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modified: m/Molden/Molden-6.3-intel-2020a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb modified: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.3-gompi-2021b.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb modified: v/VASP/VASP-5.4.4-intel-2020a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb
34 lines
833 B
Plaintext
34 lines
833 B
Plaintext
# IT4Innovations 2020
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# LK / JH 2020
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easyblock = 'MakeCp'
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name = 'Molden'
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version = '6.3'
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homepage = 'http://www.cmbi.ru.nl/molden/'
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description = """Molden is a package for displaying Molecular Density from the
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Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical
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packages Mopac/Ampac"""
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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/']
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sources = ['%(namelower)s%(version)s.tar.gz']
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checksums = ['01b3018942397a07ad255cf1745675fc3be52096b71dc2d8b0ce71f1af09110b']
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dependencies = [
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('X11', '20200222'),
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]
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buildopts = 'CC="$CC" FC="$F90" molden'
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files_to_copy = [(['molden'], 'bin'), 'CopyRight', 'README', 'REGISTER']
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sanity_check_paths = {
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'files': ['bin/molden', 'README', 'REGISTER'],
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'dirs': [],
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}
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moduleclass = 'chem'
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