'grpc', + 'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ", + 'checksums': ['e6dfc2b6567b1c261739b43d9c59d201c1b89e017afd9e684d85aa7a186c9f7a'], + }), + ('oauthlib', '3.2.2', { + 'checksums': ['9859c40929662bec5d64f34d01c99e093149682a3f38915dc0655d5a633dd918'], + }), + ('requests-oauthlib', '1.3.1', { + 'checksums': ['75beac4a47881eeb94d5ea5d6ad31ef88856affe2332b9aafb52c6452ccf0d7a'], + }), + ('rsa', '4.9', { + 'checksums': ['e38464a49c6c85d7f1351b0126661487a7e0a14a50f1675ec50eb34d4f20ef21'], + }), + ('pyasn1-modules', '0.2.8', { + 'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'], + }), + ('cachetools', '5.2.1', { + 'checksums': ['5991bc0e08a1319bb618d3195ca5b6bc76646a49c21d55962977197b301cc1fe'], + }), + ('google-auth', '2.16.0', { + 'modulename': 'google.auth', + 'checksums': ['ed7057a101af1146f0554a769930ac9de506aeca4fd5af6543ebe791851a9fbd'], + }), + ('google-auth-oauthlib', '0.4.6', { + 'checksums': ['a90a072f6993f2c327067bf65270046384cda5a8ecb20b94ea9a687f1f233a7a'], + }), + ('absl-py', '1.4.0', { + 'modulename': 'absl', + 'checksums': ['d2c244d01048ba476e7c080bd2c6df5e141d211de80223460d5b3b8a2a58433d'], + }), + ('tensorboard', '2.11.1', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['0c7529f3f43691e8cc2ece8e564c2e103c51ade317c6af626d415239b5088018'], + }), + ('opt-einsum', '3.3.0', { + 'source_tmpl': 'opt_einsum-%(version)s.tar.gz', + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('keras', version, { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['38c6fff0ea9a8b06a2717736565c92a73c8cd9b1c239e7125ccb188b7848f65e'], + }), + ('google-pasta', '0.2.0', { + 'modulename': 'pasta', + 'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'], + }), + ('astunparse', '1.6.3', { + 'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'], + }), + # Version <= 0.4.0 required by TF: https://github.com/tensorflow/tensorflow/issues/56244 + ('gast', '0.4.0', { + 'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'], + }), + # (newer) pythran and beniget in SciPy-Bundle require gast 0.5 + ('beniget', '0.3.0', { + 'checksums': ['062c893be9cdf87c3144fb15041cce4d81c67107c1591952cd45fdce789a0ff1'], + }), + ('pythran', '0.9.11', { + 'checksums': ['a317f91e2aade9f6550dc3bf40b5caeb45b7e012daf27e2b3e4ad928edb01667'], + }), + # Required by tests + ('portpicker', '1.5.2', { + 'checksums': ['c55683ad725f5c00a41bc7db0225223e8be024b1fa564d039ed3390e4fd48fb3'], + }), + # System dependencies + ('tblib', '1.7.0', { + 'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'], + }), + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + # Optional profile plugin + dependency + ('gviz-api', '1.10.0', { + 'source_tmpl': 'gviz_api-%(version)s.tar.gz', + 'checksums': ['846692dd8cc73224fc31b18e41589bd934e1cc05090c6576af4b4b26c2e71b90'], + }), + ('tensorboard-plugin-profile', '2.11.1', { + 'source_tmpl': 'tensorboard_plugin_profile-%(version)s.tar.gz', + 'checksums': ['7a97c02d502fde98a0336aadcab15b37169744d5bf6966af7d576c7a3f0a89f4'], + }), + (name, version, { + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'], + 'patches': [ + '%(name)s-2.4.0_dont-use-var-lock.patch', + '%(name)s-2.5.0-fix-alias-violation-in-absl.patch', + '%(name)s-2.5.0_fix-crash-on-shutdown.patch', + '%(name)s-2.8.4_exclude-xnnpack-on-ppc.patch', + '%(name)s-2.8.4_resolve-gcc-symlinks.patch', + '%(name)s-2.9.1_remove-duplicate-gpu-tests.patch', + '%(name)s-%(version)s_disable-avx512-extensions.patch', + '%(name)s-%(version)s_fix-eigen-atan-on-PPC.patch', + '%(name)s-%(version)s_fix-eigen-gemm-on-PPC.patch', + '%(name)s-%(version)s_fix-link-error.patch', + '%(name)s-%(version)s_remove-libclang-and-io-gcs-deps.patch', + ], + 'checksums': [ + {'v2.11.0.tar.gz': '99c732b92b1b37fc243a559e02f9aef5671771e272758aa4aec7f34dc92dac48'}, + {'TensorFlow-2.4.0_dont-use-var-lock.patch': + 'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5'}, + {'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch': + '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75'}, + {'TensorFlow-2.5.0_fix-crash-on-shutdown.patch': + '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd'}, + {'TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch': + 'ebd404ac56cc4ca662483f1f591e62e11749361be57a7ba5f4b2f0d03e829884'}, + {'TensorFlow-2.8.4_resolve-gcc-symlinks.patch': + '43ce9acc6bffff68a31d2263d0064d272999b2e0a2c6546690287cd1c9c90f04'}, + {'TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch': + '6fe50faab28387c622c68dc3fc0cbfb2a51000cd750c1a82f8420b54fcd2509f'}, + {'TensorFlow-2.11.0_disable-avx512-extensions.patch': + 'fb8e7694b5d2377cc44e6674ff85a7c50dc725f2f507cbcfda65f129f534b1cc'}, + {'TensorFlow-2.11.0_fix-eigen-atan-on-PPC.patch': + 'd9f4779f72ffd2c5f9c5da0a7735328dd25756515edccf603087dba2bf4d1612'}, + {'TensorFlow-2.11.0_fix-eigen-gemm-on-PPC.patch': + '4f18ff0563b0ef8556904db1bb4974f8068bf0d2ee1effb24e0c779eb32517e3'}, + {'TensorFlow-2.11.0_fix-link-error.patch': + '0a2f5c9c5be425f305bdc08f5a5ffce210e66f6ad4120d94ea0209246fc0449f'}, + {'TensorFlow-2.11.0_remove-libclang-and-io-gcs-deps.patch': + '21d5723ab4e9a3be349cf3d57bb55cbe43e28785a8c8b19c52cee9dcc4dcf0de'}, + ], + 'test_script': 'TensorFlow-2.x_mnist-test.py', + 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,' + '-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_tag_filters_gpu': 'gpu,-no_gpu,-nogpu,-gpu_cupti,-no_cuda11,' + '-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_targets': [ + '//tensorflow/core/...', + '-//tensorflow/core:example_java_proto', + '-//tensorflow/core/example:example_protos_closure', + '//tensorflow/cc/...', + '//tensorflow/c/...', + '//tensorflow/python/...', + '-//tensorflow/c/eager:c_api_test_gpu', + '-//tensorflow/c/eager:c_api_distributed_test', + '-//tensorflow/c/eager:c_api_distributed_test_gpu', + '-//tensorflow/c/eager:c_api_cluster_test_gpu', + '-//tensorflow/c/eager:c_api_remote_function_test_gpu', + '-//tensorflow/c/eager:c_api_remote_test_gpu', + '-//tensorflow/core/common_runtime:collective_param_resolver_local_test', + '-//tensorflow/core/common_runtime:mkl_layout_pass_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_ops_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_test', + '-//tensorflow/core/ir/importexport/tests/roundtrip/...', + ], + 'testopts': "--test_timeout=3600 --test_size_filters=small", + 'testopts_gpu': "--test_timeout=3600 --test_size_filters=small " + "--run_under=//tensorflow/tools/ci_build/gpu_build:parallel_gpu_execute", + 'with_xla': True, + }), +] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_disable-avx512-extensions.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_disable-avx512-extensions.patch new file mode 100644 index 00000000000..491872e541e --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_disable-avx512-extensions.patch @@ -0,0 +1,19 @@ +(Some of the) AVX512 extensions to Eigen introduced by TensorFlow are broken and return wrong values. +So disable them for now to keep AVX512 in the other code parts working. +See https://github.com/tensorflow/tensorflow/issues/49944 + +Author: Alexander Grund (TU Dresden) + +diff --git a/tensorflow/tsl/framework/fixedpoint/FixedPoint.h b/tensorflow/tsl/framework/fixedpoint/FixedPoint.h +index bb3def15189..85affe89c54 100644 +--- a/tensorflow/tsl/framework/fixedpoint/FixedPoint.h ++++ b/tensorflow/tsl/framework/fixedpoint/FixedPoint.h +@@ -20,7 +20,7 @@ limitations under the License. + #include "tensorflow/tsl/framework/fixedpoint_types.h" + + // Use optimized implementations whenever available +-#if defined(EIGEN_VECTORIZE_AVX512DQ) || defined(EIGEN_VECTORIZE_AVX512BW) ++#if 0 + #include "tensorflow/tsl/framework/fixedpoint/PacketMathAVX512.h" + #include "tensorflow/tsl/framework/fixedpoint/TypeCastingAVX512.h" + diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-atan-on-PPC.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-atan-on-PPC.patch new file mode 100644 index 00000000000..3d57bed62cb --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-atan-on-PPC.patch @@ -0,0 +1,38 @@ +Fix compilation failure on PowerPC: +external/eigen_archive/unsupported/Eigen/CXX11/../../../Eigen/src/Core/GenericPacketMath.h:862:67: error: no matching function for call to 'atan(const __vector(2) double&)' + +Add the upstream commit https://gitlab.com/libeigen/eigen/-/commit/886aad136111eeeb7604e1d17f62efcc4d824568 + +Author: Alexander Grund (TU Dresden) + +diff --git a/third_party/eigen3/disable-atan-on-ppc.patch b/third_party/eigen3/disable-atan-on-ppc.patch +new file mode 100644 +index 00000000000..4614799b66a +--- /dev/null ++++ b/third_party/eigen3/disable-atan-on-ppc.patch +@@ -0,0 +1,13 @@ ++diff --git a/Eigen/src/Core/arch/AltiVec/PacketMath.h b/Eigen/src/Core/arch/AltiVec/PacketMath.h ++index 37398de15..d9ddb5e35 100644 ++--- a/Eigen/src/Core/arch/AltiVec/PacketMath.h +++++ b/Eigen/src/Core/arch/AltiVec/PacketMath.h ++@@ -2708,7 +2708,7 @@ template<> struct packet_traits : default_packet_traits ++ HasAbs = 1, ++ HasSin = 0, ++ HasCos = 0, ++- HasATan = 1, +++ HasATan = 0, ++ HasLog = 0, ++ HasExp = 1, ++ HasSqrt = 1, +diff --git a/third_party/eigen3/workspace.bzl b/third_party/eigen3/workspace.bzl +index 91f471c3def..9fa96a38310 100644 +--- a/third_party/eigen3/workspace.bzl ++++ b/third_party/eigen3/workspace.bzl +@@ -14,6 +14,7 @@ def repo(): + tf_http_archive( + name = "eigen_archive", + build_file = "//third_party/eigen3:eigen_archive.BUILD", ++ patch_file = ["//third_party/eigen3:disable-atan-on-ppc.patch"], + sha256 = EIGEN_SHA256, + strip_prefix = "eigen-{commit}".format(commit = EIGEN_COMMIT), + urls = tf_mirror_urls("https://gitlab.com/libeigen/eigen/-/archive/{commit}/eigen-{commit}.tar.gz".format(commit = EIGEN_COMMIT)), diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-gemm-on-PPC.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-gemm-on-PPC.patch new file mode 100644 index 00000000000..1cbf1a35a03 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-eigen-gemm-on-PPC.patch @@ -0,0 +1,72 @@ +Fix a SIGSEGV in e.g. //tensorflow/core/grappler/optimizers:arithmetic_optimizer_test_cpu +See https://gitlab.com/libeigen/eigen/-/issues/2608 + +fix-ppc-gemm.patch based on https://gitlab.com/libeigen/eigen/-/merge_requests/1208 + +Author: Alexander Grund (TU Dresden) + +diff --git a/third_party/eigen3/fix-ppc-gemm.patch b/third_party/eigen3/fix-ppc-gemm.patch +new file mode 100644 +index 00000000000..c674c4b590e +--- /dev/null ++++ b/third_party/eigen3/fix-ppc-gemm.patch +@@ -0,0 +1,46 @@ ++diff --git a/Eigen/src/Core/arch/AltiVec/MatrixProduct.h b/Eigen/src/Core/arch/AltiVec/MatrixProduct.h ++index 3b3b558..44f9e16 100644 ++--- a/Eigen/src/Core/arch/AltiVec/MatrixProduct.h +++++ b/Eigen/src/Core/arch/AltiVec/MatrixProduct.h ++@@ -1760,7 +1760,7 @@ EIGEN_ALWAYS_INLINE void gemm_cols( ++ gemm_cols(res, blockA, blockB, depth, strideA, offsetA, strideB, offsetB, col, rows, remaining_rows, pAlpha, pMask); ++ ++ template ++-EIGEN_STRONG_INLINE void gemm_extra_cols( +++EIGEN_ALWAYS_INLINE void gemm_extra_cols( ++ const DataMapper& res, ++ const Scalar* blockA, ++ const Scalar* blockB, ++@@ -2194,7 +2194,7 @@ EIGEN_ALWAYS_INLINE void gemm_complex_cols( ++ gemm_complex_cols(res, blockA, blockB, depth, strideA, offsetA, strideB, offsetB, col, rows, remaining_rows, pAlphaReal, pAlphaImag, pMask); ++ ++ template ++-EIGEN_STRONG_INLINE void gemm_complex_extra_cols( +++EIGEN_ALWAYS_INLINE void gemm_complex_extra_cols( ++ const DataMapper& res, ++ const Scalar* blockA, ++ const Scalar* blockB, ++diff --git a/Eigen/src/Core/arch/AltiVec/MatrixProductCommon.h b/Eigen/src/Core/arch/AltiVec/MatrixProductCommon.h ++index 28868ca..1ac6629 100644 ++--- a/Eigen/src/Core/arch/AltiVec/MatrixProductCommon.h +++++ b/Eigen/src/Core/arch/AltiVec/MatrixProductCommon.h ++@@ -30,8 +30,8 @@ EIGEN_ALWAYS_INLINE void gemm_extra_row( ++ const Packet& pAlpha, ++ const Packet& pMask); ++ ++-template ++-EIGEN_STRONG_INLINE void gemm_extra_cols( +++template +++EIGEN_ALWAYS_INLINE void gemm_extra_cols( ++ const DataMapper& res, ++ const Scalar* blockA, ++ const Scalar* blockB, ++@@ -67,7 +67,7 @@ EIGEN_ALWAYS_INLINE void gemm_complex_extra_row( ++ const Packet& pMask); ++ ++ template ++-EIGEN_STRONG_INLINE void gemm_complex_extra_cols( +++EIGEN_ALWAYS_INLINE void gemm_complex_extra_cols( ++ const DataMapper& res, ++ const Scalar* blockA, ++ const Scalar* blockB, +diff --git a/third_party/eigen3/workspace.bzl b/third_party/eigen3/workspace.bzl +index 6c8744aeec4..2a2a7b474c9 100644 +--- a/third_party/eigen3/workspace.bzl ++++ b/third_party/eigen3/workspace.bzl +@@ -14,7 +14,7 @@ def repo(): + tf_http_archive( + name = "eigen_archive", + build_file = "//third_party/eigen3:eigen_archive.BUILD", +- patch_file = ["//third_party/eigen3:disable-atan-on-ppc.patch"], ++ patch_file = ["//third_party/eigen3:disable-atan-on-ppc.patch", "//third_party/eigen3:fix-ppc-gemm.patch"], + sha256 = EIGEN_SHA256, + strip_prefix = "eigen-{commit}".format(commit = EIGEN_COMMIT), + urls = tf_mirror_urls("https://gitlab.com/libeigen/eigen/-/archive/{commit}/eigen-{commit}.tar.gz".format(commit = EIGEN_COMMIT)), diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-link-error.