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