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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
28 lines
735 B
Plaintext
28 lines
735 B
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'ConfigureMake'
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name = 'Critic2'
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version = '1.1stable'
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homepage = 'https://aoterodelaroza.github.io/critic2/'
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description = """Critic2 is a program for the analysis of quantum mechanical
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calculation results in molecules and periodic solids."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'extra_fflags': '-ffree-line-length-none'}
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source_urls = ['https://github.com/aoterodelaroza/critic2/archive/refs/tags/']
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sources = ['%(version)s.tar.gz']
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checksums = ['e889fe7ca60c59e0e03f1dc27ed14dea0dc97cb63d3066a10b0ebe3e7b347042']
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preconfigopts = 'autoreconf --force -i && '
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sanity_check_paths = {
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'files': ["bin/critic2"],
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'dirs': ["bin"],
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}
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moduleclass = 'chem'
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