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-link-error.patch new file mode 100644 index 00000000000..a492897700d --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_fix-link-error.patch @@ -0,0 +1,39 @@ +Fix errors during build such as +Traceback (most recent call last): + File "/bazel-root/21e00dc5c04b924b70ed7bedd0c3533e/execroot/org_tensorflow/bazel-out/ppc-opt/bin/tensorflow/create_tensorflow.python_api_tf_python_api_gen_v2.runfiles/org_tensorflow/tensorflow/python/pywrap_tensorflow.py", line 62, in + from tensorflow.python._pywrap_tensorflow_internal import * +ImportError: /bazel-root/21e00dc5c04b924b70ed7bedd0c3533e/execroot/org_tensorflow/bazel-out/ppc-opt/bin/tensorflow/create_tensorflow.python_api_tf_python_api_gen_v2.runfiles/org_tensorflow/tensorflow/python/_pywrap_tensorflow_internal.so: undefined symbol: LLVMInitializePowerPCAsmParser + +See https://github.com/tensorflow/tensorflow/pull/59326 + +Author: Alexander Grund (TU Dresden) + +diff --git a/tensorflow/compiler/xla/mlir/transforms/runtime/BUILD b/tensorflow/compiler/xla/mlir/transforms/runtime/BUILD +index 587d4b184c0..5ff10743cf8 100644 +--- a/tensorflow/compiler/xla/mlir/transforms/runtime/BUILD ++++ b/tensorflow/compiler/xla/mlir/transforms/runtime/BUILD +@@ -250,7 +250,23 @@ cc_library( + "@llvm-project//mlir:Parser", + "@llvm-project//mlir:Pass", + "@llvm-project//mlir:ToLLVMIRTranslation", +- ], ++ ] + select({ ++ "//tensorflow:arm_any": [ ++ "@llvm-project//llvm:AArch64AsmParser", ++ ], ++ "//tensorflow:linux_ppc64le": [ ++ "@llvm-project//llvm:PowerPCAsmParser", ++ ], ++ "//tensorflow:macos_arm64": [ ++ "@llvm-project//llvm:AArch64AsmParser", ++ ], ++ "//tensorflow:linux_s390x": [ ++ "@llvm-project//llvm:SystemZAsmParser", ++ ], ++ "//conditions:default": [ ++ "@llvm-project//llvm:X86AsmParser", ++ ], ++ }), + ) + + cc_library( diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_remove-libclang-and-io-gcs-deps.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_remove-libclang-and-io-gcs-deps.patch new file mode 100644 index 00000000000..77b9f524938 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.11.0_remove-libclang-and-io-gcs-deps.patch @@ -0,0 +1,38 @@ +This combines two patches from TensorFlow 2.7.1. + +tensorflow-io-gcs-filesystem is not available as a binary for all architectures and +building it requires TensorFlow to be installed, i.e. there is a cyclic dependency. +As it is not actually required (but optional) remove it from `REQUIRED_PACKAGES`. +See https://github.com/tensorflow/tensorflow/issues/56636 + +libclang was introduced in +https://github.com/tensorflow/tensorflow/commit/c211472000ff57bac7fcec9b0465cf73b37bf135 +> This is in preparation to open-source TF's TFRT backend. +> TFRT generates code using libclang python bindings as part of the build. +Hence it is not currently used and as it is not (easily) available for all architectures +simply remove it. + +Patch added by Simon Branford (University of Birmingham) +Updated by Alexander Grund (TU Dresden) + +diff --git a/tensorflow/tools/pip_package/setup.py b/tensorflow/tools/pip_package/setup.py +index 74a1962c334..e8f6eabe4a6 100644 +--- a/tensorflow/tools/pip_package/setup.py ++++ b/tensorflow/tools/pip_package/setup.py +@@ -88,7 +88,6 @@ REQUIRED_PACKAGES = [ + 'gast >= 0.2.1, <= 0.4.0', + 'google_pasta >= 0.1.1', + 'h5py >= 2.9.0', +- 'libclang >= 13.0.0', + 'numpy >= 1.20', + 'opt_einsum >= 2.3.2', + 'packaging', +@@ -105,8 +104,6 @@ REQUIRED_PACKAGES = [ + 'termcolor >= 1.1.0', + 'typing_extensions >= 3.6.6', + 'wrapt >= 1.11.0', +- 'tensorflow-io-gcs-filesystem >= 0.23.1;platform_machine!="arm64" or ' + +- 'platform_system!="Darwin"', + # grpcio does not build correctly on big-endian machines due to lack of + # BoringSSL support. + # See https://github.com/tensorflow/tensorflow/issues/17882. diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-foss-2020b.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-foss-2020b.eb index b7a9a39b865..503325ea6d7 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-foss-2020b.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-foss-2020b.eb @@ -161,6 +161,7 @@ exts_list = [ 'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch', 'TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch', 'TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch', + 'TensorFlow-2.5.3_fix-aarch64-build.patch', ], 'checksums': [ '233875ea27fc357f6b714b2a0de5f6ff124b50c1ee9b3b41f9e726e9e677b86c', # v2.5.0.tar.gz @@ -180,7 +181,9 @@ exts_list = [ # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', + {'TensorFlow-2.5.3_fix-aarch64-build.patch': + '9bfd9a3586bb04c131c4d07a40b0ef5c2e7f474dc986449fc68817d927af0c6d'}, ], 'test_script': 'TensorFlow-2.x_mnist-test.py', 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2019b-Python-3.7.4.eb index c49c3eddf10..10c4b07d14d 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2019b-Python-3.7.4.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2019b-Python-3.7.4.eb @@ -163,6 +163,7 @@ exts_list = [ 'TensorFlow-2.5.0_fix-cub-cuda-dep.patch', 'TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch', 'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch', + 'TensorFlow-2.5.3_fix-aarch64-build.patch', ], 'checksums': [ '233875ea27fc357f6b714b2a0de5f6ff124b50c1ee9b3b41f9e726e9e677b86c', # v2.5.0.tar.gz @@ -185,7 +186,7 @@ exts_list = [ # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-CUDA10-build.patch 'f6b44c82855bd2892ca67b528076acdaa75d8b9158aa25d84c808d1ce4d89256', # TensorFlow-2.5.0_fix-cub-cuda-dep.patch @@ -194,6 +195,8 @@ exts_list = [ 'b940d438e036faac24453bff2cf1834c5e1359e87e84d1f1999fa7a30b278fec', # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75', + {'TensorFlow-2.5.3_fix-aarch64-build.patch': + '9bfd9a3586bb04c131c4d07a40b0ef5c2e7f474dc986449fc68817d927af0c6d'}, ], 'test_script': 'TensorFlow-2.x_mnist-test.py', 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb index b4daf67aaa3..3ca12b1e635 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb @@ -167,6 +167,7 @@ exts_list = [ 'TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch', 'TensorFlow-2.5.0_fix-crash-on-shutdown.patch', 'TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch', + 'TensorFlow-2.5.3_fix-aarch64-build.patch', ], 'checksums': [ '233875ea27fc357f6b714b2a0de5f6ff124b50c1ee9b3b41f9e726e9e677b86c', # v2.5.0.tar.gz @@ -189,11 +190,13 @@ exts_list = [ # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch 'b940d438e036faac24453bff2cf1834c5e1359e87e84d1f1999fa7a30b278fec', + {'TensorFlow-2.5.3_fix-aarch64-build.patch': + '9bfd9a3586bb04c131c4d07a40b0ef5c2e7f474dc986449fc68817d927af0c6d'}, ], 'test_script': 'TensorFlow-2.x_mnist-test.py', 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch index 5d80e47df8f..eaed0decf23 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch @@ -1,37 +1,42 @@ -The comment is not true, the function actually takes the arguments as it should -Hence just redefine the function +Fix compile error on ARM: +> ./tensorflow/lite/kernels/internal/optimized/depthwiseconv_3x3_filter_common.h:132:58: error: cannot convert 'int32x2_t' to 'int8x8_t' -Author: Alexander Grund (TU Dresden) +From https://github.com/tensorflow/tensorflow/pull/53782 + +From 4463f25d1622d162f870ff685da20f2c6df5bc6a Mon Sep 17 00:00:00 2001 +From: Stephan Hartmann +Date: Sat, 15 Jan 2022 21:06:27 +0100 +Subject: [PATCH] Fix casting in vdotq_four_lane_s32() in TFLite + +When building with GCC and dotprod ARM extension enabled, +vreinterpret_s32_s8() casts int8x8_t to int32x2_t. However, third +argument of vdotq_lane_s32() expects parameter of type int8x8_t. +--- + .../optimized/depthwiseconv_3x3_filter_common.h | 10 ++++------ + 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/tensorflow/lite/kernels/internal/optimized/depthwiseconv_3x3_filter_common.h b/tensorflow/lite/kernels/internal/optimized/depthwiseconv_3x3_filter_common.h -index 916edd561ff..9c8025dac49 100644 +index 916edd561ff32..c519a81bc864d 100644 --- a/tensorflow/lite/kernels/internal/optimized/depthwiseconv_3x3_filter_common.h +++ b/tensorflow/lite/kernels/internal/optimized/depthwiseconv_3x3_filter_common.h -@@ -122,26 +122,7 @@ inline int32x4_t vpaddq_s32(int32x4_t a, int32x4_t b) { - #endif // !__aarch64__ - - #ifdef __ARM_FEATURE_DOTPROD --// The vdotq_lane_s32 takes int8x8t for the rhs parameter, whereas the actual --// instruction selects from between 4 32-bit (4x8-bit packed) sub-registers, an --// unusual interpretation of "lane". --inline int32x4_t vdotq_four_lane_s32(int32x4_t acc, int8x16_t lhs, -- int8x16_t rhs, const int lane) { -- switch (lane) { -- case 0: +@@ -129,16 +129,14 @@ inline int32x4_t vdotq_four_lane_s32(int32x4_t acc, int8x16_t lhs, + int8x16_t rhs, const int lane) { + switch (lane) { + case 0: - return vdotq_lane_s32(acc, lhs, vreinterpret_s32_s8(vget_low_s8(rhs)), 0); -- case 1: ++ return vdotq_lane_s32(acc, lhs, vget_low_s8(rhs), 0); + case 1: - return vdotq_lane_s32(acc, lhs, vreinterpret_s32_s8(vget_low_s8(rhs)), 1); -- case 2: ++ return vdotq_lane_s32(acc, lhs, vget_low_s8(rhs), 1); + case 2: - return vdotq_lane_s32(acc, lhs, vreinterpret_s32_s8(vget_high_s8(rhs)), - 0); -- case 3: -- default: ++ return vdotq_lane_s32(acc, lhs, vget_high_s8(rhs), 0); + case 3: + default: - return vdotq_lane_s32(acc, lhs, vreinterpret_s32_s8(vget_high_s8(rhs)), - 1); -- } --} -- -+#define vdotq_four_lane_s32 vdotq_lane_s32 - #else ++ return vdotq_lane_s32(acc, lhs, vget_high_s8(rhs), 1); + } + } - inline int32x4_t vdotq_s32(int32x4_t acc, int8x16_t lhs, int8x16_t rhs) { diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a-CUDA-11.3.1.eb index 32ddf1501b5..a476bb464a6 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a-CUDA-11.3.1.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a-CUDA-11.3.1.eb @@ -171,6 +171,7 @@ exts_list = [ 'TensorFlow-2.5.0_fix-compatibility-with-protobuf-3.17.patch', 'TensorFlow-2.5.0_fix-compatibility-with-CUDA-11.3.patch', 'TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch', + 'TensorFlow-2.5.3_fix-aarch64-build.patch', 'TensorFlow-2.5.3_relax-required-versions.patch', ], 'checksums': [ @@ -194,7 +195,7 @@ exts_list = [ # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch @@ -205,6 +206,8 @@ exts_list = [ 'e82db520e5e22f97c0dde2166f0d1a29e7ea828c2b4dfbc79dccc0d4cde5d95d', # TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch '4c32aba417e6ecb2642d5828b4ac618f1e4395f6c217cd621fa08a74433faa55', + {'TensorFlow-2.5.3_fix-aarch64-build.patch': + '9bfd9a3586bb04c131c4d07a40b0ef5c2e7f474dc986449fc68817d927af0c6d'}, # TensorFlow-2.5.3_relax-required-versions.patch 'e108c3877cf4a0cadc179290ec2098683367688bbbbc7d6fa9a321eb7020443c', ], diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a.eb index 5405077833e..1f3e1cc7312 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3-foss-2021a.eb @@ -165,6 +165,7 @@ exts_list = [ 'TensorFlow-2.5.0_fix-compatibility-with-protobuf-3.17.patch', 'TensorFlow-2.5.0_fix-compatibility-with-CUDA-11.3.patch', 'TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch', + 'TensorFlow-2.5.3_fix-aarch64-build.patch', 'TensorFlow-2.5.3_relax-required-versions.patch', ], 'checksums': [ @@ -187,7 +188,7 @@ exts_list = [ # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.5.0_fix-compatibility-with-protobuf-3.17.patch @@ -196,6 +197,8 @@ exts_list = [ 'e82db520e5e22f97c0dde2166f0d1a29e7ea828c2b4dfbc79dccc0d4cde5d95d', # TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch '4c32aba417e6ecb2642d5828b4ac618f1e4395f6c217cd621fa08a74433faa55', + {'TensorFlow-2.5.3_fix-aarch64-build.patch': + '9bfd9a3586bb04c131c4d07a40b0ef5c2e7f474dc986449fc68817d927af0c6d'}, # TensorFlow-2.5.3_relax-required-versions.patch 'e108c3877cf4a0cadc179290ec2098683367688bbbbc7d6fa9a321eb7020443c', ], diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3_fix-aarch64-build.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3_fix-aarch64-build.patch new file mode 100644 index 00000000000..c45e97f766f --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.5.3_fix-aarch64-build.patch @@ -0,0 +1,24 @@ +Without this tf_to_kernel fails to link on AARCH64 + +Picked from https://github.com/tensorflow/tensorflow/commit/4933ada8c2b4b523acc94baea2609f0cce70a083 + +Author: Alexander Grund (TU Dresden) + +diff --git a/tensorflow/core/platform/default/build_config.bzl b/tensorflow/core/platform/default/build_config.bzl +index d0dadd12108..bf6c631fdf6 100644 +--- a/tensorflow/core/platform/default/build_config.bzl ++++ b/tensorflow/core/platform/default/build_config.bzl +@@ -795,9 +795,10 @@ def tf_google_mobile_srcs_only_runtime(): + return [] + + def if_llvm_aarch64_available(then, otherwise = []): +- # TODO(b/...): The TF XLA build fails when adding a dependency on +- # @llvm/llvm-project/llvm:aarch64_target. +- return otherwise ++ return select({ ++ "//tensorflow:linux_aarch64": then, ++ "//conditions:default": otherwise, ++ }) + + def if_llvm_system_z_available(then, otherwise = []): + return select({ diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a-CUDA-11.3.1.eb index 21750d02e0a..9bc60b3e2e6 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a-CUDA-11.3.1.