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36 lines
1.3 KiB
Plaintext
36 lines
1.3 KiB
Plaintext
# IT4Innovations 2023
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# JK
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easyblock = 'MakeCp'
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name = 'DFT-D3'
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version = '3.2.0'
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homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english'
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description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical
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quantum chemical methods."""
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toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'}
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source_urls = ['https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3']
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# Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version
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# numbering. Also, the authors are prone (alas) to stealth upgrades, so that two
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# tarballs with the same version number can have different checksums. For this
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# reason, it is suggested to manually download and rename the tarball. The
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# checksum may also need updating from time to time.
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# Checksum last updated: 20 September 2018
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# Date tarball was reported to have been modified: 14 June 2016
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sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
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checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
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prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
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files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
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sanity_check_paths = {
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'files': ['bin/dftd3'],
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'dirs': [],
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}
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moduleclass = 'chem'
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