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33 lines
1.1 KiB
Plaintext
33 lines
1.1 KiB
Plaintext
name = 'PSI'
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version = '4.0b5'
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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': 'ictce', 'version': '5.5.0'}
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# not using MPI results in a build relying on multithreaded BLAS solely
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toolchainopts = {'usempi': False}
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source_urls = ['http://download.sourceforge.net/psicode/']
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sources = ['%(namelower)s%(version)s.tar.gz']
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patches = [
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'PSI-4.0b5-failed-test.patch', # the test works but it segfaults on exit
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'PSI-4.0b5-thread-pool.patch',
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'PSI-4.0b5-new-plugin.patch',
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'PSI-%(version)s_python-config.patch', # workaround for broken python-config due to full path to bin/python being used
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]
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python = 'Python'
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pyver = '2.7.5'
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dependencies = [
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(python, pyver),
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('Boost', '1.53.0', '-%s-%s' % (python, pyver)),
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]
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moduleclass = 'chem'
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