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modified: g/GPAW/GPAW-23.9.1-intel-2022a.eb new file: g/glibc/glibc-2.29-GCCcore-12.2.0.eb modified: m/MRCC/MRCC-2023-08-intel-2021b.eb new file: m/MRCC/mrcc.2023-08-28.tar.gz new file: m/Meson/Meson-0.64.1-GCCcore-12.2.0-Python-3.10.8.eb new file: n/NSS/NSS-3.57-GCCcore-10.2.0.eb new file: o/OpenJPEG/OpenJPEG-2.5.0-GCCcore-12.2.0.eb modified: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.5-CUDA-12.2.0.eb new file: p/pkgconfig/pkgconfig-1.5.5-GCCcore-12.2.0-Python-3.10.8.eb new file: p/pkgconfig/pkgconfig-1.8.0-GCCcore-10.2.0-Python-3.8.6.eb new file: p/pkgconfig/pkgconfig-1.9.3-GCCcore-12.2.0-Python-3.10.8.eb new file: p/poppler/poppler-0.90.1-GCCcore-10.2.0.eb new file: p/poppler/poppler-0.90.1-GCCcore-12.2.0.eb modified: p/poppler/poppler-21.06.1-GCC-10.2.0.eb modified: q/Qt5/Qt5-5.14.2-GCCcore-10.2.0.eb new file: t/texinfo/texinfo-6.7-GCCcore-10.2.0.eb new file: t/texlive/texlive-20210325-GCCcore-10.2.0-test.eb new file: t/texlive/texlive-20210325-GCCcore-10.2.0-v2.eb modified: t/texlive/texlive-20210325-GCCcore-10.2.0.eb new file: t/texlive/texlive-20210325-GCCcore-12.2.0.eb
42 lines
1.0 KiB
Plaintext
42 lines
1.0 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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moduleclass = 'chem'
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