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new file: b/Boost/Boost-1.68.0-intel-2017c-Py-2.7.eb new file: c/CMake/CMake-3.14.1-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: d/decorator/decorator-4.4.0-Py-2.7.eb new file: d/deepdiff/deepdiff-3.3.0-Py-2.7.eb new file: d/deepdiff/deepdiff-4.0.6-Py-2.7.eb new file: g/GLM/GLM-0.9.9.0-GCCcore-6.3.0.eb new file: h/HDF5/HDF5-1.10.4-intel-2017c-parallel.eb new file: h/HDF5/HDF5-1.10.4-intel-2017c.eb modified: l/libGLU/libGLU-9.0.0.eb modified: l/libpng/libpng-1.6.29.eb new file: m/MATIO/MATIO-1.5.12-GCCcore-6.3.0.eb new file: n/netCDF/netCDF-4.6.1-intel-2017c.eb new file: n/networkx/networkx-2.2-Py-2.7.eb new file: n/networkx/networkx-2.3-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1_fix_cmake_release.patch new file: p/ParMETIS/ParMETIS-4.0.3-intel-2017c.eb new file: p/pluggy/pluggy-0.9.0-Py-2.7.eb new file: p/pytest/pytest-4.4.0-Py-2.7.eb modified: r/R/R-3.5.3-intel-2017a.eb new file: s/SCOTCH/SCOTCH-6.0.6-intel-2017c.eb new file: s/SuiteSparse/SuiteSparse-5.1.2-intel-2017c-METIS-5.1.0.eb new file: s/SuiteSparse/SuiteSparse-5.4.0-intel-2017c-METIS-5.1.0.eb new file: s/six/six-1.12.0-Py-2.7.eb new file: t/Trilinos/Trilinos-12.12.1-intel-2017c-Py-2.7.eb
36 lines
827 B
Plaintext
36 lines
827 B
Plaintext
# IT4Innovations 2019
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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': '2017c'}
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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', '3.14.1', '', True)
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]
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dependencies = [
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('HDF5', '1.10.4')
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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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