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new file: g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb new file: h/h5py/h5py-2.9.0-Py-2.7.eb new file: m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb modified: o/OVITO/OVITO-3.0.0.628.eb modified: o/OVITO/OVITO-3.0.0.794-basic.eb
37 lines
856 B
Plaintext
37 lines
856 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')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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configopts = '-DWITH_MPI=OFF'
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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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