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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
44 lines
1.1 KiB
Plaintext
44 lines
1.1 KiB
Plaintext
# IT4Innovations 2023
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# JK
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# J. Sassmannshausen (Imperial College London/UK)
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easyblock = 'CMakeNinja'
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name = 'simple-dftd3'
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version = '0.7.0'
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homepage = 'https://github.com/dftd3/simple-dftd3'
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description = """A simple drop-in replacement for dftd3.
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This program provides a small and easy to use implementation of the DFT-D3
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dispersion correction (see JCP 132, 154104 (2010) and JCC 32, 1456 (2011)
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for details).
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It is mostly based on the dftd4 program and borrows one or two ideas from
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the implementation in ased3."""
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toolchain = {'name': 'foss', 'version': '2021b'}
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source_urls = ['https://github.com/dftd3/simple-dftd3/archive']
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sources = ['v%(version)s.tar.gz']
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checksums = ['19400a176eb4dcee7b89181a5a5f0033fe6b05c52821e54896a98448761d003a']
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builddependencies = [
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('CMake', '3.22.1'),
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('Ninja', '1.10.2'),
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]
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dependencies = [
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('TOML-Fortran', '0.3.1'),
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('mctc-lib', '0.3.1'),
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('mstore', '0.2.0'),
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]
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test_cmd = 'ctest'
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runtest = ''
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sanity_check_paths = {
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'files': ['bin/s-dftd3', 'lib/libs-dftd3.a'],
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'dirs': ['include', 'share'],
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}
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moduleclass = 'lib'
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