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20867a2f23
new file: e/ELPA/ELPA-2018.05.001-foss-2022b.eb modified: m/MRCC/MRCC-2023-08-intel-2021b.eb modified: o/OpenMX/OpenMX-3.9-foss-2022b.eb
39 lines
1.1 KiB
Plaintext
39 lines
1.1 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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checksums = ['fbeaed93c1e4a1137d3940ef6eb1cd3a12e42ea50db6c9a746d5a96d0c2ec854']
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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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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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moduleclass = 'chem'
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