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Merge pull request #18757 from easybuilders/4.8.x
release EasyBuild v4.8.1
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68 changes: 68 additions & 0 deletions
68
easybuild/easyconfigs/a/ABINIT/ABINIT-9.10.3-intel-2022a.eb
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| easyblock = 'ConfigureMake' | ||
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| name = 'ABINIT' | ||
| version = '9.10.3' | ||
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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 = ['3f2a9aebbf1fee9855a09dd687f88d2317b8b8e04f97b2628ab96fb898dce49b'] | ||
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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' |
57 changes: 57 additions & 0 deletions
57
easybuild/easyconfigs/a/ALAMODE/ALAMODE-1.4.2-foss-2022b.eb
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| # with thanks to ComputeCanada for the initial easyconfig for 1.0.2-iomkl-2017.5.211.eb | ||
| # updated for 1.4.2 by BEAR Software team at University of Birmingham | ||
| easyblock = "CMakeMakeCp" | ||
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| name = 'ALAMODE' | ||
| version = '1.4.2' | ||
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| homepage = 'http://alamode.readthedocs.io/en/latest/index.html' | ||
| description = """ALAMODE is an open source software designed for analyzing lattice anharmonicity | ||
| and lattice thermal conductivity of solids. By using an external DFT package such as VASP and | ||
| Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. | ||
| Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, | ||
| phonon linewidth, and other anharmonic phonon properties from first principles. | ||
| """ | ||
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| toolchain = {'name': 'foss', 'version': '2022b'} | ||
| toolchainopts = {'usempi': True, 'pic': True} | ||
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| source_urls = ['https://github.com/ttadano/alamode/archive/'] | ||
| sources = ['v.%(version)s.tar.gz'] | ||
| checksums = ['18fb80a183c2a9b68488aeeccd6efa95e8c21d4cb21b08319a557389d55c067a'] | ||
|
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| builddependencies = [ | ||
| ('binutils', '2.39'), | ||
| ('CMake', '3.24.3'), | ||
| ] | ||
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| dependencies = [ | ||
| ('Boost', '1.81.0'), | ||
| ('Eigen', '3.4.0'), | ||
| ('spglib', '2.0.2'), | ||
| ('FFTW', '3.3.10'), | ||
| ('HDF5', '1.14.0'), | ||
| ('Python', '3.10.8'), | ||
| ] | ||
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| configopts = ' '.join([ | ||
| "-DWITH_HDF5_SUPPORT=yes", | ||
| "-DUSE_MKL_FFT=no", | ||
| "-DSPGLIB_ROOT=$EBROOTSPGLIB" | ||
| ]) | ||
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| local_binary_files = [ | ||
| "alm/alm", "anphon/anphon", "tools/analyze_phonons", "tools/dfc2", "tools/fc_virtual", | ||
| "tools/parse_fcsxml", "tools/qe2alm", "tools/analyze_phonons.py", "tools/displace.py", "tools/extract.py", | ||
| "tools/GenDisplacement.py", "tools/makedisp_qe.py", "tools/plotband.py", "tools/plotdos.py", | ||
| "tools/scph_to_qefc.py", | ||
| ] | ||
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| files_to_copy = [([x for x in local_binary_files], 'bin'), 'docs', 'example'] | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/alm'], | ||
| 'dirs': ["docs", "example"] | ||
| } | ||
|
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| moduleclass = 'chem' |
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| ## | ||
| # Author: Robert Mijakovic <[email protected]> | ||
| ## | ||
| easyblock = 'Binary' | ||
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| name = 'AMD-uProf' | ||
| version = '4.1.424' | ||
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| homepage = 'https://developer.amd.com/amd-uprof/' | ||
| description = """AMD uProf is a performance analysis tool for applications running on Windows, Linux & FreeBSD | ||
| operating systems. It allows developers to better understand the runtime performance of their application and | ||
| to identify ways to improve its performance.""" | ||
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| download_instructions = """The sources can be obtained after signing a EULA aggreement | ||
| (https://www.amd.com/en/developer/uprof.html#downloads).""" | ||
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| toolchain = SYSTEM | ||
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| source_urls = ['https://developer.amd.com/wordpress/media/files/'] | ||
| sources = ['AMDuProf_Linux_x64_%(version)s.tar.bz2'] | ||
| checksums = ['ec8e9eef26f3c8f53e05c4b97e5f292afb14a9ad379c76cb98d2b2419496626c'] | ||
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| extract_sources = True | ||
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| sanity_check_paths = { | ||
| 'files': ['include/AMDTPowerProfileApi.h', 'lib/x64/libAMDProfileController.a', | ||
| 'bin/libAMDThreadProfileAPI.%s' % SHLIB_EXT, 'bin/AMDuProf'], | ||
| 'dirs': ['Examples'] | ||
| } | ||
