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4fbadeb08a
new file: b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file: c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb new file: g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file: m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file: m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file: p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file: p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file: q/qcengine/qcengine-0.24.1-foss-2021b.eb new file: q/qcengine/qcengine-0.24.1-psi4.patch new file: q/qcengine/qcengine-0.26.0-foss-2021b.eb new file: q/qcengine/qcengine-0.26.0-psi4.patch new file: s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb deleted: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
38 lines
908 B
Plaintext
38 lines
908 B
Plaintext
# IT4Innovations 2022
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# LK JK
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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': 'intel', 'version': '2022a'}
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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 = [
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('CMake', '3.23.1'),
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]
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dependencies = [
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('HDF5', '1.12.2'),
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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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