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a-CUDA-11.3.1.eb @@ -184,7 +184,7 @@ exts_list = [ # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a.eb index cb0493abde2..2a4c68371cf 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.6.0-foss-2021a.eb @@ -177,7 +177,7 @@ exts_list = [ # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.5.0_fix_numpy_1.20_compatibility.patch diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb index 6f8467a3d68..77b91670e2c 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb @@ -223,7 +223,7 @@ exts_list = [ # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.7.1_fix_protobuf_error_message.patch diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b.eb index e54e43b8deb..ae6d7df989c 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.7.1-foss-2021b.eb @@ -219,7 +219,7 @@ exts_list = [ # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75', # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029', # TensorFlow-2.5.0_fix-crash-on-shutdown.patch '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', # TensorFlow-2.7.1_fix_protobuf_error_message.patch diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4-foss-2021b.eb b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4-foss-2021b.eb index a3e3a25f20d..302f3bd958d 100644 --- a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4-foss-2021b.eb +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4-foss-2021b.eb @@ -195,7 +195,7 @@ exts_list = [ {'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch': '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75'}, {'TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch': - '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8'}, + '5edea55ce87d5adb14f6ed6996f308879e268b8cec760cf11288e3a56179a029'}, {'TensorFlow-2.5.0_fix-crash-on-shutdown.patch': '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd'}, {'TensorFlow-2.7.1_remove-duplicate-gpu-tests.patch': diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch new file mode 100644 index 00000000000..1a0938252be --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch @@ -0,0 +1,18 @@ +XNNPACK is not supported on PowerPC so disable it by default. +See https://github.com/tensorflow/tensorflow/issues/58768 + +Author: Alexander Grund (TU Dresden) + +diff --git a/tensorflow/lite/BUILD b/tensorflow/lite/BUILD +index 198f949b341..d15dcf9a80d 100644 +--- a/tensorflow/lite/BUILD ++++ b/tensorflow/lite/BUILD +@@ -709,6 +709,8 @@ cc_library( + deps = select({ + "//tensorflow:macos": [], + "//tensorflow:fuchsia": [], ++ # XNNPACK is not supported on PPC ++ "//tensorflow:linux_ppc64le": [], + "//conditions:default": [":tflite_with_xnnpack_enabled"], + }), + ) diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch new file mode 100644 index 00000000000..42cdce7c9fd --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch @@ -0,0 +1,28 @@ +Fix for "undeclared inclusion(s) in rule" errors when the installation directory +for GCC is hosted in a path that is a symlink to another path. + +From https://github.com/tensorflow/tensorflow/pull/56360 + +From b3a8fdbcb79e723f8d62f86bddcfdfb73fe76291 Mon Sep 17 00:00:00 2001 +From: Jinzhe Zeng +Date: Sat, 4 Jun 2022 19:06:58 -0400 +Subject: [PATCH] resolve gcc_host_compiler_path in a symlink directory + +Resolves a missing dependency declarations error, when gcc_host_compiler_path is in a symlink directory resolving to other directories. +--- + configure.py | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/configure.py b/configure.py +index bf338bdda2297..77af09a22a05d 100644 +--- a/configure.py ++++ b/configure.py +@@ -619,7 +619,7 @@ def prompt_loop_or_load_from_env(environ_cp, + 'Assuming to be a scripting mistake.' % + (var_name, n_ask_attempts)) + +- if resolve_symlinks and os.path.islink(val): ++ if resolve_symlinks: + val = os.path.realpath(val) + environ_cp[var_name] = val + return val diff --git a/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch new file mode 100644 index 00000000000..7701d85e612 --- /dev/null +++ b/easybuild/easyconfigs/t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch @@ -0,0 +1,55 @@ +TensorFlow adds some GPU tests twice increasing the runtime of the test suite. +This filters out the test part meant for CPU. + +See https://github.com/tensorflow/tensorflow/issues/47081 +From https://github.com/tensorflow/tensorflow/pull/59129 + +Author: Alexander Grund (TU Dresden) +--- + tensorflow/tensorflow.bzl | 33 +++++++++++++++++---------------- + 1 file changed, 17 insertions(+), 16 deletions(-) + +diff --git a/tensorflow/tensorflow.bzl b/tensorflow/tensorflow.bzl +index 649c8e22dcc95..d3fc0e3221497 100644 +--- a/tensorflow/tensorflow.bzl ++++ b/tensorflow/tensorflow.bzl +@@ -1461,22 +1461,23 @@ def tf_gpu_cc_test( + linkopts = [], + **kwargs): + targets = [] +- tf_cc_test( +- name = name, +- size = size, +- srcs = srcs, +- args = args, +- data = data, +- extra_copts = extra_copts + if_cuda(["-DNV_CUDNN_DISABLE_EXCEPTION"]), +- kernels = kernels, +- linkopts = linkopts, +- linkstatic = linkstatic, +- suffix = "_cpu", +- tags = tags, +- deps = deps, +- **kwargs +- ) +- targets.append(name + "_cpu") ++ if 'gpu' not in tags: ++ tf_cc_test( ++ name = name, ++ size = size, ++ srcs = srcs, ++ args = args, ++ data = data, ++ extra_copts = extra_copts + if_cuda(["-DNV_CUDNN_DISABLE_EXCEPTION"]), ++ kernels = kernels, ++ linkopts = linkopts, ++ linkstatic = linkstatic, ++ suffix = "_cpu", ++ tags = tags, ++ deps = deps, ++ **kwargs ++ ) ++ targets.append(name + "_cpu") + tf_cc_test( + name = name, + size = size, diff --git a/easybuild/easyconfigs/t/Tk/Tk-8.6.12-GCCcore-12.2.0.eb b/easybuild/easyconfigs/t/Tk/Tk-8.6.12-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..cbc6929a7ba --- /dev/null +++ b/easybuild/easyconfigs/t/Tk/Tk-8.6.12-GCCcore-12.2.0.eb @@ -0,0 +1,40 @@ +easyblock = 'ConfigureMake' + +name = 'Tk' +version = '8.6.12' + +homepage = 'https://www.tcl.tk/' +description = """Tk is an open source, cross-platform widget toolchain that provides a library of basic elements for + building a graphical user interface (GUI) in many different programming languages.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ["https://prdownloads.sourceforge.net/tcl"] +sources = ['%(namelower)s%(version)s-src.tar.gz'] +patches = ['Tk-8.6.4_different-prefix-with-tcl.patch'] +checksums = [ + {'tk8.6.12-src.tar.gz': '12395c1f3fcb6bed2938689f797ea3cdf41ed5cb6c4766eec8ac949560310630'}, + {'Tk-8.6.4_different-prefix-with-tcl.patch': '7a6daa8349393af3d340e774aebf07c7410c51e01bc654ceb3679877063b961d'}, +] + +builddependencies = [('binutils', '2.39')] +dependencies = [ + ('Tcl', version), + ('X11', '20221110'), + ('zlib', '1.2.12'), +] + +configopts = '--enable-threads --with-tcl=$EBROOTTCL/lib CFLAGS="-I$EBROOTTCL/include"' + +installopts = "&& make install-private-headers" + +postinstallcmds = ["ln -s wish%(version_major_minor)s %(installdir)s/bin/wish"] + +sanity_check_paths = { + 'files': ["bin/wish", "lib/tkConfig.sh", "include/tkInt.h"], + 'dirs': [], +} + +start_dir = 'unix' + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/t/Tkinter/Tkinter-3.10.8-GCCcore-12.2.0.eb b/easybuild/easyconfigs/t/Tkinter/Tkinter-3.10.8-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..49050c25e63 --- /dev/null +++ b/easybuild/easyconfigs/t/Tkinter/Tkinter-3.10.8-GCCcore-12.2.0.eb @@ -0,0 +1,25 @@ +name = 'Tkinter' +version = '3.10.8' + +homepage = 'https://python.org/' +description = "Tkinter module, built with the Python buildsystem" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/python/%(version)s/'] +sources = ['Python-%(version)s.tgz'] +checksums = ['f400c3fb394b8bef1292f6dc1292c5fadc3533039a5bc0c3e885f3e16738029a'] + +builddependencies = [ + ('binutils', '2.39'), + ('libffi', '3.4.4'), +] + +dependencies = [ + ('Python', '3.10.8'), + ('Tk', '8.6.12'), + ('zlib', '1.2.12'), +] + +moduleclass = 'lang' diff --git a/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2-GCC-11.3.0-Python-2.7.18.eb b/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2-GCC-11.3.0-Python-2.7.18.eb new file mode 100644 index 00000000000..d3260e3dfcb --- /dev/null +++ b/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2-GCC-11.3.0-Python-2.7.18.eb @@ -0,0 +1,53 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Pablo Escobar Lopez +# Swiss Institute of Bioinformatics +# Biozentrum - University of Basel +# Modified by: Adam Huffman +# The Francis Crick Institute + +easyblock = 'ConfigureMake' + +name = 'TopHat' +version = '2.1.2' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'http://ccb.jhu.edu/software/%(namelower)s/' +description = "TopHat is a fast splice junction mapper for RNA-Seq reads." + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'cstd': 'gnu++98', 'pic': True} + +github_account = 'infphilo' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'tophat-2.0.13-zlib.patch', + 'TopHat-2.1.2_fix-configure.patch', +] +checksums = [ + {'v2.1.2.tar.gz': '15016b82255dad085d4ee7d970e50f0e53a280d466335553d47790d8344ff4b1'}, + {'tophat-2.0.13-zlib.patch': 'a33075c2affda995ddbd250933dbcaf94f68768b1eebead58a69705fc40306ef'}, + {'TopHat-2.1.2_fix-configure.patch': '5b92002848632f727381860f87f6b1b8867b60db6298c49b8387e5c61af9850d'}, +] + +builddependencies = [('Autotools', '20220317')] + +dependencies = [ + ('Boost', '1.79.0'), + ('zlib', '1.2.12'), + ('Python', '2.7.18', '-bare'), +] + +preconfigopts = './autogen.sh && ' +configopts = '--with-boost=$EBROOTBOOST' + +parallel = 1 + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["tophat --help 2>&1 | grep 'TopHat maps short sequences'"] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2_fix-configure.patch b/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2_fix-configure.patch new file mode 100644 index 00000000000..c717d95cce6 --- /dev/null +++ b/easybuild/easyconfigs/t/TopHat/TopHat-2.1.2_fix-configure.patch @@ -0,0 +1,13 @@ +fix for "error: AM_INIT_AUTOMAKE expanded multiple times" +author: Kenneth Hoste (HPC-UGent) +--- tophat-2.1.2/configure.ac.orig 2018-05-24 17:24:31.000000000 +0200 ++++ tophat-2.1.2/configure.ac 2023-03-10 14:44:29.924070336 +0100 +@@ -108,8 +108,6 @@ + CXXFLAGS="$CXXFLAGS $BAM_CPPFLAGS $BOOST_CPPFLAGS -I./SeqAn-1.4.2" + LDFLAGS="$BAM_LDFLAGS $BOOST_LDFLAGS $user_LDFLAGS" + +-AM_INIT_AUTOMAKE([-Wall foreign tar-pax foreign]) +- + # makefiles to configure + AC_CONFIG_FILES([Makefile src/Makefile]) + diff --git a/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1-foss-2022a.eb b/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1-foss-2022a.eb new file mode 100644 index 00000000000..42acaf50b99 --- /dev/null +++ b/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1-foss-2022a.eb @@ -0,0 +1,48 @@ +# easyblock = 'CMakeMake' + +name = 'Trilinos' +version = '13.4.1' + +homepage = 'https://trilinos.org' +description = """The Trilinos Project is an effort to develop algorithms and enabling technologies + within an object-oriented software framework for the solution of large-scale, complex multi-physics + engineering and scientific problems. A unique design feature of Trilinos is its focus on packages.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True, 'pic': True, 'strict': True} + +source_urls = ['https://github.com/trilinos/Trilinos/archive/refs/tags/'] +sources = ['trilinos-release-%s.tar.gz' % '-'.join(version.split('.'))] +patches = ['Trilinos-13.4.1_fix-seacas-NC-constants.patch'] +checksums = [ + {'trilinos-release-13-4-1.tar.gz': '5465cbff3de7ef4ac7d40eeff9d99342c00d9d20eee0a5f64f0a523093f5f1b3'}, + {'Trilinos-13.4.1_fix-seacas-NC-constants.patch': + 'df6215589abf582197a963c49ba853c1eca788261a1b1834099e7679794e9eed'}, +] + +builddependencies = [ + ('CMake', '3.23.1'), + ('SWIG', '4.0.2'), + ('Doxygen', '1.9.4'), + ('Perl', '5.34.1', '-minimal'), +] +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Boost.Python', '1.79.0'), + ('Boost', '1.79.0'), + ('SCOTCH', '7.0.1'), + ('SuiteSparse', '5.13.0', '-METIS-5.1.0'), + ('HDF5', '1.12.2'), + ('netCDF', '4.9.0'), + ('MATIO', '1.5.23'), + ('GLM', '0.9.9.8'), + ('X11', '20220504'), +] + +forward_deps = False +build_tests = False +configopts = '-DTrilinos_ENABLE_EXPLICIT_INSTANTIATION=ON ' +configopts += '-DKokkos_ENABLE_AGGRESSIVE_VECTORIZATION=ON ' + +moduleclass = 'numlib' diff --git a/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1_fix-seacas-NC-constants.patch b/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1_fix-seacas-NC-constants.patch new file mode 100644 index 00000000000..14ded8805ab --- /dev/null +++ b/easybuild/easyconfigs/t/Trilinos/Trilinos-13.4.1_fix-seacas-NC-constants.patch @@ -0,0 +1,38 @@ +From 5e1b19181110c52b76d13e3f60da2c8cf678c941 Mon Sep 17 00:00:00 2001 +From: Greg Sjaardema +Date: Tue, 7 Jun 2022 11:08:05 -0600 +Subject: [PATCH] EXODUS: Handle newer versions of netCDF symbols + +--- + packages/seacas/libraries/exodus/src/ex_utils.c | 10 +++++++--- + 1 file changed, 7 insertions(+), 3 deletions(-) + +diff --git a/packages/seacas/libraries/exodus/src/ex_utils.c b/packages/seacas/libraries/exodus/src/ex_utils.c +index 4c1cb9969e..9b3084e2fb 100644 +--- a/packages/seacas/libraries/exodus/src/ex_utils.c ++++ b/packages/seacas/libraries/exodus/src/ex_utils.c +@@ -1,5 +1,5 @@ + /* +- * Copyright(C) 1999-2021 National Technology & Engineering Solutions ++ * Copyright(C) 1999-2022 National Technology & Engineering Solutions + * of Sandia, LLC (NTESS). Under the terms of Contract DE-NA0003525 with + * NTESS, the U.S. Government retains certain rights in this software. + * +@@ -1741,8 +1741,12 @@ void ex__compress_variable(int exoid, int varid, int type) + for details on SZIP library and parameters. + */ + +- /* const int NC_SZIP_EC = 4; */ /* Selects entropy coding method for szip. */ +- const int NC_SZIP_NN = 32; /* Selects nearest neighbor coding method for szip. */ ++#if !defined(NC_SZIP_EC) ++ const int NC_SZIP_EC = 4; /* Selects entropy coding method for szip. */ ++#endif ++#if !defined(NC_SZIP_NN) ++ const int NC_SZIP_NN = 32; /* Selects nearest neighbor coding method for szip. */ ++#endif + /* Even and between 4 and 32; typical values are 8, 10, 16, 32 */ + const int SZIP_PIXELS_PER_BLOCK = + file->compression_level == 0 ? 32 : file->compression_level; +-- +GitLab + diff --git a/easybuild/easyconfigs/t/Trim_Galore/Trim_Galore-0.6.10-GCCcore-11.2.0.eb b/easybuild/easyconfigs/t/Trim_Galore/Trim_Galore-0.6.10-GCCcore-11.2.0.eb new file mode 100644 index 00000000000..b5f27e64489 --- /dev/null +++ b/easybuild/easyconfigs/t/Trim_Galore/Trim_Galore-0.6.10-GCCcore-11.2.0.eb @@ -0,0 +1,46 @@ +# Contribution from the Crick HPC team +# uploaded by J. Sassmannshausen +# Updated to version 0.6.2: Pavel Grochal (INUITS) +# Updated to version 0.6.5: Alex Domingo (VUB) +# Updated to version 0.6.7 by J. Sassmannshausen NHS/GSTT + +easyblock = 'Tarball' + +name = 'Trim_Galore' +version = '0.6.10' + +homepage = 'https://www.bioinformatics.babraham.ac.uk/projects/trim_galore/' +description = """Trim Galore! is a wrapper script to automate quality and adapter +trimming as well as quality control, with some added functionality to remove biased +methylation positions for RRBS sequence files (for directional, non-directional +(or paired-end) sequencing).""" + +toolchain = {'name': 'GCCcore', 'version': '11.2.0'} + +source_urls = ['https://github.com/FelixKrueger/TrimGalore/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['3a4e414fc658d6eb4356f1572351204e8475a9d7dc79f6798270b57d35bda017'] + +dependencies = [ + ('Python', '3.9.6'), + ('Java', '11', '', SYSTEM), + ('pigz', '2.6'), + ('Perl', '5.34.0'), + ('cutadapt', '3.5'), + ('FastQC', '0.11.9', '-Java-%(javaver)s', SYSTEM), +] + +postinstallcmds = [ + "mkdir %(installdir)s/bin && mv %(installdir)s/%(namelower)s %(installdir)s/bin/%(namelower)s", +] + +fix_perl_shebang_for = ['bin/%(namelower)s'] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = [('%(namelower)s', '-v')] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1-foss-2022a.eb b/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1-foss-2022a.eb new file mode 100644 index 00000000000..b808967c619 --- /dev/null +++ b/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1-foss-2022a.eb @@ -0,0 +1,63 @@ +## +# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia +# Homepage: https://staff.flinders.edu.au/research/deep-thought +# +# Authors:: Robert Qiao +# License:: Custom +# +# Notes:: +## + +name = 'Trinity' +version = '2.15.1' + +homepage = 'https://trinityrnaseq.github.io' +description = """Trinity represents a novel method for the efficient and robust de novo reconstruction + of transcriptomes from RNA-Seq data. Trinity combines three independent software modules: Inchworm, + Chrysalis, and Butterfly, applied sequentially to process large volumes of RNA-Seq reads.