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ec79b73c4a
modified: h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb new file: l/libcint/libcint-5.5.0-gfbf-2023b.eb new file: l/libxc/libxc-4.3.4-foss-2023b.eb modified: l/libxc/libxc-4.3.4-intel-2020b.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb modified: n/netCDF/netCDF-4.7.4-intel-2020b.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.1.6-GCC-12.2.0-CUDA-12.4.0.eb
41 lines
1.0 KiB
Plaintext
41 lines
1.0 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'CMakeMake'
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name = 'libcint'
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version = '5.5.0'
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homepage = 'https://github.com/sunqm/libcint'
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description = "libcint is an open source library for analytical Gaussian integrals."
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toolchain = {'name': 'gfbf', 'version': '2023b'}
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source_urls = ['https://github.com/sunqm/%(name)s/archive/']
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sources = ['v%(version)s.tar.gz']
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patches = ['%(name)s-4.4.0_remove_pyscftest.patch']
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checksums = [
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{'v5.5.0.tar.gz': 'c822a9a454587d935287de0f64a2c2cf5338323a554a3f34bcfb4a2892daf477'},
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{'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
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]
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builddependencies = [
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('CMake', '3.27.6'),
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('Python', '3.11.5'),
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('SciPy-bundle', '2023.11'),
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]
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configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
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buildopts = 'VERBOSE=1'
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runtest = "test "
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separate_build_dir = False # Must use the same directory for tests
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sanity_check_paths = {
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'files': ['include/cint.h', 'lib/%(name)s.so'],
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'dirs': [],
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}
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moduleclass = 'chem'
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