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# IT4Innovations 2019
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.2.1'
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versionsuffix = '-Py-2.7'
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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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local_computations with more than 2500 basis functions running serially or in parallel."""
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toolchain = {'name': 'intel', 'version': '2017c'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/psi4/psi4/archive']
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sources = ['v%(version)s.tar.gz']
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patches = ['PSI4-1.2.1_fix_cmake_release.patch']
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dependencies = [
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('Py', '2.7', '', True),
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# PCMSolver recent versions fail with recent intel local_compilers.
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# Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
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# See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
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# ('PCMSolver', '1.2.1'),
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('CheMPS2', '1.8.9'),
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# Tests are failing with pytest 3.9.2
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('pytest', '4.4.0', '-Py-2.7', True),
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('networkx', '2.2', '-Py-2.7', True),
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('deepdiff', '3.3.0', '-Py-2.7', True),
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]
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builddependencies = [
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('CMake', '3.14.1', '' ,True),
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# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
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# ('Perl', '5.28.0'),
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]
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configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
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# Install python mudule to the standard location instead of lib
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configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages '
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# Add bundled (downloaded) packages
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# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
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configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
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# runtest uses ctest, and some of the thests have to be manually local_compared
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# to the reference output (those tests are marked failed)
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# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
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# runtest = '-L smoke'
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runtest = False
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modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'}
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moduleclass = 'chem'
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