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/trinityrnaseq/trinityrnaseq/releases/download/%(name)s-v%(version)s'] +sources = ['trinityrnaseq-v%(version)s.FULL.tar.gz'] +patches = ['Trinity-%(version)s_fix-bamsifter.patch'] +checksums = [ + {'trinityrnaseq-v2.15.1.FULL.tar.gz': 'ba37e5f696d3d54e8749c4ba439901a3e97e14a4314a5229d7a069ad7b1ee580'}, + {'Trinity-2.15.1_fix-bamsifter.patch': 'f374d446f06b8059a3b7cc57c286fc20d79b43ac222f48244ab83fb410997d1d'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + ('CMake', '3.23.1'), +] + +# for reference, list of dependencies in the container image used upstream: +# https://github.com/trinityrnaseq/trinityrnaseq/blob/master/Docker/Dockerfile +dependencies = [ + ('Java', '11', '', SYSTEM), + ('ant', '1.10.12', '-Java-%(javaver)s', SYSTEM), + ('picard', '2.25.1', '-Java-%(javaver)s', SYSTEM), + ('GATK', '4.3.0.0', '-Java-%(javaver)s'), + ('Perl', '5.34.1'), + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('BLAST+', '2.13.0'), + ('BLAT', '3.7'), + ('Bowtie', '1.3.1'), + ('Bowtie2', '2.4.5'), + ('GMAP-GSNAP', '2023-02-17'), + ('HISAT2', '2.2.1'), + ('HTSlib', '1.15.1'), + ('Jellyfish', '2.3.0'), + ('kallisto', '0.48.0'), + ('ncurses', '6.3'), + ('RSEM', '1.3.3'), + ('Salmon', '1.9.0'), + ('SAMtools', '1.16.1'), + ('STAR', '2.7.10b'), + ('zlib', '1.2.12'), +] + +withsampledata = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1_fix-bamsifter.patch b/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1_fix-bamsifter.patch new file mode 100644 index 00000000000..02c23f15c76 --- /dev/null +++ b/easybuild/easyconfigs/t/Trinity/Trinity-2.15.1_fix-bamsifter.patch @@ -0,0 +1,28 @@ +Fix build of Trinity plugin bamsifter: +* add missing headers +* use external HTSlib from EasyBuild environment +* use compilation flags from environment +author: Alex Domingo (Vrije Universiteit Brussel) +--- trinity-plugins/bamsifter/Makefile.orig 2023-02-23 03:02:38.789520000 +0100 ++++ trinity-plugins/bamsifter/Makefile 2023-02-23 03:04:57.927569000 +0100 +@@ -2,8 +2,8 @@ + + cwd = $(shell pwd) + +-sift_bam_max_cov: sift_bam_max_cov.cpp htslib/version.h +- g++ -std=c++11 -o _sift_bam_max_cov sift_bam_max_cov.cpp -Wall -O2 -L./htslib/build/lib/ -I./htslib/build/include -lhts ++sift_bam_max_cov: sift_bam_max_cov.cpp ++ g++ -std=c++11 $(CXXFLAGS) -Wall -I$(EBROOTHTSLIB)/include -L$(EBROOTHTSLIB)/lib -lhts -o _sift_bam_max_cov sift_bam_max_cov.cpp + + + htslib/version.h : +--- trinity-plugins/bamsifter/sift_bam_max_cov.cpp.orig 2023-02-23 03:05:19.083304000 +0100 ++++ trinity-plugins/bamsifter/sift_bam_max_cov.cpp 2023-02-23 03:05:35.521079515 +0100 +@@ -11,6 +11,7 @@ + #include + #include + #include ++#include + + #include "htslib/sam.h" + #include "htslib/bgzf.h" diff --git a/easybuild/easyconfigs/t/texinfo/texinfo-7.0.2-GCCcore-11.3.0.eb b/easybuild/easyconfigs/t/texinfo/texinfo-7.0.2-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..ee3c6d3e6c8 --- /dev/null +++ b/easybuild/easyconfigs/t/texinfo/texinfo-7.0.2-GCCcore-11.3.0.eb @@ -0,0 +1,40 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'ConfigureMake' + +name = 'texinfo' +version = '7.0.2' + +homepage = 'https://www.gnu.org/software/texinfo/' +description = """Texinfo is the official documentation format of the GNU project.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['f211ec3261383e1a89e4555a93b9d017fe807b9c3992fb2dff4871dae6da54ad'] + +builddependencies = [('binutils', '2.38')] + +osdependencies = ['texlive'] + +preinstallopts = "make TEXMF=%(installdir)s/texmf install-tex && " + +# This will overwrite a users $TEXMFHOME so this module is best used as a build dependency +modextravars = {'TEXMFHOME': '%(installdir)s/texmf'} +modloadmsg = "\n\nWARNING: This texinfo module has (re)defined the value for the environment variable $TEXMFHOME.\n" +modloadmsg += "If you use a custom texmf directory (such as ~/texmf) you should copy files found in the\n" +modloadmsg += "new $TEXMFHOME to your custom directory and reset the value of $TEXMFHOME to point to that space:\n" +modloadmsg += "\tcp -r $TEXMFHOME/* /path/to/your/texmf\n" +modloadmsg += "\texport TEXMFHOME=/path/to/your/texmf\n\n" + +sanity_check_paths = { + 'files': [ + 'texmf/tex/texinfo/texinfo.tex', + 'bin/install-info', 'bin/makeinfo', 'bin/pdftexi2dvi', 'bin/pod2texi', 'bin/texi2pdf' + ], + 'dirs': ['bin', 'share', 'texmf'], +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/t/toil/toil-5.8.0-foss-2021a.eb b/easybuild/easyconfigs/t/toil/toil-5.8.0-foss-2021a.eb new file mode 100644 index 00000000000..55bde0edd83 --- /dev/null +++ b/easybuild/easyconfigs/t/toil/toil-5.8.0-foss-2021a.eb @@ -0,0 +1,126 @@ +## +# This is a contribution from SIB Swiss Institute of Bioinformatics +# Homepage: https://www.sib.swiss/research-infrastructure/competence-centers/vital-it +# +# Authors:: Sebastien Moretti +# +## + +easyblock = 'PythonBundle' + +name = 'toil' +version = '5.8.0' + +homepage = 'https://github.com/DataBiosphere/toil' +description = """A scalable, efficient, cross-platform (Linux/macOS) and easy-to-use workflow engine in pure Python.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +dependencies = [ + ('Python', '3.9.5'), + ('dill', '0.3.4'), + # For extras 'cwl' + ('cwltool', '3.1.20221008225030'), + ('PyYAML', '5.4.1'), + ('boto3', '1.20.13'), +] + +use_pip = True + +# TODO add pymesos, wes_client ? +exts_list = [ + ('typing-extensions', '4.4.0', { + 'source_tmpl': 'typing_extensions-%(version)s.tar.gz', + 'checksums': ['1511434bb92bf8dd198c12b1cc812e800d4181cfcb867674e0f8279cc93087aa'], + }), + ('addict', '2.4.0', { + 'checksums': ['b3b2210e0e067a281f5646c8c5db92e99b7231ea8b0eb5f74dbdf9e259d4e494'], + }), + ('blessed', '1.19.1', { + 'checksums': ['9a0d099695bf621d4680dd6c73f6ad547f6a3442fbdbe80c4b1daa1edbc492fc'], + }), + ('prefixed', '0.4.2', { + 'checksums': ['81f4e3bc15046e772713ab80f08690e61c52cceb20141425754eab5b00b130c9'], + }), + ('enlighten', '1.11.1', { + 'checksums': ['57abd98a3d3f83484ef9f91f9255f4d23c8b3097ecdb647c7b9b0049d600b7f8'], + }), + ('websocket-client', '1.4.2', { + 'modulename': 'websocket', + 'checksums': ['d6e8f90ca8e2dd4e8027c4561adeb9456b54044312dba655e7cae652ceb9ae59'], + }), + ('docker', '5.0.3', { + 'checksums': ['d916a26b62970e7c2f554110ed6af04c7ccff8e9f81ad17d0d40c75637e227fb'], + }), + ('py-tes', '0.4.2', { + 'modulename': 'tes', + 'checksums': ['f6926cd59b7dfc8e37840955bf1cc7c43ad4d99ba5eae100b6156c918617472c'], + }), + # extra cwl requirements + ('pydantic', '1.10.2', { + 'checksums': ['91b8e218852ef6007c2b98cd861601c6a09f1aa32bbbb74fab5b1c33d4a1e410'], + }), + ('galaxy-containers', '22.1.1', { + 'modulename': 'galaxy.containers', + 'checksums': ['41e0003b18e580175d443cf21e9c2d2eb21a265c012164f7255cdb0c03a76334'], + }), + ('bleach', '5.0.1', { + 'checksums': ['0d03255c47eb9bd2f26aa9bb7f2107732e7e8fe195ca2f64709fcf3b0a4a085c'], + }), + ('boltons', '21.0.0', { + 'checksums': ['65e70a79a731a7fe6e98592ecfb5ccf2115873d01dbc576079874629e5c90f13'], + }), + ('importlib-resources', '5.10.0', { + 'modulename': 'importlib_resources', + 'source_tmpl': 'importlib_resources-%(version)s.tar.gz', + 'checksums': ['c01b1b94210d9849f286b86bb51bcea7cd56dde0600d8db721d7b81330711668'], + }), + ('pycryptodome', '3.15.0', { + 'modulename': 'Crypto', + 'checksums': ['9135dddad504592bcc18b0d2d95ce86c3a5ea87ec6447ef25cfedea12d6018b8'], + }), + ('repoze.lru', '0.7', { + 'checksums': ['0429a75e19380e4ed50c0694e26ac8819b4ea7851ee1fc7583c8572db80aff77'], + }), + ('Routes', '2.5.1', { + 'modulename': 'routes', + 'checksums': ['b6346459a15f0cbab01a45a90c3d25caf980d4733d628b4cc1952b865125d053'], + }), + ('zipstream-new', '1.1.8', { + 'modulename': 'zipstream', + 'checksums': ['b031fe181b94e51678389d26b174bc76382605a078d7d5d8f5beae083f111c76'], + }), + ('PyPubSub', '4.0.3', { + 'modulename': 'pubsub', + 'source_tmpl': 'Pypubsub-%(version)s-py3-none-any.whl', + 'checksums': ['7f716bae9388afe01ff82b264ba8a96a8ae78b42bb1f114f2716ca8f9e404e2a'], + }), + ('boto', '2.49.0', { + 'checksums': ['ea0d3b40a2d852767be77ca343b58a9e3a4b00d9db440efb8da74b4e58025e5a'], + }), + ('galaxy-util', '22.1.1', { + 'modulename': 'galaxy.util', + 'checksums': ['70c1b79f2d2da64a7402f0dee70b4e4975ce49e14d6fa3a66d2e36f5ceb2bacf'], + }), + ('galaxy-tool-util', '22.1.4', { + 'modulename': 'galaxy.tool_util', + 'checksums': ['03e6ac9949c1422d3f872ffa7983180d6af07b5358ec4ed3b97180ebf43261d4'], + }), + (name, version, { + 'modulename': name, + 'use_pip_extras': 'cwl', + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['5eb9b968ddfa7badd81287bfccd3ae38d62ad4b4020e911c1936d393ae1d25a2'], + }), +] + +sanity_check_paths = { + 'files': ['bin/toil', 'bin/toil-cwl-runner'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["toil --help"] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/t/tqdm/tqdm-4.64.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/t/tqdm/tqdm-4.64.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..9d126d81da5 --- /dev/null +++ b/easybuild/easyconfigs/t/tqdm/tqdm-4.64.1-GCCcore-12.2.0.eb @@ -0,0 +1,25 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonPackage' + +name = 'tqdm' +version = '4.64.1' + +homepage = "https://github.com/tqdm/tqdm" +description = """A fast, extensible progress bar for Python and CLI""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['5f4f682a004951c1b450bc753c710e9280c5746ce6ffedee253ddbcbf54cf1e4'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('Python', '3.10.8')] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/u/UCX-CUDA/UCX-CUDA-1.13.1-GCCcore-12.2.0-CUDA-12.0.0.eb b/easybuild/easyconfigs/u/UCX-CUDA/UCX-CUDA-1.13.1-GCCcore-12.2.0-CUDA-12.0.0.eb old mode 100644 new mode 100755 index 3025ba35f6d..fc291f60b80 --- a/easybuild/easyconfigs/u/UCX-CUDA/UCX-CUDA-1.13.1-GCCcore-12.2.0-CUDA-12.0.0.eb +++ b/easybuild/easyconfigs/u/UCX-CUDA/UCX-CUDA-1.13.1-GCCcore-12.2.0-CUDA-12.0.0.eb @@ -19,7 +19,8 @@ source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] sources = [{'filename': 'ucx-%(version)s.tar.gz', 'alt_location': 'UCX'}] patches = ['%(name)s-1.11.0_link_against_existing_UCX_libs.patch'] checksums = [ - {'ucx-1.13.1.tar.gz': 'efc37829b68e131d2acc82a3fd4334bfd611156a756837ffeb650ab9a9dd3828'}, + ('efc37829b68e131d2acc82a3fd4334bfd611156a756837ffeb650ab9a9dd3828', + '2c4a2f96c700e3705e185c2846a710691b6e800e8aec11fd4b3e47bcc3990548'), # ucx-1.13.1.tar.gz {'UCX-CUDA-1.11.0_link_against_existing_UCX_libs.patch': '457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93'}, ] diff --git a/easybuild/easyconfigs/u/UCX/UCX-1.13.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/u/UCX/UCX-1.13.1-GCCcore-12.2.0.eb index bdc002c20df..6852321bf6a 100644 --- a/easybuild/easyconfigs/u/UCX/UCX-1.13.1-GCCcore-12.2.0.eb +++ b/easybuild/easyconfigs/u/UCX/UCX-1.13.1-GCCcore-12.2.0.eb @@ -19,7 +19,8 @@ patches = [ 'UCX-1.13.1_fix-undeclared-PTR.patch', ] checksums = [ - {'ucx-1.13.1.tar.gz': 'efc37829b68e131d2acc82a3fd4334bfd611156a756837ffeb650ab9a9dd3828'}, + ('efc37829b68e131d2acc82a3fd4334bfd611156a756837ffeb650ab9a9dd3828', + '2c4a2f96c700e3705e185c2846a710691b6e800e8aec11fd4b3e47bcc3990548'), # ucx-1.13.1.tar.gz {'UCX-1.13.1-dynamic_modules.patch': '00874687bd90b795fff61aaa183f6c6bea2210aa1003b28f23d9ebf7066f8782'}, {'UCX-1.13.1_fix-undeclared-PTR.patch': 'ef22c29604552ad3223f2a6bac352f30023cc5cf68f786abfdc4ad7c04189a76'}, ] diff --git a/easybuild/easyconfigs/u/UDUNITS/UDUNITS-2.2.28-GCCcore-12.2.0.eb b/easybuild/easyconfigs/u/UDUNITS/UDUNITS-2.2.28-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..62fb8413bfc --- /dev/null +++ b/easybuild/easyconfigs/u/UDUNITS/UDUNITS-2.2.28-GCCcore-12.2.0.eb @@ -0,0 +1,44 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Copyright:: Copyright 2012-2013 University of Luxembourg, Ghent University +# Authors:: Fotis Georgatos , Kenneth Hoste (Ghent University) +# License:: MIT/GPL +# $Id$ +# +# This work implements a part of the HPCBIOS project and is a component of the policy: +# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-97.html +## + +easyblock = 'ConfigureMake' + +name = 'UDUNITS' +version = '2.2.28' + +homepage = 'https://www.unidata.ucar.edu/software/udunits/' +description = """UDUNITS supports conversion of unit specifications between formatted and binary forms, + arithmetic manipulation of units, and conversion of values between compatible scales of measurement.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = [ + 'https://artifacts.unidata.ucar.edu/repository/downloads-udunits/%(version)s/', + 'https://sources.easybuild.io/u/UDUNITS/', +] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['590baec83161a3fd62c00efa66f6113cec8a7c461e3f61a5182167e0cc5d579e'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [('expat', '2.4.9')] + +sanity_check_paths = { + 'files': ['bin/udunits2', 'include/converter.h', 'include/udunits2.h', 'include/udunits.h', + 'lib/libudunits2.a', 'lib/libudunits2.