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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
36 lines
839 B
Plaintext
36 lines
839 B
Plaintext
# IT4Innovations 2020
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easyblock = 'CMakeMake'
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name = 'CheMPS2'
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version = '1.8.9'
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homepage = 'https://github.com/SebWouters/CheMPS2'
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description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
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density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('CMake', '3.16.2', '', True)
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]
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dependencies = [
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('HDF5', '1.10.6', '-parallel')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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runtest = 'test'
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separate_build_dir = True
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sanity_check_paths = {
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'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
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'dirs': ['include/chemps2']
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}
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moduleclass = 'chem'
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