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45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.0'
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versionsuffix = '-Python-%(pyver)s'
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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': True}
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source_urls = ['https://github.com/psi4/psi4/archive/']
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sources = ['%(version)s.tar.gz']
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patches = [
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'PSI4-%(version)s-plugin-fix.patch',
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'PSI4-%(version)s-disable-ambit.patch',
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]
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dependencies = [
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('Python', '2.7.11'),
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('Boost', '1.61.0', versionsuffix),
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('PCMSolver', '1.1.4', versionsuffix),
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('CheMPS2', '1.7.2'),
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]
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builddependencies = [
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('CMake', '3.5.2'),
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# ('Perl', '5.22.1', '-bare'), # for the test suite
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]
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configopts = '-DENABLE_MPI=ON -DENABLE_OMP=ON -DENABLE_UNIT_TESTS=ON -DENABLE_CHEMPS2=ON -DENABLE_PLUGINS=ON'
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# CMake will pick mpiexec by default and this fails with intel MPI
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#configopts += ' -DMPIEXEC=$EBROOTIMPI/bin64/mpirun'
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# The tests don't work with MPI (most of them hang or fail)
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# ref: https://github.com/psi4/psi4/pull/436#issuecomment-230519769
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runtest = False
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moduleclass = 'chem'
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