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95ef534416
new file: n/networkx/networkx-3.1-foss-2022b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb new file: p/PSI4/PSI4-1.7-foss-2021b.eb new file: p/PSI4/PSI4-1.8.1-foss-2022b.eb new file: p/PSI4/PSI4-1.8.1_fix_cmake_release.patch new file: p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch new file: p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb new file: s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
34 lines
869 B
Plaintext
34 lines
869 B
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'CheMPS2'
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version = '1.8.12'
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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': 'foss', 'version': '2022b'}
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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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checksums = ['eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83']
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builddependencies = [('CMake', '3.24.3')]
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dependencies = [
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('HDF5', '1.14.0')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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runtest = 'test'
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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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