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{bio}[foss-2020b] pdbfixer-1.7 required for alphahelix created #13464

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35 changes: 35 additions & 0 deletions easybuild/easyconfigs/p/pdbfixer/pdbfixer-1.7-foss-2020b.eb
Original file line number Diff line number Diff line change
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easyblock = 'PythonPackage'

name = 'pdbfixer'
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version = '1.7'

homepage = 'https://github.com/openmm/pdbfixer'
description = """PDBFixer is an easy to use application for fixing problems
in Protein Data Bank files in preparation for simulating them."""

toolchain = {'name': 'foss', 'version': '2020b'}

source_urls = ['https://github.com/openmm/pdbfixer/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['a0bef3c52a7bbe69a6aea5333f51f3e7d158339be5829aed19b0344bd66d4eea'] # v1.7.tar.gz

dependencies = [
('Python', '3.8.6'),
('OpenMM', '7.5.1'),
]

use_pip = True
download_dep_fail = True

sanity_check_paths = {
'files': ['bin/%(name)s'],
'dirs': ['lib/python%(pyshortver)s/site-packages/%(name)s/'],
}

# sanity_check_commands = ['%(namelower)s-count --help']
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# sanity_pip_check = True
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# options = {'modulename': '%(name)s'}
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moduleclass = 'bio'