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48 lines
1.4 KiB
Plaintext
48 lines
1.4 KiB
Plaintext
name = 'PSI'
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version = '4.0b6-20160201'
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versionsuffix = '-mt'
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homepage = 'http://www.psicode.org/'
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description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
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efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
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computations with more than 2500 basis functions running serially or in parallel."""
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toolchain = {'name': 'intel', 'version': '2016a'}
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toolchainopts = {'usempi': False}
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source_urls = ['https://github.com/psi4/psi4public/archive/']
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sources = ['e4070d0024742579.tar.gz']
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patches = [
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'PSI-%(version)s-fix-gitversion.patch',
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'PSI-%(version)s-plugin-fix.patch',
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]
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python = 'Python'
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pyver = '2.7.11'
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pysuff = '-%s-%s' % (python, pyver)
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versionsuffix += pysuff
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dependencies = [
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(python, pyver),
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('Boost', '1.59.0', pysuff),
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('PCMSolver', '20160205', pysuff),
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('CheMPS2', '1.6'),
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]
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builddependencies = [
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('CMake', '3.4.3'),
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('Perl', '5.22.1', '-bare'), # for the test suite
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]
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configopts = '-DENABLE_MPI=OFF -DENABLE_OMP=ON -DENABLE_UNIT_TESTS=ON -DENABLE_CHEMPS2=ON -DENABLE_PLUGINS=ON'
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configopts += ' -DENABLE_DUMMY_PLUGIN=ON -DCHEMPS2_ROOT=$EBROOTCHEMPS2'
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configopts += ' -DENABLE_PCMSOLVER=ON -DPCMSOLVER_ROOT=$EBROOTPCMSOLVER'
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# Execute 4 tests in parallel
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runtest = 'ARGS="-V -E \'opt10|pubchem1|pubchem2|pywrap-opt-sowreap|sapt4\' -j 4" test'
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moduleclass = 'chem'
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