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37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
name = 'NWChem'
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version = '6.5.revision26243'
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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': '2014b'}
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toolchainopts = {'i8': True}
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source_urls = ['http://www.nwchem-sw.org/download.php?f=']
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verdate = '2014-09-10'
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sources = ['Nwchem-%s-src.%s.tar.bz2' % (version, verdate)]
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patches = [
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'NWChem_fix-date.patch',
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'NWChem-%(version)s-parallelbuild.patch',
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]
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python = 'Python'
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pyver = '2.7.8'
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versionsuffix = '-%s-%s-%s' % (verdate, python, pyver)
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dependencies = [(python, pyver)]
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modules = 'all python'
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moduleclass = 'chem'
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# MS: zabrani pouziti scif0 na perrin uzlech
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modextravars = {
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'ARMCI_OPENIB_DEVICE': 'mlx4_0'
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}
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