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new file: i/iomkl/iomkl-2017a.eb new file: i/iompi/iompi-2017a.eb new file: n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb new file: n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb new file: s/SLEPc/SLEPc-3.7.4-intel-2017a.eb
37 lines
1.3 KiB
Plaintext
37 lines
1.3 KiB
Plaintext
name = 'NWChem'
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version = '6.6.revision27746'
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verdate = '2015-10-20'
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versionsuffix = '-%s-Python-%%(pyver)s' % verdate
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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': '2017a'}
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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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sources = ['Nwchem-%%(version)s-src.%s.tar.bz2' % 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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dependencies = [('Python', '2.7.13', '', True)]
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# This easyconfig is using the default for armci_network (OPENIB) and
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# thus needs infiniband libraries.
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osdependencies = [
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('libibverbs-dev', 'libibverbs-devel'),
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('libibumad-dev', 'libibumad-devel'),
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]
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modules = 'all python'
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moduleclass = 'chem'
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