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Merge pull request #13916 from easybuilders/4.4.x
release EasyBuild v4.4.2
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,24 @@ | ||
| name = 'ABAQUS' | ||
| version = '2020' | ||
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| homepage = 'https://www.3ds.com/products-services/simulia/products/abaqus/' | ||
| description = """Finite Element Analysis software for modeling, visualization and best-in-class implicit and explicit | ||
| dynamics FEA.""" | ||
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| toolchain = SYSTEM | ||
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| sources = [ | ||
| '%(version)s.AM_SIM_Abaqus_Extend.AllOS.1-4.tar', | ||
| '%(version)s.AM_SIM_Abaqus_Extend.AllOS.2-4.tar', | ||
| '%(version)s.AM_SIM_Abaqus_Extend.AllOS.3-4.tar', | ||
| '%(version)s.AM_SIM_Abaqus_Extend.AllOS.4-4.tar', | ||
| ] | ||
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| checksums = [ | ||
| '583da4cb732b7cf479eb437a3f6ff76e91771c0fa6dd020e5a21c6c498357157', # 2020.AM_SIM_Abaqus_Extend.AllOS.1-4.tar | ||
| '3c0a028fc8c4ce2eb633eb0c4aa1d590de7214b093193e48b9a212d185d03ae6', # 2020.AM_SIM_Abaqus_Extend.AllOS.2-4.tar | ||
| '376c6285a8ba258a9beedb801bc6846b1536e472fc252492f77174c3afd3119f', # 2020.AM_SIM_Abaqus_Extend.AllOS.3-4.tar | ||
| '76cfff12bd6dd8a4c52fde58af3e42c7e1a1f92c3294e5d48d4e112bc51e7d0c', # 2020.AM_SIM_Abaqus_Extend.AllOS.4-4.tar | ||
| ] | ||
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| moduleclass = 'cae' |
68 changes: 68 additions & 0 deletions
68
easybuild/easyconfigs/a/ABINIT/ABINIT-9.4.2-intel-2021a.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,68 @@ | ||
| easyblock = 'ConfigureMake' | ||
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| name = 'ABINIT' | ||
| version = '9.4.2' | ||
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| homepage = 'https://www.abinit.org/' | ||
| description = """ | ||
| ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of | ||
| systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using | ||
| pseudopotentials and a planewave or wavelet basis. | ||
| """ | ||
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| toolchain = {'name': 'intel', 'version': '2021a'} | ||
| toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} | ||
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| source_urls = ['https://www.abinit.org/sites/default/files/packages/'] | ||
| sources = [SOURCELOWER_TAR_GZ] | ||
| checksums = ['d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc'] | ||
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| builddependencies = [ | ||
| ('Python', '3.9.5'), | ||
| ] | ||
| dependencies = [ | ||
| ('libxc', '5.1.5'), | ||
| ('netCDF', '4.8.0'), | ||
| ('netCDF-Fortran', '4.5.3'), | ||
| ('HDF5', '1.10.7'), | ||
| ('Wannier90', '3.1.0'), | ||
| ] | ||
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| # Ensure MPI with intel wrappers. | ||
| configopts = '--with-mpi="yes" ' | ||
| configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' | ||
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| # Enable OpenMP | ||
| configopts += '--enable-openmp="yes" ' | ||
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| # BLAS/Lapack from MKL | ||
| configopts += '--with-linalg-flavor=mkl ' | ||
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| # FFTW from MKL | ||
| configopts += '--with-fft-flavor=dfti ' | ||
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| # libxc support | ||
| configopts += '--with-libxc=${EBROOTLIBXC} ' | ||
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| # hdf5/netcdf4 support | ||
| configopts += '--with-netcdf="${EBROOTNETCDF}" ' | ||
| configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' | ||
| configopts += '--with-hdf5="${EBROOTHDF5}" ' | ||
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| # Wannier90 | ||
| configopts += '--with-wannier90="${EBROOTWANNIER90}" ' | ||
| preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' | ||
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| # Enable double precision for GW calculations | ||
| configopts += '--enable-gw-dpc ' | ||
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| # 'make check' is just executing some basic unit tests. | ||
| # Also running 'make tests_v1' to have some basic validation | ||
| runtest = "check && make test_v1" | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], | ||
| 'dirs': ['lib/pkgconfig'], | ||
| } | ||
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| moduleclass = 'chem' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,47 @@ | ||
| easyblock = 'MakeCp' | ||
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| name = 'ABRA2' | ||
| version = '2.23' | ||
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| homepage = 'https://github.com/mozack/abra2' | ||
| description = "Assembly Based ReAligner" | ||
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| toolchain = {'name': 'GCC', 'version': '10.2.0'} | ||
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| source_urls = ['https://github.com/mozack/abra2/archive/'] | ||
| sources = ['v%(version)s.tar.gz'] | ||
| patches = ['ABRA2-2.22_fix-Makefile.patch'] | ||
| checksums = [ | ||