%s' % SHLIB_EXT], + 'dirs': ['share'], +} + +parallel = 1 + +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/u/Unidecode/Unidecode-1.3.6-GCCcore-11.3.0.eb b/easybuild/easyconfigs/u/Unidecode/Unidecode-1.3.6-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..7a8e8612185 --- /dev/null +++ b/easybuild/easyconfigs/u/Unidecode/Unidecode-1.3.6-GCCcore-11.3.0.eb @@ -0,0 +1,31 @@ +easyblock = 'PythonPackage' + +name = 'Unidecode' +version = '1.3.6' + +homepage = 'https://github.com/avian2/unidecode' +description = "Python library for lossy ASCII transliterations of Unicode text (port of Text::Unidecode Perl module)" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['fed09cf0be8cf415b391642c2a5addfc72194407caee4f98719e40ec2a72b830'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True +sanity_pip_check = True +use_pip = True + +fix_python_shebang_for = ['bin/unidecode'] + +sanity_check_paths = { + 'files': ['bin/unidecode'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["unidecode -h"] + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/u/umap-learn/umap-learn-0.4.6-foss-2020b.eb b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.4.6-foss-2020b.eb new file mode 100644 index 00000000000..80d6fbc5818 --- /dev/null +++ b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.4.6-foss-2020b.eb @@ -0,0 +1,32 @@ +# Author: Denis Krišťák (INUITS) + +easyblock = 'PythonPackage' + +name = 'umap-learn' +version = '0.4.6' + +homepage = 'https://pypi.org/project/umap-learn/' +description = """Uniform Manifold Approximation and Projection (UMAP) is a +dimension reduction technique that can be used for visualisation similarly to t-SNE, +but also for general non-linear dimension reduction.""" + +toolchain = {'name': 'foss', 'version': '2020b'} + +sources = [SOURCE_TAR_GZ] +checksums = ['4276da9a039c79fa5b4f8d3515a8ccaaccf11a2f59ce8d15baf9d2015a5e82b3'] + +dependencies = [ + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('scikit-learn', '0.23.2'), + ('numba', '0.52.0'), +] + +download_dep_fail = True +use_pip = True + +options = {'modulename': 'umap'} + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2020b.eb b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2020b.eb new file mode 100644 index 00000000000..e3de10224d6 --- /dev/null +++ b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2020b.eb @@ -0,0 +1,41 @@ +# Author: Denis Krišťák (INUITS) +# This is a contribution from HPCNow! (http://hpcnow.com) +# Update: Erica Bianco +# License:: GPL-v3.0 +easyblock = "PythonBundle" + +name = 'umap-learn' +version = '0.5.3' + +homepage = 'https://umap-learn.readthedocs.io/en/latest/' +description = """ +Uniform Manifold Approximation and Projection (UMAP) is a dimension reduction technique +that can be used for visualisation similarly to t-SNE, but also for general non-linear +dimension reduction. +""" + +toolchain = {'name': 'foss', 'version': '2020b'} +dependencies = [ + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('scikit-learn', '0.23.2'), + ('numba', '0.53.1'), + ('LLVM', '11.0.0'), + ('tqdm', '4.56.2'), +] + +use_pip = True + +exts_list = [ + ('pynndescent', '0.5.7', { + 'checksums': ['ecb395255fa36a748b5870b4ba0300ea0f7da8b1964864b8edd62577a84dfd7d'], + }), + (name, version, { + 'modulename': 'umap', + 'checksums': ['dbd57cb181c2b66d238acb5635697526bf24c798082daed0cf9b87f6a3a6c0c7'], + }), +] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2022a.eb b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2022a.eb new file mode 100644 index 00000000000..bc9b53ee272 --- /dev/null +++ b/easybuild/easyconfigs/u/umap-learn/umap-learn-0.5.3-foss-2022a.eb @@ -0,0 +1,41 @@ +# Author: Denis Krišťák (INUITS) +# This is a contribution from HPCNow! (http://hpcnow.com) +# Update: Erica Bianco +# License:: GPL-v3.0 +easyblock = "PythonBundle" + +name = 'umap-learn' +version = '0.5.3' + +homepage = 'https://umap-learn.readthedocs.io/en/latest/' +description = """ +Uniform Manifold Approximation and Projection (UMAP) is a dimension reduction technique +that can be used for visualisation similarly to t-SNE, but also for general non-linear +dimension reduction. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('scikit-learn', '1.1.2'), + ('numba', '0.56.4'), + ('LLVM', '14.0.3'), + ('tqdm', '4.64.0'), +] + +use_pip = True + +exts_list = [ + ('pynndescent', '0.5.7', { + 'checksums': ['ecb395255fa36a748b5870b4ba0300ea0f7da8b1964864b8edd62577a84dfd7d'], + }), + (name, version, { + 'modulename': 'umap', + 'checksums': ['dbd57cb181c2b66d238acb5635697526bf24c798082daed0cf9b87f6a3a6c0c7'], + }), +] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb b/easybuild/easyconfigs/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb index c9841ec8b60..8861f5e0c5e 100644 --- a/easybuild/easyconfigs/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb +++ b/easybuild/easyconfigs/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb @@ -31,7 +31,7 @@ checksums = [ prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' # path to libfftw3xf_intel.a is hardcoded in makefile.include -prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && ' +prebuildopts += r'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && ' # remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK prebuildopts += 'sed -i "s|-mkl||" makefile.include && ' diff --git a/easybuild/easyconfigs/v/VSEARCH/VSEARCH-2.22.1-GCC-11.3.0.eb b/easybuild/easyconfigs/v/VSEARCH/VSEARCH-2.22.1-GCC-11.3.0.eb new file mode 100644 index 00000000000..693720d260a --- /dev/null +++ b/easybuild/easyconfigs/v/VSEARCH/VSEARCH-2.22.1-GCC-11.3.0.eb @@ -0,0 +1,40 @@ +easyblock = 'ConfigureMake' + +name = 'VSEARCH' +version = '2.22.1' + +homepage = 'https://github.com/torognes/vsearch' +description = """VSEARCH supports de novo and reference based chimera detection, + clustering, full-length and prefix dereplication, rereplication, + reverse complementation, masking, all-vs-all pairwise global alignment, + exact and global alignment searching, shuffling, subsampling and sorting. + It also supports FASTQ file analysis, filtering, + conversion and merging of paired-end reads.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} + +source_urls = ['https://github.com/torognes/vsearch/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['c62bf69e7cc3d011a12e3b522ba8c0c91fb90deea782359e9569677d0c991778'] + +builddependencies = [ + ('Autotools', '20220317'), +] + +dependencies = [ + ('zlib', '1.2.12'), + ('bzip2', '1.0.8'), +] + +preconfigopts = './autogen.sh &&' + +configopts = '--disable-pdfman ' + +sanity_check_paths = { + 'files': ['bin/vsearch'], + 'dirs': [], +} + +sanity_check_commands = ['vsearch --help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/VirSorter2/VirSorter2-2.2.4-foss-2022a.eb b/easybuild/easyconfigs/v/VirSorter2/VirSorter2-2.2.4-foss-2022a.eb new file mode 100644 index 00000000000..13f73639e85 --- /dev/null +++ b/easybuild/easyconfigs/v/VirSorter2/VirSorter2-2.2.4-foss-2022a.eb @@ -0,0 +1,39 @@ +easyblock = 'PythonBundle' + +name = 'VirSorter2' +version = '2.2.4' + +homepage = 'https://github.com/jiarong/VirSorter2' +description = """VirSorter2 applies a multi-classifier, expert-guided approach to detect diverse DNA and + RNA virus genomes.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('ruamel.yaml', '0.17.21'), + ('snakemake', '7.22.0'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'source_urls': ['https://github.com/jiarong/VirSorter2/archive/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['f9d1c291f773d9c4d70d7ec096e76c21208950d74d7bd5046da7c4a77cd54c07'], + 'modulename': 'virsorter', + }), +] + +sanity_check_paths = { + 'files': ['bin/virsorter'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["virsorter --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/vConTACT2/vConTACT2-0.11.3-foss-2022a.eb b/easybuild/easyconfigs/v/vConTACT2/vConTACT2-0.11.3-foss-2022a.eb new file mode 100644 index 00000000000..19515db642a --- /dev/null +++ b/easybuild/easyconfigs/v/vConTACT2/vConTACT2-0.11.3-foss-2022a.eb @@ -0,0 +1,88 @@ +easyblock = 'PythonBundle' + +name = 'vConTACT2' +local_commit = 'c0413a6c92e86c58d624b4eb2e32687ceca89bd6' +version = '0.11.3' + +homepage = 'https://bitbucket.org/MAVERICLab/vcontact2' +description = """vConTACT2 is a tool to perform guilt-by-contig-association classification of + viral genomic sequence data.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('Biopython', '1.79'), + ('networkx', '2.8.4'), + ('scikit-learn', '1.1.2'), + ('PyTables', '3.8.0'), + ('GitPython', '3.1.27'), # required by clusterone +] + +use_pip = True + +exts_list = [ + # click-log 0.1.8 is strictly required due assumption that click_log module provides 'init' + ('click-log', '0.1.8', { + 'checksums': ['57271008c12e2dc16d413373bedd7fd3ff17c57434e168650dc27dfb9c743392'], + }), + ('coreschema', '0.0.4', { + 'checksums': ['9503506007d482ab0867ba14724b93c18a33b22b6d19fb419ef2d239dd4a1607'], + }), + ('itypes', '1.2.0', { + 'checksums': ['af886f129dea4a2a1e3d36595a2d139589e4dd287f5cab0b40e799ee81570ff1'], + }), + ('uritemplate', '4.1.1', { + 'checksums': ['4346edfc5c3b79f694bccd6d6099a322bbeb628dbf2cd86eea55a456ce5124f0'], + }), + ('coreapi', '2.3.3', { + 'checksums': ['46145fcc1f7017c076a2ef684969b641d18a2991051fddec9458ad3f78ffc1cb'], + }), + ('coreapi-cli', '1.0.9', { + 'checksums': ['d76b5320ea9ad04d922001ac8897b903a7a359c08a53822f819134c50aa22c5f'], + }), + ('iso8601', '1.1.0', { + 'checksums': ['32811e7b81deee2063ea6d2e94f8819a86d1f3811e49d23623a41fa832bef03f'], + }), + ('raven', '6.10.0', { + 'checksums': ['3fa6de6efa2493a7c827472e984ce9b020797d0da16f1db67197bcc23c8fae54'], + }), + ('terminaltables', '3.1.10', { + 'checksums': ['ba6eca5cb5ba02bba4c9f4f985af80c54ec3dccf94cfcd190154386255e47543'], + }), + ('tzdata', '2022.7', { + 'checksums': ['fe5f866eddd8b96e9fcba978f8e503c909b19ea7efda11e52e39494bad3a7bfa'], + }), + ('pytz-deprecation-shim', '0.1.0.post0', { + 'sources': ['pytz_deprecation_shim-%(version)s.tar.gz'], + 'checksums': ['af097bae1b616dde5c5744441e2ddc69e74dfdcb0c263129610d85b87445a59d'], + }), + ('tzlocal', '4.2', { + 'checksums': ['ee5842fa3a795f023514ac2d801c4a81d1743bbe642e3940143326b3a00addd7'], + }), + ('clusterone', '0.15.3', { + 'checksums': ['ce253e778c68aa1c8f408ac2b835caca62d90b9c9206bf9f56819ee97b198cf9'], + # remove strict version requirements for required Python packages, + # remove requirement for enum34 (not needed when using Python >= 3.4) + 'preinstallopts': "sed -i 's/==/>=/g' setup.py && sed -i '/enum34/d' setup.py && ", + }), + (name, version, { + 'source_urls': ['https://bitbucket.org/MAVERICLab/vcontact2/get/'], + 'sources': [{'download_filename': '%s.tar.gz' % local_commit, 'filename': '%(name)s-%(version)s.tar.gz'}], + 'checksums': ['22890d2839d53140220bff8e0333f1dab562c16270cd86dfe88ff0836d8ba0b7'], + }), +] + + +sanity_check_commands = [ + 'coreapi --help', + 'just --help', + 'raven --help', + 'vcontact2 --help', + 'vcontact2_gene2genome --help', +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.2.0.eb b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.2.0.eb index 1d6bc7fb951..e6a30f87174 100644 --- a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.2.0.eb +++ b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.2.0.eb @@ -46,12 +46,13 @@ dependencies = [ ('smithwaterman', '20160702'), ] -preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" +preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f " +preconfigopts += r"-regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" preconfigopts += " -e 's|SmithWatermanGotoh.h|smithwaterman/SmithWatermanGotoh.h|g'" preconfigopts += " -e 's|IntervalTree.h|intervaltree/IntervalTree.h|g'" preconfigopts += " -e 's|multichoose.h|multichoose/multichoose.h|g' -e 's|filevercmp.h|filevercmp/filevercmp.h|g'" preconfigopts += " -e 's|tabix.hpp|tabixpp/tabix.hpp|g' -e 's|Fasta.h|fastahack/Fasta.h|g'" -preconfigopts += " -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " +preconfigopts += r" -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " postinstallcmds = ["cp -r %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s"] diff --git a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.3.0.eb b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.3.0.eb index b6155394c42..72046e18f73 100644 --- a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.3.0.eb +++ b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-10.3.0.eb @@ -46,12 +46,13 @@ dependencies = [ ('smithwaterman', '20160702'), ] -preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" +preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f " +preconfigopts += r"-regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" preconfigopts += " -e 's|SmithWatermanGotoh.h|smithwaterman/SmithWatermanGotoh.h|g'" preconfigopts += " -e 's|IntervalTree.h|intervaltree/IntervalTree.h|g'" preconfigopts += " -e 's|multichoose.h|multichoose/multichoose.h|g' -e 's|filevercmp.h|filevercmp/filevercmp.h|g'" preconfigopts += " -e 's|tabix.hpp|tabixpp/tabix.hpp|g' -e 's|Fasta.h|fastahack/Fasta.h|g'" -preconfigopts += " -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " +preconfigopts += r" -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " postinstallcmds = ["cp -r %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s"] diff --git a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-9.3.0-Python-3.8.2.eb b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-9.3.0-Python-3.8.2.eb index 01d87f486f9..c5cca78049f 100644 --- a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-9.3.0-Python-3.8.2.eb +++ b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.2-GCC-9.3.0-Python-3.8.2.eb @@ -47,12 +47,13 @@ dependencies = [ ('smithwaterman', '20160702'), ] -preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" +preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f " +preconfigopts += r"-regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" preconfigopts += " -e 's|SmithWatermanGotoh.h|smithwaterman/SmithWatermanGotoh.h|g'" preconfigopts += " -e 