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new file: n/NWChem/NWChem-6.8.1-intel-2017c-Py-2.7.eb modified: n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb modified: r/R/R-3.5.3-intel-2017a.eb
46 lines
1.6 KiB
Plaintext
46 lines
1.6 KiB
Plaintext
# IT4Innovations 2019
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name = 'NWChem'
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version = '6.8.1'
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versionsuffix = '-Py-2.7'
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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': '2017c'}
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toolchainopts = {'i8': True}
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source_urls = ['https://github.com/nwchemgit/nwchem/archive']
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sources = ['6.8.1-release.tar.gz']
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patches = [
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'NWChem_fix-date.patch',
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]
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dependencies = [
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('Py', '2.7', '', True),
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]
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#preconfigopts = "export EXTERNAL_GA_PATH=${EBROOTGLOBALARRAYS} && "
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#preconfigopts += "mv tools/GNUmakefile GNUmakefile.tools && "
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#preconfigopts += "rm -rf tools/* && "
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#preconfigopts += "tar -C tools -xvf /apps/easybuild/sources/g/GlobalArrays/v5.7.tar.gz && "
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#preconfigopts += "mv tools/ga-5.7 tools/ga-5.6.5 && "
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#preconfigopts += "mv GNUmakefile.tools tools/GNUmakefile && "
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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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