50 lines
1.9 KiB
Python
50 lines
1.9 KiB
Python
# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.pkg.builtin.gromacs import Gromacs
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class GromacsChainCoordinate(Gromacs):
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"""
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A modification of GROMACS that implements the "chain coordinate", a reaction
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coordinate for pore formation in membranes and stalk formation between membranes.
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"""
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homepage = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/blob/main/README.md'
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url = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2'
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git = 'https://gitlab.com/cbjh/gromacs-chain-coordinate.git'
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maintainers = ['w8jcik']
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version('main', branch='main')
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version('2021.2-0.1', sha256="879fdd04662370a76408b72c9fbc4aff60a6387b459322ac2700d27359d0dd87",
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url="https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2",
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preferred=True)
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conflicts('+plumed')
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def remove_parent_versions(self):
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"""
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By inheriting GROMACS package we also inherit versions.
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They are not valid, so we are removing them.
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"""
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for version_key in Gromacs.versions.keys():
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if version_key in self.versions:
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del self.versions[version_key]
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def __init__(self, spec):
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super(GromacsChainCoordinate, self).__init__(spec)
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self.remove_parent_versions()
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def check(self):
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"""The default 'test' targets does not compile the test programs"""
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with working_dir(self.build_directory):
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if self.generator == 'Unix Makefiles':
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self._if_make_target_execute('check')
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elif self.generator == 'Ninja':
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self._if_ninja_target_execute('check')
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