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new file: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb new file: d/deepdiff/deepdiff-4.0.6-Py-3.6.eb new file: g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb new file: h/HDF5/HDF5-1.10.6-intel-2017c.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb new file: o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb new file: o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb new file: p/PSI4/PSI4-1.3.2_fix_cmake_release.patch new file: p/pint/Pint-0.11-Py-3.6.eb new file: p/pluggy/pluggy-0.13.1-Py-3.6.eb new file: p/pydantic/pydantic-1.4-Py-3.6.eb new file: p/pyparsing/pyparsing-2.2.0-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.6.eb new file: v/Valgrind/Valgrind-3.15.0-intel-2017c.eb
59 lines
2.2 KiB
Plaintext
59 lines
2.2 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.3.2'
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versionsuffix = '-Py-3.6'
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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 = ['PSI4-1.3.2_fix_cmake_release.patch']
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dependencies = [
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('Py', '3.6', '', True),
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('scipy', '1.3.0', '', ('Py', '3.6')),
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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', '5.3.5', '', ('Py', '3.6')),
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('networkx', '2.1', '', ('Py', '3.6')),
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('deepdiff', '4.0.6', '', ('Py', '3.6')),
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('pydantic', '1.4', '', ('Py', '3.6')),
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('Pint', '0.11', '', ('Py', '3.6')),
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]
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builddependencies = [
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('CMake', '3.16.2', '' ,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=/python3.6/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 -DENABLE_CheMPS2=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/python3.6/site-packages'}
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moduleclass = 'chem'
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