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| sanity_check_commands = ['AMDuProfCLI info --system'] | ||
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| modextrapaths = { | ||
| 'LD_LIBRARY_PATH': 'bin' | ||
| } | ||
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| moduleclass = 'perf' |
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40
easybuild/easyconfigs/a/AMRFinderPlus/AMRFinderPlus-3.11.18-gompi-2021b.eb
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,40 @@ | ||
| easyblock = 'MakeCp' | ||
| name = 'AMRFinderPlus' | ||
| version = '3.11.18' | ||
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| homepage = 'https://github.com/ncbi/amr' | ||
| description = """This software and the accompanying database are designed to find acquired antimicrobial | ||
| resistance genes and some point mutations in protein or assembled nucleotide sequences.""" | ||
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| toolchain = {'name': 'gompi', 'version': '2021b'} | ||
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| github_account = 'ncbi' | ||
| source_urls = ['https://github.com/ncbi/amr/archive/'] | ||
| sources = ['amrfinder_v%(version)s.tar.gz'] | ||
| checksums = ['fef7740edf1c9548b5581141c4a254d12904e2cc7ed3d5ae4ad2ad645365aaaf'] | ||
|
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| dependencies = [ | ||
| ('BLAST+', '2.12.0'), | ||
| ('HMMER', '3.3.2'), | ||
| ('cURL', '7.78.0') | ||
| ] | ||
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| # Binaries are installed to the root of the installation, so add that root to the PATH: | ||
| modextrapaths = {'PATH': ''} | ||
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| # a list of binary files that will be produced | ||
| local_binaries = ['amr_report', 'amrfinder', 'amrfinder_update', 'dna_mutation', 'fasta2parts', 'fasta_check', | ||
| 'fasta_extract', 'gff_check'] | ||
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| files_to_copy = local_binaries | ||
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| sanity_check_paths = { | ||
| 'files': local_binaries, | ||
| 'dirs': [], | ||
| } | ||
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| sanity_check_commands = [ | ||
| ('amrfinder', '-h') | ||
| ] | ||
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| moduleclass = 'bio' |
40 changes: 40 additions & 0 deletions
40
easybuild/easyconfigs/a/AMRFinderPlus/AMRFinderPlus-3.11.18-gompi-2022b.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,40 @@ | ||
| easyblock = 'MakeCp' | ||
| name = 'AMRFinderPlus' | ||
| version = '3.11.18' | ||
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| homepage = 'https://github.com/ncbi/amr' | ||
| description = """This software and the accompanying database are designed to find acquired antimicrobial | ||
| resistance genes and some point mutations in protein or assembled nucleotide sequences.""" | ||
|
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| toolchain = {'name': 'gompi', 'version': '2022b'} | ||
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| github_account = 'ncbi' | ||
| source_urls = ['https://github.com/ncbi/amr/archive/'] | ||
| sources = ['amrfinder_v%(version)s.tar.gz'] | ||
| checksums = ['fef7740edf1c9548b5581141c4a254d12904e2cc7ed3d5ae4ad2ad645365aaaf'] | ||
|
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| dependencies = [ | ||
| ('BLAST+', '2.14.0'), | ||
| ('HMMER', '3.3.2'), | ||
| ('cURL', '7.86.0') | ||
| ] | ||
|
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| # Binaries are installed to the root of the installation, so add that root to the PATH: | ||
| modextrapaths = {'PATH': ''} | ||
|
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| # a list of binary files that will be produced | ||
| local_binaries = ['amr_report', 'amrfinder', 'amrfinder_update', 'dna_mutation', 'fasta2parts', 'fasta_check', | ||
| 'fasta_extract', 'gff_check'] | ||
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| files_to_copy = local_binaries | ||
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| sanity_check_paths = { | ||
| 'files': local_binaries, | ||
| 'dirs': [], | ||
| } | ||
|
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| sanity_check_commands = [ | ||
| ('amrfinder', '-h') | ||
| ] | ||
|
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| moduleclass = 'bio' |
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| 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': '12.3.0'} | ||
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| source_urls = ['https://download.amd.com/developer/eula/aocc-compiler/'] | ||
| sources = ['aocc-compiler-%(version)s.tar'] | ||
| checksums = ['2729ec524cbc927618e479994330eeb72df5947e90cfcc49434009eee29bf7d4'] | ||
|
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| clangversion = '14.0.6' | ||
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| dependencies = [ | ||
| ('binutils', '2.40'), | ||
| ('ncurses', '6.4'), | ||
| ('zlib', '1.2.13'), | ||
| ('libxml2', '2.11.4'), | ||
| ] | ||
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| moduleclass = 'compiler' |
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