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new file: f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb new file: g/GSL/GSL-2.6-iccifort-2020.4.304.eb new file: g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb new file: h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb modified: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file: o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb
37 lines
846 B
Plaintext
37 lines
846 B
Plaintext
# IT4Innovations
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# LK 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': '2020b'}
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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', '3.18.4', '', 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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