| '3993f66a493070ee49df2865b6786a45a0cf6c379bae83e94b8339abbe673289', # v2.23.tar.gz | ||
| '05090efb306fc84d09f007a848ce0d0472f8633633b0a6eaf86ab075d092bc0d', # ABRA2-2.22_fix-Makefile.patch | ||
| ] | ||
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| builddependencies = [('Maven', '3.6.3', '', True)] | ||
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| dependencies = [ | ||
| ('Java', '11', '', True), | ||
| ('BWA', '0.7.17'), | ||
| ] | ||
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| parallel = 1 | ||
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| buildopts = 'CXX="$CXX" CXXFLAGS="$CXXFLAGS"' | ||
| buildopts += '&& make standalone CXX="$CXX" CXXFLAGS="$CXXFLAGS"' | ||
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| files_to_copy = [ | ||
| (['abra'], 'bin'), | ||
| (['target/libAbra.%s' % SHLIB_EXT], 'lib'), | ||
| 'target/abra2-%(version)s-jar-with-dependencies.jar', | ||
| ] | ||
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| postinstallcmds = ["cd %(installdir)s && mv abra2-%(version)s-jar-with-dependencies.jar abra2-%(version)s.jar"] | ||
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| sanity_check_paths = { | ||
| 'files': ['abra2-%(version)s.jar', 'bin/abra', 'lib/libAbra.%s' % SHLIB_EXT], | ||
| 'dirs': [], | ||
| } | ||
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| # required to work around localization bug, see https://github.com/mozack/abra2/issues/25 | ||
| modextravars = {'LC_ALL': 'en_US.UTF-8'} | ||
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| moduleclass = 'bio' |
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33 changes: 33 additions & 0 deletions
33
easybuild/easyconfigs/a/ANTLR/ANTLR-2.7.7-GCCcore-10.3.0-Java-11.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,33 @@ | ||
| easyblock = 'ConfigureMake' | ||
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| name = 'ANTLR' | ||
| version = '2.7.7' | ||
| versionsuffix = '-Java-%(javaver)s' | ||
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| homepage = 'https://www.antlr2.org/' | ||
| description = """ANTLR, ANother Tool for Language Recognition, (formerly PCCTS) | ||
| is a language tool that provides a framework for constructing recognizers, | ||
| compilers, and translators from grammatical descriptions containing | ||
| Java, C#, C++, or Python actions.""" | ||
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| toolchain = {'name': 'GCCcore', 'version': '10.3.0'} | ||
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| source_urls = ['https://www.antlr2.org/download/'] | ||
| sources = [SOURCELOWER_TAR_GZ] | ||
| patches = ['%(name)s-%(version)s_includes.patch'] | ||
| checksums = [ | ||
| '853aeb021aef7586bda29e74a6b03006bcb565a755c86b66032d8ec31b67dbb9', # antlr-2.7.7.tar.gz | ||
| 'd167d3248a03301bc93efcb37d5df959aae6794968e42231af0b0dd26d6a2e66', # ANTLR-2.7.7_includes.patch | ||
| ] | ||
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| builddependencies = [('binutils', '2.36.1')] | ||
| dependencies = [('Java', '11', '', True)] | ||
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| configopts = '--disable-examples --disable-csharp --disable-python' | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/antlr', 'bin/antlr-config'], | ||
| 'dirs': ['include'], | ||
| } | ||
|
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| moduleclass = 'tools' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,40 @@ | ||
| easyblock = 'CMakeMake' | ||
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| name = 'ANTs' | ||
| version = '2.3.5' | ||
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| homepage = 'https://stnava.github.io/ANTs/' | ||
| description = """ANTs extracts information from complex datasets that include imaging. ANTs is useful for managing, | ||
| interpreting and visualizing multidimensional data.""" | ||
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| toolchain = {'name': 'foss', 'version': '2021a'} | ||
| toolchainopts = {'pic': True} | ||
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| source_urls = ['https://github.com/ANTsX/ANTs/archive/'] | ||
| sources = ['v%(version)s.tar.gz'] | ||
| checksums = ['2fddfd5f274a47f1c383e734a7e763b627c4a8383d2d3b9971561f335016bb0a'] | ||
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| builddependencies = [('CMake', '3.20.1')] | ||
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| dependencies = [ | ||
| ('Python', '3.9.5'), | ||
| ('VTK', '9.0.1'), | ||
| ] | ||
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| separate_build_dir = True | ||
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| configopts = '-DCMAKE_BUILD_TYPE=Release ' | ||
| configopts += '-DBUILD_SHARED_LIBS=ON -DBUILD_TESTING=OFF ' | ||
| configopts += '-DUSE_VTK=ON -DUSE_SYSTEM_VTK=ON ' | ||
| configopts += '-DSuperBuild_ANTS_USE_GIT_PROTOCOL=OFF' | ||
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| preinstallopts = "cd ANTS-build && " | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/ANTS', 'bin/antsBrainExtraction.sh'], | ||
| 'dirs': ['lib'], | ||
| } | ||
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| modextravars = {'ANTSPATH': '%(installdir)s/bin'} | ||
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| moduleclass = 'data' |
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