's|IntervalTree.h|intervaltree/IntervalTree.h|g'" preconfigopts += " -e 's|multichoose.h|multichoose/multichoose.h|g' -e 's|filevercmp.h|filevercmp/filevercmp.h|g'" preconfigopts += " -e 's|tabix.hpp|tabixpp/tabix.hpp|g' -e 's|Fasta.h|fastahack/Fasta.h|g'" -preconfigopts += " -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " +preconfigopts += r" -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " postinstallcmds = ["cp -r %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s"] diff --git a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021a-R-4.1.0.eb b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021a-R-4.1.0.eb index 9061ba602b3..9a308f9a8be 100644 --- a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021a-R-4.1.0.eb +++ b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021a-R-4.1.0.eb @@ -48,12 +48,12 @@ dependencies = [ ('smithwaterman', '20160702'), ] -preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" +preconfigopts = r"find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" preconfigopts += " -e 's|SmithWatermanGotoh.h|smithwaterman/SmithWatermanGotoh.h|g'" preconfigopts += " -e 's|IntervalTree.h|intervaltree/IntervalTree.h|g'" preconfigopts += " -e 's|multichoose.h|multichoose/multichoose.h|g' -e 's|filevercmp.h|filevercmp/filevercmp.h|g'" preconfigopts += " -e 's|tabix.hpp|tabixpp/tabix.hpp|g' -e 's|Fasta.h|fastahack/Fasta.h|g'" -preconfigopts += " -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " +preconfigopts += r" -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " postinstallcmds = ["cp -r %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s"] diff --git a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021b-R-4.1.2.eb b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021b-R-4.1.2.eb index 7cf7ac98744..24529752c7f 100644 --- a/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021b-R-4.1.2.eb +++ b/easybuild/easyconfigs/v/vcflib/vcflib-1.0.3-foss-2021b-R-4.1.2.eb @@ -48,12 +48,13 @@ dependencies = [ ('smithwaterman', '20160702'), ] -preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f -regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" +preconfigopts = "find %(builddir)s/%(name)s-%(version)s/src -type f " +preconfigopts += r"-regextype egrep -regex '.*\.(h|cpp)' -exec sed -i" preconfigopts += " -e 's|SmithWatermanGotoh.h|smithwaterman/SmithWatermanGotoh.h|g'" preconfigopts += " -e 's|IntervalTree.h|intervaltree/IntervalTree.h|g'" preconfigopts += " -e 's|multichoose.h|multichoose/multichoose.h|g' -e 's|filevercmp.h|filevercmp/filevercmp.h|g'" preconfigopts += " -e 's|tabix.hpp|tabixpp/tabix.hpp|g' -e 's|Fasta.h|fastahack/Fasta.h|g'" -preconfigopts += " -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " +preconfigopts += r" -e 's|disorder.h|smithwaterman/disorder.h|g' {} \; && " postinstallcmds = ["cp -r %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s"] diff --git a/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2022a.eb b/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2022a.eb new file mode 100644 index 00000000000..7305196e2f8 --- /dev/null +++ b/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2022a.eb @@ -0,0 +1,46 @@ +easyblock = 'PythonBundle' + +name = 'velocyto' +version = '0.17.17' + +homepage = 'https://velocyto.org/velocyto.py/' +description = "Velocyto is a library for the analysis of RNA velocity." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('numba', '0.56.4'), + ('scikit-learn', '1.1.2'), + ('h5py', '3.7.0'), + ('Pysam', '0.19.1'), +] + +use_pip = True + +exts_list = [ + ('numpy_groupies', '0.9.20', { + 'checksums': ['923a382d6bc6876384b58a9c0503b05b9d36a660f329695c2d33e4f93fcbbe3d'], + }), + ('loompy', '3.0.7', { + 'checksums': ['b5cdf7b54734c6bed3a181d11947af70af2c6e0dcadc02fd0e871df232faa8f4'], + }), + (name, version, { + 'checksums': ['1ad65fc53292ce1970a70bc742d73491b370038e0b0065761303e787bf7ffe39'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/velocyto'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + 'velocyto', +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/vitessce-python/vitessce-python-20230222-foss-2022a.eb b/easybuild/easyconfigs/v/vitessce-python/vitessce-python-20230222-foss-2022a.eb new file mode 100644 index 00000000000..cdcc0a4be16 --- /dev/null +++ b/easybuild/easyconfigs/v/vitessce-python/vitessce-python-20230222-foss-2022a.eb @@ -0,0 +1,88 @@ +# updated: Denis Kristak (INUITS) +easyblock = 'PythonBundle' + +name = 'vitessce-python' +version = '20230222' +local_commit = '7bd0a00' + +homepage = 'https://github.com/vitessce/vitessce-python' +description = """Python API and Jupyter widget facilitating interactive +visualization of spatial single-cell data with Vitessce.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('Python', '3.10.4'), + ('zarr', '2.13.3'), + ('SciPy-bundle', '2022.05'), + ('aiohttp', '3.8.3'), + ('dask', '2022.10.0'), + ('h5py', '3.7.0'), + ('scikit-image', '0.19.3'), +] + +use_pip = True +sanity_pip_check = True + +local_hatchling_preinstallopts = "sed -i 's|packaging>=21.3|packaging>=20.9|g' PKG-INFO && " +local_hatchling_preinstallopts += "sed -i 's|packaging>=21.3|packaging>=20.9|g' src/hatchling/ouroboros.py && " + +exts_list = [ + ('natsort', '8.2.0', { + 'checksums': ['57f85b72c688b09e053cdac302dd5b5b53df5f73ae20b4874fcbffd8bf783d11'], + }), + ('pathspec', '0.10.1', { + 'checksums': ['7ace6161b621d31e7902eb6b5ae148d12cfd23f4a249b9ffb6b9fee12084323d'], + }), + ('fsspec', '2023.1.0', { + 'checksums': ['fbae7f20ff801eb5f7d0bedf81f25c787c0dfac5e982d98fa3884a9cde2b5411'], + }), + ('hatchling', '1.11.1', { + 'preinstallopts': local_hatchling_preinstallopts, + 'checksums': ['9f84361f70cf3a7ab9543b0c3ecc64211ed2ba8a606a71eb6a473c1c9b08e1d0'], + }), + ('negspy', '0.2.24', { + 'checksums': ['c3077f9a4616f597e4f7d87d7d93cd7c8a1c8aab25a1561ba21072e577137c72'], + }), + ('mypy_extensions', '1.0.0', { + 'checksums': ['75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782'], + }), + ('hatch-fancy-pypi-readme', '22.8.0', { + 'sources': [{ + 'download_filename': 'hatch_fancy_pypi_readme-%(version)s.tar.gz', + 'filename': '%(name)s-%(version)s.tar.gz' + }], + 'checksums': ['da91282ca09601c18aded8e378daf8b578c70214866f0971156ee9bb9ce6c26a'], + }), + ('hatch-vcs', '0.3.0', { + 'sources': [{ + 'download_filename': 'hatch_vcs-%(version)s.tar.gz', + 'filename': '%(name)s-%(version)s.tar.gz' + }], + 'checksums': ['cec5107cfce482c67f8bc96f18bbc320c9aa0d068180e14ad317bbee5a153fee'], + }), + ('black', '23.1.0', { + 'preinstallopts': "sed -i 's|packaging>=22.0|packaging>=20.9|g' pyproject.toml && ", + 'checksums': ['b0bd97bea8903f5a2ba7219257a44e3f1f9d00073d6cc1add68f0beec69692ac'], + }), + ('anndata', '0.8.0', { + 'checksums': ['94d2cc6f76c0317c0ac28564e3092b313b7ad19c737d66701961f3e620b9066e'], + }), + ('ome-zarr', '0.2.1', { + 'checksums': ['7e1c0304982252bcb5fd0e3b68ff67e0aca09b3928f78fe090f2a48e46576ba4'], + }), + ('tifffile', '2022.10.10', { + 'checksums': ['50b61ba943b866d191295bc38a00191c9fdab23ece063544c7f1a264e3f6aa8e'], + }), + (name, version, { + 'modulename': 'vitessce', + 'source_urls': ['https://github.com/vitessce/vitessce-python/archive/'], + 'sources': [{ + 'download_filename': '7bd0a00.tar.gz', + 'filename': '%(name)s-%(version)s.tar.gz' + }], + 'checksums': ['4d21b2eb99d61f08ba5c5a068414a07e667d896d0a2908470de2a55bd997092f'], + }), +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/vitessceR/vitessceR-0.99.0-20230110-foss-2022a-R-4.2.1.eb b/easybuild/easyconfigs/v/vitessceR/vitessceR-0.99.0-20230110-foss-2022a-R-4.2.1.eb new file mode 100644 index 00000000000..e43d614967d --- /dev/null +++ b/easybuild/easyconfigs/v/vitessceR/vitessceR-0.99.0-20230110-foss-2022a-R-4.2.1.eb @@ -0,0 +1,58 @@ +easyblock = 'Bundle' + +name = 'vitessceR' +# the github repo has no releases / tags, that's why we have to use commit... +version = '0.99.0-20230110' +versionsuffix = '-R-%(rver)s' +local_commit = '8c67168' + +homepage = 'https://github.com/vitessce/vitessceR' +description = "Vitessce is a visual integration tool for exploration of spatial single-cell experiments." + +toolchain = {'name': 'foss', 'version': '2022a'} + +dependencies = [ + ('R', '4.2.1'), + ('R-bundle-Bioconductor', '3.15', versionsuffix), + ('libsodium', '1.0.18'), +] + +exts_defaultclass = 'RPackage' +exts_filter = ("R -q --no-save", "library(%(ext_name)s)") + +exts_default_options = { + 'source_urls': [ + 'https://cran.r-project.org/src/contrib/', + 'https://cran.rstudio.com/src/contrib/', + 'https://cran.r-project.org/src/contrib/Archive/%(name)s/', + ], + 'source_tmpl': '%(name)s_%(version)s.tar.gz', +} + +exts_list = [ + ('sodium', '1.2.1', { + 'checksums': ['f76e98969710af8b6c7c7decf63706d91185eebf8a266475b554d5ad95f803a8'], + }), + ('plumber', '1.2.1', { + 'checksums': ['6ffc13e5ce1ff7ec81f6a4ab04eb1cb9f6da4004cf205ba3098d2ec4a83f1ecc'], + }), + (name, version, { + 'source_urls': ['https://github.com/vitessce/vitessceR/archive/'], + 'sources': [{ + 'download_filename': '%s.tar.gz' % local_commit, + 'filename': '%(name)s-%(version)s.tar.gz' + }], + 'checksums': ['3a8805f989b28820e23e2c2578838fe3231e2ee3cb0051559787fe2d0eb27256'], + }), +] + +modextrapaths = { + 'R_LIBS_SITE': '', +} + +sanity_check_paths = { + 'files': [], + 'dirs': [name], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/vsc-mympirun/vsc-mympirun-5.3.0.eb b/easybuild/easyconfigs/v/vsc-mympirun/vsc-mympirun-5.3.0.eb new file mode 100644 index 00000000000..1cc889dea64 --- /dev/null +++ b/easybuild/easyconfigs/v/vsc-mympirun/vsc-mympirun-5.3.0.eb @@ -0,0 +1,64 @@ +easyblock = 'PythonBundle' + +name = 'vsc-mympirun' +version = '5.3.0' + +homepage = 'https://github.com/hpcugent/vsc-mympirun' +description = """mympirun is a tool to make it easier for users of HPC clusters to +run MPI programs with good performance.""" + +# we build this to work with every python version +toolchain = SYSTEM + +allow_system_deps = [('Python', SYS_PYTHON_VERSION)] + +use_pip = False + +exts_list = [ + ('setuptools', '41.6.0', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['6afa61b391dcd16cb8890ec9f66cc4015a8a31a6e1c2b4e0c464514be1a3d722'], + }), + ('future', '0.18.3', { + 'checksums': ['34a17436ed1e96697a86f9de3d15a3b0be01d8bc8de9c1dffd59fb8234ed5307'], + }), + ('pbr', '5.11.1', { + 'checksums': ['aefc51675b0b533d56bb5fd1c8c6c0522fe31896679882e1c4c63d5e4a0fccb3'], + }), + ('funcsigs', '1.0.2', { + 'checksums': ['a7bb0f2cf3a3fd1ab2732cb49eba4252c2af4240442415b4abce3b87022a8f50'], + }), + ('mock', '5.0.1', { + 'checksums': ['e3ea505c03babf7977fd21674a69ad328053d414f05e6433c30d8fa14a534a6b'], + }), + ('IPy', '1.01', { + 'modulename': 'IPy', + 'checksums': ['edeca741dea2d54aca568fa23740288c3fe86c0f3ea700344571e9ef14a7cc1a'], + }), + ('vsc-install', '0.18.0', { + 'modulename': 'vsc.install', + 'checksums': ['f5922e8e28fcf22693b7464a2142b4c16e5f42d5f868a56d340ad030f7e3d52b'], + }), + ('vsc-base', '3.5.2', { + 'modulename': 'vsc.utils', + 'checksums': ['1c41a69d4ab9bf6eda02007a569394cfcf19b85fbbc042c7678d1b684cbe59da'], + }), + (name, version, { + 'modulename': False, + 'checksums': ['ddf0e3e9ea6ce91dcec70ab31ffb6d8f6bc5cbb7fee72a8add5bda6f2b64aacb'], + }), +] + +# we ship something in bin/fake +modextrapaths = {'PATH': 'bin/fake'} + +sanity_check_paths = { + 'files': ['bin/mympirun', 'bin/mypmirun', 'bin/mympisanity', 'bin/mytasks'], + 'dirs': ['bin/fake'], +} +sanity_check_commands = ["mympirun --help"] + +# can't enable 'pip check' since pip may not be installed in OS +sanity_pip_check = False + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/w/WPS/WPS-3.9.1-foss-2020b-dmpar.eb b/easybuild/easyconfigs/w/WPS/WPS-3.9.1-foss-2020b-dmpar.eb index 9755379bfa3..e0b1909d580 100644 --- a/easybuild/easyconfigs/w/WPS/WPS-3.9.1-foss-2020b-dmpar.eb +++ b/easybuild/easyconfigs/w/WPS/WPS-3.9.1-foss-2020b-dmpar.eb @@ -38,7 +38,7 @@ dependencies = [ ] # required to ensure that netcdf.mod is found -prebuildopts = "sed -i 's@-I\$(NETCDF)/include@-I\$(NETCDF)/include -I\$(NETCDFF)/include@g' configure.wps && " +prebuildopts = r"sed -i 's@-I\$(NETCDF)/include@-I\$(NETCDF)/include -I\$(NETCDFF)/include@g' configure.wps && " # workaround for "Type mismatch between actual argument" compiler errors, # see also https://www.gnu.org/software/gcc/gcc-10/porting_to.html diff --git a/easybuild/easyconfigs/w/wget/wget-1.21.3-GCCcore-11.3.0.eb b/easybuild/easyconfigs/w/wget/wget-1.21.3-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..5c953192438 --- /dev/null +++ b/easybuild/easyconfigs/w/wget/wget-1.21.3-GCCcore-11.3.0.eb @@ -0,0 +1,53 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'ConfigureMake' + +name = 'wget' +version = '1.21.3' + +homepage = 'https://www.gnu.org/software/wget' +description = """GNU Wget is a free software package for retrieving files using HTTP, HTTPS and FTP, + the most widely-used Internet protocols. It is a non-interactive commandline tool, + so it may easily be called from scripts, cron jobs, terminals without X-Windows support, etc.