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Merge pull request #13011 from easybuilders/4.4.x
release EasyBuild v4.4.0
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59 changes: 59 additions & 0 deletions
59
easybuild/easyconfigs/a/ABINIT/ABINIT-9.4.1-intel-2020a.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,59 @@ | ||
| easyblock = 'ConfigureMake' | ||
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| name = 'ABINIT' | ||
| version = '9.4.1' | ||
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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': '2020a'} | ||
| toolchainopts = {'usempi': True, 'pic': True} | ||
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| source_urls = ['https://www.abinit.org/sites/default/files/packages/'] | ||
| sources = [SOURCELOWER_TAR_GZ] | ||
| checksums = ['ec74133ef9d247cb6ad44c205675694919cf36d7f1682a9b85cae8bdecdc22a8'] | ||
|
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| builddependencies = [ | ||
| ('Python', '3.8.2'), | ||
| ] | ||
| dependencies = [ | ||
| ('libxc', '4.3.4'), | ||
| ('netCDF', '4.7.4'), | ||
| ('netCDF-Fortran', '4.5.2'), | ||
| ('HDF5', '1.10.6'), | ||
| ] | ||
|
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| # Ensure MPI with intel wrappers. | ||
| configopts = '--with-mpi="yes" --enable-openmp="no" ' | ||
| configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' | ||
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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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| # abinit must be run under mpirun with Intel MPI included in intel/2020a | ||
| pretestopts = "sed -i 's@./abinit testin@mpirun -np 1 ./abinit testin@g' Makefile && " | ||
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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' |
61 changes: 61 additions & 0 deletions
61
easybuild/easyconfigs/a/ABINIT/ABINIT-9.4.1-intel-2020b.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| easyblock = 'ConfigureMake' | ||
|
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| name = 'ABINIT' | ||
| version = '9.4.1' | ||
|
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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': '2020b'} | ||
| toolchainopts = {'usempi': True, 'pic': True} | ||
|
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| source_urls = ['https://www.abinit.org/sites/default/files/packages/'] | ||
| sources = [SOURCELOWER_TAR_GZ] | ||
| checksums = ['ec74133ef9d247cb6ad44c205675694919cf36d7f1682a9b85cae8bdecdc22a8'] | ||
|
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| builddependencies = [ | ||
| ('Python', '3.8.6'), | ||
| ] | ||
| dependencies = [ | ||
| ('libxc', '4.3.4'), | ||
| ('netCDF', '4.7.4'), | ||
| ('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" --enable-openmp="no" ' | ||
| configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' | ||
|
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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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| # '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 +1,24 @@ | ||
| name = 'AOCC' | ||
| version = '3.0.0' | ||
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| homepage = 'https://developer.amd.com/amd-aocc/' | ||
| description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 12.0" | ||
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| # Clang also depends on libstdc++ during runtime, but this dependency is | ||
| # already specified as the toolchain. | ||
| toolchain = {'name': 'GCCcore', 'version': '10.3.0'} | ||
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| source_urls = ['http://developer.amd.com/wordpress/media/files/'] | ||
| sources = ['aocc-compiler-%(version)s.tar'] | ||
| checksums = [ | ||
| '4ff269b1693856b9920f57e3c85ce488c8b81123ddc88682a3ff283979362227', # aocc-compiler-3.0.0.tar | ||
| ] | ||
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| dependencies = [ | ||
| ('binutils', '2.36.1'), | ||
| ('ncurses', '6.2'), | ||
| ('zlib', '1.2.11'), | ||
| ('libxml2', '2.9.10'), | ||
| ] | ||
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| moduleclass = 'compiler' |
37 changes: 37 additions & 0 deletions
37
easybuild/easyconfigs/a/ASAP3/ASAP3-3.12.7-foss-2020b-ASE-3.21.1.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,37 @@ | ||
| easyblock = "PythonPackage" | ||
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| name = 'ASAP3' | ||
| version = '3.12.7' | ||
| _aseversion = '3.21.1' | ||
| versionsuffix = '-ASE-' + _aseversion | ||
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| homepage = 'https://wiki.fysik.dtu.dk/asap/' | ||
| description = """ASAP is a calculator for doing large-scale classical molecular | ||
| dynamics within the Campos Atomic Simulation Environment (ASE).""" | ||
|
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| toolchain = {'name': 'foss', 'version': '2020b'} | ||
| toolchainopts = {'pic': True, 'usempi': True, 'openmp': False} | ||
|
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| sources = [SOURCELOWER_TAR_GZ] | ||
| checksums = ['d0903650389d3c162e016fe8162c7a920be9fa7e88cdcf41b953163584ae9348'] | ||
|
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| builddependencies = [ | ||
| ('pkgconfig', '1.5.1', '-python'), | ||
| ] | ||
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| dependencies = [ | ||
| ('Python', '3.8.6'), | ||
| ('ASE', _aseversion), | ||
| ('kim-api', '2.2.1'), | ||
| ] | ||
|
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| use_pip = True | ||
| download_dep_fail = True | ||
| sanity_pip_check = True | ||
|
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| sanity_check_paths = { | ||
| 'files': [], | ||
| 'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'] | ||
| } | ||
|
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| moduleclass = 'phys' |
40 changes: 40 additions & 0 deletions
40
easybuild/easyconfigs/a/ASAP3/ASAP3-3.12.7-intel-2020b-ASE-3.21.1.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,40 @@ | ||
| easyblock = "PythonPackage" | ||
|
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| name = 'ASAP3' | ||
| version = '3.12.7' | ||
| _aseversion = '3.21.1' | ||
| versionsuffix = '-ASE-' + _aseversion | ||
|
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| homepage = 'https://wiki.fysik.dtu.dk/asap/' | ||
| description = """ASAP is a calculator for doing large-scale classical molecular | ||
| dynamics within the Campos Atomic Simulation Environment (ASE).""" | ||
|
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| toolchain = {'name': 'intel', 'version': '2020b'} | ||
| toolchainopts = {'pic': True, 'usempi': True, 'openmp': False} | ||
|
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| sources = [SOURCELOWER_TAR_GZ] | ||
| checksums = ['d0903650389d3c162e016fe8162c7a920be9fa7e88cdcf41b953163584ae9348'] | ||
|
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| builddependencies = [ | ||
| ('pkgconfig', '1.5.1', '-python'), | ||
| ] | ||
|
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| dependencies = [ | ||
| ('Python', '3.8.6'), | ||
| ('ASE', _aseversion), | ||
| ('kim-api', '2.2.1'), | ||
| ] | ||
|
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| use_pip = True | ||
| download_dep_fail = True | ||
| sanity_pip_check = True | ||
|
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| # required because we're building Python packages using Intel compilers on top of Python built with GCC | ||
| check_ldshared = True | ||
|
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| sanity_check_paths = { | ||
| 'files': [], | ||
| 'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'] | ||
| } | ||
|
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| moduleclass = 'phys' |
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