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30 lines
1.1 KiB
Plaintext
30 lines
1.1 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'DFT-D3'
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version = '3.1.1'
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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 quantum chemical methods."""
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toolchain = {'name': 'intel', 'version': '2015a'}
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source_urls = ['http://www.thch.uni-bonn.de/tc/downloads/%(name)s/data']
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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: 15 April 2016
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# Date tarball was reported to have been modified: 11 January 2016
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sources = ['dftd3-%(version)s.tgz']
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checksums = [('md5', 'c9d6a92c43bb2ba71ad75f388fdce216')]
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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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