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46 lines
1.4 KiB
Plaintext
46 lines
1.4 KiB
Plaintext
#IT4Innovations 2024
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#BS
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#easyblock = 'MakeCp'
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easyblock = 'Tarball'
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name = 'MRCC'
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version = '2023.08'
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homepage = 'https://www.mrcc.hu/'
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description = """MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest."""
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toolchain = {'name': 'intel', 'version': '2021b'}
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sources = ['mrcc.2023-08-28.tar.gz']
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checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
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dependencies = [
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('libfabric', '1.13.2'),
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('libxc', '5.1.5'),
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]
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#files_to_copy = [
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# (['*'], 'bin'),
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#]
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sanity_check_paths = {
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'files': ['prog/mrcc'],
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'dirs': ['prog']
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}
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#buildcmd = '.%(installdir)s/build.mrcc Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f%(installdir)s/prog/mrcc'
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buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc'
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#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72'
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#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72'
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#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc'
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moduleclass = 'chem'
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