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = [GNU_SOURCE] +sources = [SOURCE_TAR_GZ] +patches = ['wget-1.21.3_fix_syntax_error_old_glibc_gcc11.patch'] +checksums = [ + {'wget-1.21.3.tar.gz': '5726bb8bc5ca0f6dc7110f6416e4bb7019e2d2ff5bf93d1ca2ffcc6656f220e5'}, + {'wget-1.21.3_fix_syntax_error_old_glibc_gcc11.patch': + '0e0aa7a1a4afbe1eefbafb196f162fa5068a03325e342fdc212a16e3c4c946d4'}, +] + +builddependencies = [ + ('binutils', '2.38'), + ('pkg-config', '0.29.2'), + ('Perl', '5.34.1'), +] +dependencies = [ + ('PCRE', '8.45'), + ('libidn2', '2.3.2'), + ('zlib', '1.2.12'), + ('OpenSSL', '1.1', '', SYSTEM), + # OS dependency should be preferred if the os version is more recent then this version, + # it's nice to have an up to date gnutls for security reasons + # ('GnuTLS', '3.7.1'), +] + +# make sure pkg-config picks up system packages (OpenSSL & co) +preconfigopts = "export PKG_CONFIG_PATH=/usr/lib64/pkgconfig:/usr/lib/pkgconfig:/usr/lib/x86_64-linux-gnu/pkgconfig && " +configopts = '--with-ssl=openssl ' + +# Optionally, you can use gnutls (default) instead of OpenSSL. +# Do not forget to comment out configopts in that case. +# osdependencies = [('gnutls-devel', 'gnutls-dev', 'libgnutls-devel')] + +sanity_check_paths = { + 'files': ['bin/%(name)s'], + 'dirs': [] +} + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/w/wget/wget-1.21.3_fix_syntax_error_old_glibc_gcc11.patch b/easybuild/easyconfigs/w/wget/wget-1.21.3_fix_syntax_error_old_glibc_gcc11.patch new file mode 100644 index 00000000000..dcdae13629c --- /dev/null +++ b/easybuild/easyconfigs/w/wget/wget-1.21.3_fix_syntax_error_old_glibc_gcc11.patch @@ -0,0 +1,32 @@ +2022-04-30 Bruno Haible + +string: Avoid syntax error on glibc systems with GCC 11. +Reported by Tom Tromey in + +and by Satadru Pramanik in +. +* lib/string.in.h (strndup): Don't rededeclare strndup if it is defined +as a macro. + +diff --git a/lib/string.in.h b/lib/string.in.h +index b6840fa912..33160b2525 100644 +--- a/lib/string.in.h ++++ b/lib/string.in.h +@@ -583,7 +583,7 @@ _GL_FUNCDECL_RPL (strndup, char *, + _GL_ATTRIBUTE_MALLOC _GL_ATTRIBUTE_DEALLOC_FREE); + _GL_CXXALIAS_RPL (strndup, char *, (char const *__s, size_t __n)); + # else +-# if !@HAVE_DECL_STRNDUP@ || __GNUC__ >= 11 ++# if !@HAVE_DECL_STRNDUP@ || (__GNUC__ >= 11 && !defined strndup) + _GL_FUNCDECL_SYS (strndup, char *, + (char const *__s, size_t __n) + _GL_ARG_NONNULL ((1)) +@@ -593,7 +593,7 @@ _GL_CXXALIAS_SYS (strndup, char *, (char const *__s, size_t __n)); + # endif + _GL_CXXALIASWARN (strndup); + #else +-# if __GNUC__ >= 11 ++# if __GNUC__ >= 11 && !defined strndup + /* For -Wmismatched-dealloc: Associate strndup with free or rpl_free. */ + _GL_FUNCDECL_SYS (strndup, char *, + (char const *__s, size_t __n) diff --git a/easybuild/easyconfigs/w/wtdbg2/wtdbg2-2.5-GCCcore-11.3.0.eb b/easybuild/easyconfigs/w/wtdbg2/wtdbg2-2.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..d6728d4b544 --- /dev/null +++ b/easybuild/easyconfigs/w/wtdbg2/wtdbg2-2.5-GCCcore-11.3.0.eb @@ -0,0 +1,48 @@ +# Author:: Michael Dickens - TAMU HPRC - https://hprc.tamu.edu +# Updated to GCC 11.2.0 +# J. Sassmannshausen NHS/GSTT + +easyblock = 'MakeCp' + +name = 'wtdbg2' +version = '2.5' + +homepage = 'https://github.com/ruanjue/wtdbg2' + +description = """ + Wtdbg2 is a de novo sequence assembler for long noisy reads produced by PacBio + or Oxford Nanopore Technologies (ONT). It assembles raw reads without error + correction and then builds the consensus from intermediate assembly output. +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +github_account = 'ruanjue' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['a2ffc8503d29f491a9a38ef63230d5b3c96db78377b5d25c91df511d0df06413'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [('Perl', '5.34.1')] + +prebuildopts = "sed -i 's/CFLAGS=-g3/CFLAGS+=-g3/g' Makefile && " + +local_executables = ['wtdbg2', 'wtdbg2.pl', 'wtpoa-cns', 'kbm2', 'wtdbg-cns', 'pgzf'] + +files_to_copy = [(local_executables, 'bin'), 'README-ori.md', 'README.md', 'scripts'] + +fix_perl_shebang_for = ['bin/*.pl', 'scripts/*.pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_executables], + 'dirs': ['scripts'], +} + +sanity_check_commands = ["wtdbg2 --help"] + +modextrapaths = { + 'PATH': 'scripts', +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.1-GCC-11.3.0.eb b/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.1-GCC-11.3.0.eb index f4c078710de..b8451ed12b7 100644 --- a/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.1-GCC-11.3.0.eb +++ b/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.1-GCC-11.3.0.eb @@ -14,17 +14,10 @@ uses the platform's native API rather than emulating the GUI.""" toolchain = {'name': 'GCC', 'version': '11.3.0'} toolchainopts = {'pic': True} -# wxWidgets now contain three submodules: catch, nanosvg and pcre -sources = [{ - 'git_config': { - 'url': 'https://github.com/wxWidgets/', - 'repo_name': 'wxWidgets', - 'tag': 'v%(version)s', - 'recursive': True, - }, - 'filename': SOURCE_TAR_GZ, -}] -checksums = [None] +github_account = 'wxWidgets' +source_urls = [GITHUB_RELEASE] +sources = [SOURCE_TAR_BZ2] +checksums = ['c229976bb413eb88e45cb5dfb68b27890d450149c09b331abd751e7ae0f5fa66'] builddependencies = [ ('gettext', '0.21'), diff --git a/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.2.1-GCCcore-12.2.0.eb b/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.2.1-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..763e60230cd --- /dev/null +++ b/easybuild/easyconfigs/w/wxWidgets/wxWidgets-3.2.2.1-GCCcore-12.2.0.eb @@ -0,0 +1,72 @@ +easyblock = 'ConfigureMake' + +name = 'wxWidgets' +version = '3.2.2.1' + +homepage = 'https://www.wxwidgets.org' +description = """wxWidgets is a C++ library that lets developers create +applications for Windows, Mac OS X, Linux and other platforms with a +single code base. It has popular language bindings for Python, Perl, +Ruby and many other languages, and unlike other cross-platform toolkits, +wxWidgets gives applications a truly native look and feel because it +uses the platform's native API rather than emulating the GUI.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +github_account = 'wxWidgets' +source_urls = [GITHUB_RELEASE] +sources = [SOURCE_TAR_BZ2] +checksums = ['dffcb6be71296fff4b7f8840eb1b510178f57aa2eb236b20da41182009242c02'] + +builddependencies = [ + ('binutils', '2.39'), + ('gettext', '0.21.1'), + ('pkgconf', '1.9.3'), + ('Python', '3.10.8'), +] + +dependencies = [ + ('libpng', '1.6.38'), + ('zlib', '1.2.12'), + ('libjpeg-turbo', '2.1.4'), + ('XZ', '5.2.7'), + ('jbigkit', '2.1'), + ('LibTIFF', '4.4.0'), + ('expat', '2.4.9'), + ('GTK3', '3.24.35'), + ('X11', '20221110'), + ('Mesa', '22.2.4'), + ('libGLU', '9.0.2'), + ('SDL2', '2.26.3'), + ('cairo', '1.17.4'), + ('GST-plugins-base', '1.22.1'), + ('GLib', '2.75.0'), +] + +local_cpath_ext = '$EBROOTGTKPLUS/include/gtk-3.0:$EBROOTGLIB/include/glib-2.0:$EBROOTGLIB/lib/glib-2.0/include' + +preconfigopts = 'CPATH=$CPATH:%s ' % local_cpath_ext + +configopts = '--enable-intl --enable-ipv6 ' +# Options required by wxPython +configopts += '--with-gtk=3 --with-gtk-prefix=$EBROOTGTKPLUS ' +# Note: the configure step might claim to find OpenGL headers in +# /usr/include, but it will still use the ones from the Mesa dependency above +configopts += '--with-opengl ' +configopts += '--enable-unicode --enable-sound --enable-graphics_ctx ' +configopts += '--enable-mediactrl --enable-display --enable-geometry ' +configopts += '--enable-debug_flag --enable-optimise --disable-debugreport ' +configopts += '--enable-autoidman --with-sdl ' +configopts += '--disable-webview --disable-webviewwebkit ' +configopts += '--disable-tests ' + + +prebuildopts = 'CPATH=$CPATH:%s ' % local_cpath_ext + +sanity_check_paths = { + 'files': ['bin/wx-config', 'bin/wxrc'], + 'dirs': ['include/wx-%(version_major_minor)s/wx', 'lib', 'share'], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/x/Xerces-C++/Xerces-C++-3.2.4-GCCcore-12.2.0.eb b/easybuild/easyconfigs/x/Xerces-C++/Xerces-C++-3.2.4-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..67dd4f72614 --- /dev/null +++ b/easybuild/easyconfigs/x/Xerces-C++/Xerces-C++-3.2.4-GCCcore-12.2.0.eb @@ -0,0 +1,39 @@ +easyblock = 'CMakeMake' + +name = 'Xerces-C++' +version = '3.2.4' + +homepage = 'https://xerces.apache.org/xerces-c/' + +description = """Xerces-C++ is a validating XML parser written in a portable +subset of C++. Xerces-C++ makes it easy to give your application the ability to +read and write XML data. A shared library is provided for parsing, generating, +manipulating, and validating XML documents using the DOM, SAX, and SAX2 +APIs.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://archive.apache.org/dist/xerces/c/%(version_major)s/sources/'] +sources = ['xerces-c-%(version)s.tar.gz'] +checksums = ['3d8ec1c7f94e38fee0e4ca5ad1e1d9db23cbf3a10bba626f6b4afa2dedafe5ab'] + +builddependencies = [ + ('pkgconf', '1.9.3'), + ('binutils', '2.39'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('cURL', '7.86.0'), +] + +runtest = 'test' + +sanity_check_paths = { + 'files': ['bin/XInclude', + 'include/xercesc/xinclude/XIncludeUtils.hpp', + 'lib/libxerces-c-3.2.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include', 'lib'] +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/x/XlsxWriter/XlsxWriter-3.0.8-GCCcore-11.3.0.eb b/easybuild/easyconfigs/x/XlsxWriter/XlsxWriter-3.0.8-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..33d4856cc08 --- /dev/null +++ b/easybuild/easyconfigs/x/XlsxWriter/XlsxWriter-3.0.8-GCCcore-11.3.0.eb @@ -0,0 +1,34 @@ +easyblock = 'PythonPackage' + +name = 'XlsxWriter' +version = '3.0.8' + +homepage = 'https://xlsxwriter.readthedocs.io/' +description = "A Python module for creating Excel XLSX files" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['ec77335fb118c36bc5ed1c89e33904d649e4989df2d7980f7d6a9dd95ee5874e'] + +builddependencies = [ + ('binutils', '2.38'), +] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/vba_extract.py'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ['vba_extract.py --help'] + +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/x/Xvfb/Xvfb-21.1.6-GCCcore-12.2.0.eb b/easybuild/easyconfigs/x/Xvfb/Xvfb-21.1.6-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..306d5b638f1 --- /dev/null +++ b/easybuild/easyconfigs/x/Xvfb/Xvfb-21.1.6-GCCcore-12.2.0.eb @@ -0,0 +1,123 @@ +easyblock = 'Bundle' + +name = 'Xvfb' +version = '21.1.6' + +homepage = 'https://www.x.org/releases/X11R7.6/doc/man/man1/Xvfb.1.xhtml' +description = """Xvfb is an X server that can run on machines with no display hardware and no physical input devices. + It emulates a dumb framebuffer using virtual memory.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), + ('Python', '3.10.8'), + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('libxslt', '1.1.37'), + ('gettext', '0.21.1'), + ('Bison', '3.8.2'), +] + +dependencies = [ + ('X11', '20221110'), + ('pixman', '0.42.2'), + ('libdrm', '2.4.114'), + ('Mesa', '22.2.4'), + ('nettle', '3.8.1'), + ('libunwind', '1.6.2'), + ('XZ', '5.2.7'), +] + +default_easyblock = 'ConfigureMake' + +local_xvfb_configopts = "--enable-xvfb --disable-xorg --disable-xnest --disable-xwin " +local_xvfb_configopts += "--disable-dri --disable-dri2 --disable-dri3 --disable-libunwind " +local_xvfb_configopts += "--with-fontrootdir=%(installdir)s/share/fonts/X11" + +# use 'make V=1' to see compiler commands +local_xvfb_buildopts = "V=1 " + +# use static libraries for nettle & libunwind, so avoid errors like "No rule to make target '-lnettle'" +local_xvfb_buildopts += 'SHA1_LIBS="$EBROOTNETTLE/lib*/libnettle.a" ' +local_xvfb_buildopts += 'LIBUNWIND_LIBS="$EBROOTLIBUNWIND/lib*/libunwind.a $EBROOTXZ/lib*/liblzma.a"' + +default_component_specs = { + 'source_urls': ['https://www.x.org/archive/individual/font/'], + 'sources': [SOURCE_TAR_GZ], + 'start_dir': '%(name)s-%(version)s', +} + +local_font_misc_preconfigopts = "export PKG_CONFIG_PATH=%(installdir)s/lib/pkgconfig:$PKG_CONFIG_PATH && " +local_font_misc_preconfigopts += "export PATH=%(installdir)s/bin:$PATH && " + +components = [ + ('mkfontscale', '1.2.2', { + 'source_urls': ['https://www.x.org/archive/individual/app/'], + 'checksums': ['4a5af55e670713024639a7f7d10826d905d86faf574cd77e0f5aef2d00e70168'], + }), + ('mkfontdir', '1.0.7', { + 'source_urls': ['https://www.x.org/archive/individual/app/'], + 'checksums': ['bccc5fb7af1b614eabe4a22766758c87bfc36d66191d08c19d2fa97674b7b5b7'], + }), + ('bdftopcf', '1.1', { + 'source_urls': ['https://www.x.org/archive/individual/app/'], + 'checksums': ['699d1a62012035b1461c7f8e3f05a51c8bd6f28f348983249fb89bbff7309b47'], + }), + ('font-util', '1.3.3', { + 'checksums': ['2094dd4a1ca63a61deb101d2dc618682d6e287cdbe09679502223ac445d277dc'], + }), + ('font-misc-misc', '1.1.2', { + 'checksums': ['46142c876e176036c61c0c24c0a689079704d5ca5b510d48c025861ee2dbf829'], + 'preconfigopts': local_font_misc_preconfigopts, + }), + ('xkbcomp', '1.4.6', { + 'source_urls': ['https://www.x.org/archive/individual/app/'], + 'checksums': ['b216a2c8c0eab83f3dc4a3d5ee2bdf7827b30e49c8907035d0f222138eca0987'], + }), + ('xkeyboard-config', '2.37', { + 'easyblock': 'MesonNinja', + 'source_urls': ['https://www.x.org/archive/individual/data/xkeyboard-config/'], + 'sources': [SOURCE_TAR_XZ], + 'checksums': ['eb1383a5ac4b6210d7c7302b9d6fab052abdf51c5d2c9b55f1f779997ba68c6c'], + 'configopts': '-Dxorg-rules-symlinks=true', + }), + ('xauth', '1.1.2', { + 'source_urls': ['https://www.x.org/releases/individual/app/'], + 'checksums': ['84d27a1023d8da524c134f424b312e53cb96e08871f96868aa20316bfcbbc054'], + }), + ('libxcvt', '0.1.2', { + 'easyblock': 'MesonNinja', + 'source_urls': ['https://www.x.org/archive/individual/lib/'], + 'sources': [SOURCE_TAR_XZ], + 'checksums': ['0561690544796e25cfbd71806ba1b0d797ffe464e9796411123e79450f71db38'], + }), + (name, version, { + 'source_urls': ['https://www.x.org/releases/individual/xserver/'], + 'sources': ['xorg-server-%(version)s.tar.gz'], + 'patches': [('xvfb-run', '.')], + 'checksums': [ + '6f9c73ccc50e2731adac17671c8e33687738c8cd556b49ecb9f410ce7217be11', # xorg-server-21.1.3.tar.gz + 'fd6d13182b77871d4f65fccdaebb8a72387a726426066d3f8e6aa26b010ea0e8', # xvfb-run + ], + 'start_dir': 'xorg-server-%(version)s', + 'configopts': local_xvfb_configopts, + 'buildopts': local_xvfb_buildopts, + 'installopts': local_xvfb_buildopts, + }), +] + +postinstallcmds = ["cp -a xvfb-run %(installdir)s/bin/ && chmod u+x %(installdir)s/bin/xvfb-run"] + +sanity_check_paths = { + 'files': ['bin/Xvfb', 'bin/xvfb-run'], + 'dirs': ['lib/xorg', 'share/fonts/X11/misc', 'share/fonts/X11/util'], +} + +sanity_check_commands = [ + "xvfb-run --help", + "xvfb-run --error-file %(builddir)s/xvfb-run-test.err echo hello", +] + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/x/x264/x264-20230226-GCCcore-12.2.0.eb b/easybuild/easyconfigs/x/x264/x264-20230226-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..b0a7a5b2bfc --- /dev/null +++ b/easybuild/easyconfigs/x/x264/x264-20230226-GCCcore-12.2.0.eb @@ -0,0 +1,33 @@ +easyblock = 'ConfigureMake' + +name = 'x264' +version = '20230226' + +homepage = 'https://www.videolan.org/developers/x264.html' +description = """ + x264 is a free software library and application for encoding video streams + into the H.264/MPEG-4 AVC compression format, and is released under the + terms of the GNU GPL. