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c70e402e86
new file: n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch new file: n/NWChem/NWChem-7.0.2-intel-2019a.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb
36 lines
1.2 KiB
Plaintext
36 lines
1.2 KiB
Plaintext
# IT4Innovations 2020
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# LK
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name = 'NWChem'
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version = '7.0.2'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'http://www.nwchem-sw.org'
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description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
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their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
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parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
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NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
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combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
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and relativity."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'i8': True}
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source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
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sources = ['v%(version)s-release.tar.gz']
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patches = [
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'NWChem_fix-date.patch',
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# 'NWChem-7.0.0_external-ga-peigs-flag.patch',
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]
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dependencies = [
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# ('GlobalArrays', '5.7.2'),
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('Python', '3.8.2'),
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]
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#preconfigopts = 'export EXTRA_LIBS=-lutil && '
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modules = 'all python'
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moduleclass = 'chem'
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