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Merge pull request #17064 from easybuilders/4.7.x
release EasyBuild v4.7.0
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,71 @@ | ||
| easyblock = 'ConfigureMake' | ||
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| name = 'ABINIT' | ||
| version = '9.6.2' | ||
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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': 'foss', 'version': '2022a'} | ||
| 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 = ['b018c2ff24338a5952c5550a7e09d4c7793b62402c7aa4e09273e9a666e674fb'] | ||
|
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| builddependencies = [ | ||
| ('Python', '3.10.4'), | ||
| ] | ||
| dependencies = [ | ||
| ('libxc', '5.2.3'), | ||
| ('netCDF', '4.9.0'), | ||
| ('netCDF-Fortran', '4.6.0'), | ||
| ('HDF5', '1.12.2'), | ||
| ('Wannier90', '3.1.0'), | ||
| ] | ||
|
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| # Needed due to changes in GCC10. | ||
| configopts = 'FCFLAGS="-fallow-argument-mismatch -ffree-line-length-none $FCFLAGS" ' | ||
| configopts += 'FFLAGS="-fallow-argument-mismatch $FFLAGS" ' | ||
|
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| # Ensure MPI | ||
| configopts += '--with-mpi="yes" ' | ||
|
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| # Enable OpenMP | ||
| configopts += '--enable-openmp="yes" ' | ||
|
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| # BLAS/Lapack from FlexiBLAS | ||
| configopts += 'LINALG_LIBS="${LIBLAPACK_MT}" ' | ||
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| # FFTW | ||
| configopts += '--with-fft-flavor=fftw3 FFTW3_LIBS="-L${EBROOTFFTW} -lfftw3f -lfftw3" ' | ||
|
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| # libxc support | ||
| configopts += '--with-libxc=${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' |
68 changes: 68 additions & 0 deletions
68
easybuild/easyconfigs/a/ABINIT/ABINIT-9.6.2-intel-2022a.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 = '9.6.2' | ||
|
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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': '2022a'} | ||
| 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 = ['b018c2ff24338a5952c5550a7e09d4c7793b62402c7aa4e09273e9a666e674fb'] | ||
|
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| builddependencies = [ | ||
| ('Python', '3.10.4'), | ||
| ] | ||
| dependencies = [ | ||
| ('libxc', '5.2.3'), | ||
| ('netCDF', '4.9.0'), | ||
| ('netCDF-Fortran', '4.6.0'), | ||
| ('HDF5', '1.12.2'), | ||
| ('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 +1,30 @@ | ||
| name = 'ANSYS' | ||
| version = '2022R2' | ||
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| homepage = 'https://www.ansys.com' | ||
| description = """ANSYS simulation software enables organizations to confidently predict | ||
| how their products will operate in the real world. We believe that every product is | ||
| a promise of something greater. """ | ||
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| toolchain = SYSTEM | ||
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| download_instructions = 'Manually obtain (ANSYS%(version)s_LINX64_DiskX.iso) from your ANSYS vendor' | ||
| # Custom extract command is used since iso sources contain duplicate file. | ||
| sources = [ | ||
| {'filename': 'ANSYS%(version)s_LINX64_Disk1.iso', 'extract_cmd': '7z x -aos %s'}, | ||
| {'filename': 'ANSYS%(version)s_LINX64_Disk2.iso', 'extract_cmd': '7z x -aos %s'}, | ||
| {'filename': 'ANSYS%(version)s_LINX64_Disk3.iso', 'extract_cmd': '7z x -aos %s'}, | ||
| ] | ||
| checksums = [ | ||
| {'ANSYS2022R2_LINX64_Disk1.iso': '7c9b2a57dd3b87c1dabcd84c913135c83aaac46bf75fbe3fae8da61c85e78198'}, | ||
| {'ANSYS2022R2_LINX64_Disk2.iso': '7962ef251e2edb7e999bfb6a857272597973d7ac4c17c2271cfd891347fd452a'}, | ||
| {'ANSYS2022R2_LINX64_Disk3.iso': '58d4b72e90a27fe11aee3cd7db251ecd1f80b2353441e7061543c0fc21c14dac'}, | ||
| ] | ||
|
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| osdependencies = [('p7zip-plugins', 'p7zip-full')] # for extracting iso-files | ||
|
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| # Specify license_server and license_server_port here, or use EB_ANSYS_LICENSE_SERVER and EB_ANSYS_LICENSE_SERVER_PORT | ||
| # license_server = "ansys.lic.example.com" | ||
| # license_server_port = "1234:5678" | ||
|
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| moduleclass = 'tools' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| name = 'AOCC' | ||
| version = '4.0.0' | ||
|
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| homepage = 'https://developer.amd.com/amd-aocc/' | ||
| description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 13.0" | ||
|
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| # Clang also depends on libstdc++ during runtime, but this dependency is | ||
| # already specified as the toolchain. | ||
| toolchain = {'name': 'GCCcore', 'version': '11.3.0'} | ||
|
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| source_urls = ['http://developer.amd.com/wordpress/media/files/'] | ||
| sources = ['aocc-compiler-%(version)s.tar'] | ||
| checksums = ['2729ec524cbc927618e479994330eeb72df5947e90cfcc49434009eee29bf7d4'] | ||
|
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| clangversion = '14.0.6' | ||
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| dependencies = [ | ||
| ('binutils', '2.38'), | ||
| ('ncurses', '6.3'), | ||
| ('zlib', '1.2.12'), | ||
| ('libxml2', '2.9.13'), | ||
| ] | ||
|
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| moduleclass = 'compiler' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| name = 'AOCC' | ||
| version = '4.0.0' | ||
|
|
||
| homepage = 'https://developer.amd.com/amd-aocc/' | ||
| description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 13.0" | ||
|
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||
| # Clang also depends on libstdc++ during runtime, but this dependency is | ||
| # already specified as the toolchain. | ||
| toolchain = {'name': 'GCCcore', 'version': '12.2.0'} | ||
|
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| source_urls = ['http://developer.amd.com/wordpress/media/files/'] | ||
| sources = ['aocc-compiler-%(version)s.tar'] | ||
| checksums = ['2729ec524cbc927618e479994330eeb72df5947e90cfcc49434009eee29bf7d4'] | ||
|
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| clangversion = '14.0.6' | ||
|
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| dependencies = [ | ||
| ('binutils', '2.39'), | ||
| ('ncurses', '6.3'), | ||
| ('zlib', '1.2.12'), | ||
| ('libxml2', '2.10.3'), | ||
| ] | ||
|
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| moduleclass = 'compiler' |
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