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://code.videolan.org/videolan/%(name)s/-/archive/baee400f/'] +sources = [{'download_filename': '%(name)s-baee400f.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['f32bdcd8edaae7686f5aba9d4421d07c1d01e5c3c10c2a87c8f3131bddb59905'] + +builddependencies = [ + ('binutils', '2.39'), + ('pkgconf', '1.9.3'), + ('NASM', '2.15.05'), +] + +configopts = " --enable-shared --enable-static --disable-bashcompletion" + + +sanity_check_paths = { + 'files': ['bin/%(name)s', 'include/x264_config.h', 'include/%(name)s.h', 'lib/libx264.a', 'lib/libx264.so'], + 'dirs': [], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/x/x265/x265-3.5-GCCcore-12.2.0.eb b/easybuild/easyconfigs/x/x265/x265-3.5-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..27b2b066296 --- /dev/null +++ b/easybuild/easyconfigs/x/x265/x265-3.5-GCCcore-12.2.0.eb @@ -0,0 +1,34 @@ +easyblock = 'CMakeMake' + +name = 'x265' +version = '3.5' + +homepage = 'https://x265.org/' +description = """ + x265 is a free software library and application for encoding video streams + into the H.265 AVC compression format, and is released under the terms of + the GNU GPL. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://bitbucket.org/multicoreware/x265_git/downloads/'] +sources = ['%(name)s_%(version)s.tar.gz'] +checksums = ['e70a3335cacacbba0b3a20ec6fecd6783932288ebc8163ad74bcc9606477cae8'] + +builddependencies = [ + ('binutils', '2.39'), + ('CMake', '3.24.3'), + ('Yasm', '1.3.0'), +] + +configopts = '-DGIT_ARCHETYPE=1' + +start_dir = 'source' + +sanity_check_paths = { + 'files': ['bin/%(name)s', 'include/x265_config.h', 'include/%(name)s.h', 'lib/libx265.a', 'lib/libx265.so'], + 'dirs': [], +} + +moduleclass = 'vis' diff --git a/easybuild/easyconfigs/x/xtb/xtb-6.5.0-foss-2021b.eb b/easybuild/easyconfigs/x/xtb/xtb-6.5.0-foss-2021b.eb new file mode 100644 index 00000000000..69bff689c4e --- /dev/null +++ b/easybuild/easyconfigs/x/xtb/xtb-6.5.0-foss-2021b.eb @@ -0,0 +1,47 @@ +# Author: Jasper Grimm (UoY) +# Updated to 6.5.0 and moved to foss-toolchain +# Based on xtb-6.4.1-intel-2021a.eb and PR 15187 +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'MesonNinja' + +name = 'xtb' +version = '6.5.0' + +homepage = 'https://xtb-docs.readthedocs.io' +description = "Semiempirical Extended Tight-Binding Program Package." + +toolchain = {'name': 'foss', 'version': '2021b'} + +github_account = 'grimme-lab' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['0b39f6e87ce07abcb0884cda5d3370601b6332ad72c8213e87ffa74ae28895fb'] + +builddependencies = [ + ('Meson', '0.58.2'), + ('Ninja', '1.10.2'), + ('pkgconf', '1.8.0'), +] + +configopts = "-Dla_backend='custom' " +configopts += "-Dcustom_libraries='flexiblas' " +configopts += "--buildtype release " + +runtest = 'meson' +# Ensure test don't timeout and only use one process: +testopts = 'test -C %(builddir)s/easybuild_obj -t 60 --num-processes=1' + +sanity_check_paths = { + 'files': ['bin/xtb', 'include/xtb.h'] + ['lib/libxtb.%s' % x for x in ['a', SHLIB_EXT]], + 'dirs': ['bin', 'include', 'lib', 'share'], +} + +sanity_check_commands = ["xtb --help"] + +modextrapaths = { + 'XTBHOME': '', + 'XTBPATH': '', +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/x/xtb/xtb-6.5.1-foss-2022a.eb b/easybuild/easyconfigs/x/xtb/xtb-6.5.1-foss-2022a.eb new file mode 100644 index 00000000000..18c4c379b8a --- /dev/null +++ b/easybuild/easyconfigs/x/xtb/xtb-6.5.1-foss-2022a.eb @@ -0,0 +1,41 @@ +easyblock = 'MesonNinja' + +name = 'xtb' +version = '6.5.1' + +homepage = 'https://xtb-docs.readthedocs.io' +description = """ xtb - An extended tight-binding semi-empirical program package. """ + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'grimme-lab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['8e5840469f9ef2c01ad5cb620481310ace62a7563c5d43375eb3d36463fc3add'] + +builddependencies = [ + ('Meson', '0.62.1'), + ('Ninja', '1.10.2'), + ('pkgconf', '1.8.0'), +] + +configopts = "-Dla_backend='custom' " +configopts += "-Dcustom_libraries='flexiblas' " +configopts += "--buildtype release " + +runtest = 'meson' +testopts = 'test -C %(builddir)s/easybuild_obj -t 60' # Ensure test don't timeout + +sanity_check_paths = { + 'files': ['bin/xtb', 'include/xtb.h'] + ['lib/libxtb.%s' % e for e in ('a', SHLIB_EXT)], + 'dirs': ['share'], +} + +sanity_check_commands = ["xtb --help"] + +modextravars = { + 'XTBHOME': '%(installdir)s', + 'XTBPATH': '%(installdir)s', +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb b/easybuild/easyconfigs/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb new file mode 100644 index 00000000000..3aa02fbcfe1 --- /dev/null +++ b/easybuild/easyconfigs/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb @@ -0,0 +1,39 @@ +# Last contribution from the NIHR Biomedical Research Centre +# Guy's and St Thomas' NHS Foundation Trust and King's College London +# uploaded by J. Sassmannshausen + +easyblock = 'MakeCp' + +name = 'xxd' +version = '8.2.4220' + +homepage = 'https://www.vim.org' +description = """xxd is part of the VIM package and this will only install xxd, not vim! +xxd converts to/from hexdumps of binary files.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://github.com/vim/vim/archive/refs/tags'] +sources = ['v%(version)s.tar.gz'] +checksums = [ + '8b0406834b4f03af8bc6dedbf4c69977f7b9df6905182623842d7c4f3065c604', # v8.2.4220.tar.gz +] + +builddependencies = [ + ('binutils', '2.38'), +] + +start_dir = 'src/xxd' + +files_to_copy = [ + (['xxd'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/xxd'], + 'dirs': [], +} + +sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/y/YODA/YODA-1.9.7-GCC-11.3.0.eb b/easybuild/easyconfigs/y/YODA/YODA-1.9.7-GCC-11.3.0.eb new file mode 100644 index 00000000000..31487c94983 --- /dev/null +++ b/easybuild/easyconfigs/y/YODA/YODA-1.9.7-GCC-11.3.0.eb @@ -0,0 +1,40 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Author: Alexander Puck Neuwirth + +easyblock = 'ConfigureMake' + +name = 'YODA' +version = '1.9.7' + +homepage = 'https://yoda.hepforge.org/' +description = """ +Yet more Objects for (High Energy Physics) Data Analysis +""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'optarch': True, 'pic': True} + +source_urls = ['https://yoda.hepforge.org/downloads?f='] +sources = ['%(name)s-%(version)s.tar.bz2'] +checksums = ['8d07bb04dcb79364858718a18203452d8d9fa00029fa94239eafa8529032b8ff'] + +builddependencies = [ + ('Autotools', '20220317'), +] + +dependencies = [ + ('Python', '3.10.4') +] + +configopts = "--disable-root --enable-pyext --disable-static" +buildopts = "YODA_PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages" +installopts = buildopts + +sanity_check_paths = { + 'files': ['bin/yoda-config', 'lib/libYODA.%s' % SHLIB_EXT], + 'dirs': ['lib/python%(pyshortver)s/site-packages'] +} +sanity_check_commands = ["python -c 'import yoda'"] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} +moduleclass = 'phys' diff --git a/easybuild/easyconfigs/y/Yasm/Yasm-1.3.0-GCCcore-12.2.0.eb b/easybuild/easyconfigs/y/Yasm/Yasm-1.3.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000000..28d2d1ae248 --- /dev/null +++ b/easybuild/easyconfigs/y/Yasm/Yasm-1.3.0-GCCcore-12.2.0.eb @@ -0,0 +1,25 @@ +easyblock = 'ConfigureMake' + +name = 'Yasm' +version = '1.3.0' + +homepage = 'https://www.tortall.net/projects/yasm/' +description = "Yasm: Complete rewrite of the NASM assembler with BSD license" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['3dce6601b495f5b3d45b59f7d2492a340ee7e84b5beca17e48f862502bd5603f'] + +builddependencies = [ + ('binutils', '2.39'), +] + + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +moduleclass = 'lang' diff --git a/setup.py b/setup.py index c39675b8ede..3820ff609f1 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # recent setuptools versions will *TRANSFORM* something like 'X.Y.Zdev' into 'X.Y.Z.dev0', with a warning like # UserWarning: Normalizing '2.4.0dev' to '2.4.0.dev0' # This causes problems further up the dependency chain... -VERSION = '4.7.0' +VERSION = '4.7.1' MAJ_VER = VERSION.split('.')[0] MAJMIN_VER = '.'.join(VERSION.split('.')[0:2]) diff --git a/test/easyconfigs/easyconfigs.py b/test/easyconfigs/easyconfigs.py index 7cbbb83f2ad..9e2523ae1b9 100644 --- a/test/easyconfigs/easyconfigs.py +++ b/test/easyconfigs/easyconfigs.py @@ -33,6 +33,7 @@ import shutil import sys import tempfile +from collections import defaultdict from distutils.version import LooseVersion from unittest import TestCase, TestLoader, main, skip @@ -444,7 +445,7 @@ def check_dep_vars(self, gen, dep, dep_vars): # for some dependencies, we allow exceptions for software that depends on a particular version, # as long as that's indicated by the versionsuffix - versionsuffix_deps = ['ASE', 'Boost', 'CUDAcore', 'Java', 'Lua', + versionsuffix_deps = ['ASE', 'Boost', 'CUDA', 'CUDAcore', 'Java', 'Lua', 'PLUMED', 'PyTorch', 'R', 'TensorFlow'] if dep in versionsuffix_deps and len(dep_vars) > 1: @@ -485,7 +486,8 @@ def check_dep_vars(self, gen, dep, dep_vars): # some software packages require a specific (older/newer) version of a particular dependency alt_dep_versions = { - 'jax': [(r'0\.3\.9', [r'AlphaFold-2\.2\.2-foss-2021a', r'scvi-tools-0\.16\.4-foss-2021a'])], + # jax 0.2.24 is used as dep for AlphaFold 2.1.2 (other easyconfigs with foss/2021a use jax 0.3.9) + 'jax': [(r'0\.2\.24', [r'AlphaFold-2\.1\.2-foss-2021a'])], # arrow-R 6.0.0.2 is used for two R/R-bundle-Bioconductor sets (4.1.2/3.14 and 4.2.0/3.15) 'arrow-R': [('6.0.0.2', [r'R-bundle-Bioconductor-'])], # EMAN2 2.3 requires Boost(.Python) 1.64.0 @@ -503,9 +505,9 @@ def check_dep_vars(self, gen, dep, dep_vars): r'QGIS-3\.28\.1']), ], 'Geant4': [('11.0.1;', [r'GATE-9\.2-foss-2021b'])], - # ncbi-vdb v2.x and v3.0.0 require HDF5 v1.10.x (HISAT2, SKESA, shovill depend on ncbi-vdb) + # ncbi-vdb v2.x requires HDF5 v1.10.x (HISAT2, SKESA, shovill depend on ncbi-vdb) 'HDF5': [ - (r'1\.10\.', [r'ncbi-vdb-2\.11\.', r'ncbi-vdb-3\.0\.0', r'HISAT2-2\.2\.', r'SKESA-2\.4\.', + (r'1\.10\.', [r'ncbi-vdb-2\.11\.', r'HISAT2-2\.2\.', r'SKESA-2\.4\.', r'shovill-1\.1\.']), ], # VMTK 1.4.x requires ITK 4.13.x @@ -537,6 +539,8 @@ def check_dep_vars(self, gen, dep, dep_vars): # SimpleITK 2.1.0 requires Lua 5.3.x, MedPy and nnU-Net depend on SimpleITK (r'5\.3\.5', [r'nnU-Net-1\.7\.0-', r'MedPy-0\.4\.0-', r'SimpleITK-2\.1\.0-']), ], + # SRA-toolkit 3.0.0 requires ncbi-vdb 3.0.0, Finder requires SRA-Toolkit 3.0.0 + 'ncbi-vdb': [(r'3\.0\.0', [r'SRA-Toolkit-3\.0\.0', r'finder-1\.1\.0'])], # TensorFlow 2.5+ requires a more recent NCCL than version 2.4.8 used in 2019b generation; # Horovod depends on TensorFlow, so same exception required there 'NCCL': [(r'2\.11\.4', [r'TensorFlow-2\.[5-9]\.', r'Horovod-0\.2[2-9]'])], @@ -923,6 +927,27 @@ def test_easyconfig_locations(self): if not (dirpath.endswith('/easybuild/easyconfigs') and filenames == ['TEMPLATE.eb']): self.assertTrue(False, "List of easyconfig files in %s is empty: %s" % (dirpath, filenames)) + def test_easyconfig_name_clashes(self): + """Make sure there is not a name clash when all names are lowercase""" + topdir = os.path.dirname(os.path.dirname(os.path.dirname(__file__))) + names = defaultdict(list) + # ignore git/svn dirs & archived easyconfigs + ignore_dirs = ['.git', '.svn', '__archive__'] + for (dirpath, _, _) in os.walk(topdir): + if not any('/%s' % d in dirpath for d in ignore_dirs): + dirpath_split = dirpath.replace(topdir, '').split(os.sep) + if len(dirpath_split) == 5: + name = dirpath_split[4] + names[name.lower()].append(name) + + duplicates = {} + for name in names: + if len(names[name]) > 1: + duplicates[name] = names[name] + + if duplicates: + self.assertTrue(False, "EasyConfigs with case-insensitive name clash: %s" % duplicates) + @skip_if_not_pr_to_non_main_branch() def test_pr_sha256_checksums(self): """Make sure changed easyconfigs have SHA256 checksums in place.""" @@ -1386,6 +1411,7 @@ def template_easyconfig_test(self, spec): self.assertTrue(isinstance(ext[2], dict), "3rd element of extension spec for %s must be a dictionary" % ext_name) + ext_patch_issues = [] # After the sanity check above, use collect_exts_file_info to resolve templates etc. correctly for ext in app.collect_exts_file_info(fetch_files=False, verify_checksums=False): try: @@ -1404,16 +1430,18 @@ def template_easyconfig_test(self, spec): # only check actual patch files, not other files being copied via the patch functionality ext_patch_full = os.path.join(specdir, ext_patch['name']) - if ext_patch_full.endswith('.patch'): - msg = "Patch file %s is available for %s" % (ext_patch_full, specfn) - self.assertTrue(os.path.isfile(ext_patch_full), msg) + if ext_patch_full.endswith('.patch') and not os.path.isfile(ext_patch_full): + ext_patch_issues.append("Patch file %s for extension %s is missing." % (ext_patch['name'], ext_name)) + continue # verify checksum for each patch file - if idx < len(patch_checksums) and (os.path.exists(ext_patch_full) or ext_patch.endswith('.patch')): + if idx < len(patch_checksums) and os.path.exists(ext_patch_full): checksum = patch_checksums[idx] - error_msg = "Invalid checksum for patch %s for %s extension in %s: %s" - res = verify_checksum(ext_patch_full, checksum) - self.assertTrue(res, error_msg % (ext_patch, ext_name, ec_fn, checksum)) + if not verify_checksum(ext_patch_full, checksum): + ext_patch_issues.append("Invalid checksum for patch %s for extension %s: %s." + % (ext_patch['name'], ext_name, checksum)) + if ext_patch_issues: + self.fail("Verification of patches for %s failed:\n%s" % (ec_fn, '\n'.join(ext_patch_issues))) # check whether all extra_options defined for used easyblock are defined extra_opts = app.extra_options()