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gromacs-chain-coordinate: inherit from gromacs package (#27246)

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Maciej Wójcik 2021-11-08 13:50:42 +01:00 committed by GitHub
parent 62f0c70a8c
commit 8f59707f04
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1 changed files with 15 additions and 53 deletions
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var/spack/repos/builtin/packages/gromacs-chain-coordinate/package.py
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@ -3,18 +3,10 @@
# #
# SPDX-License-Identifier: (Apache-2.0 OR MIT) # SPDX-License-Identifier: (Apache-2.0 OR MIT)
# This is a partial copy of Spack Gromacs package from spack.pkg.builtin.gromacs import Gromacs
# - modified URL and versions
# - removed Plumed patches
# - calling original patch and cmake-related procedures to not duplicate them
# - simplified variants/dependencies because this fork starts at Gromacs 2021
import os
from spack.pkg.builtin.gromacs import Gromacs as BuiltinGromacs
class GromacsChainCoordinate(CMakePackage): class GromacsChainCoordinate(Gromacs):
""" """
A modification of GROMACS that implements the "chain coordinate", a reaction A modification of GROMACS that implements the "chain coordinate", a reaction
coordinate for pore formation in membranes and stalk formation between membranes. coordinate for pore formation in membranes and stalk formation between membranes.
@ -26,57 +18,27 @@ class GromacsChainCoordinate(CMakePackage):
maintainers = ['w8jcik'] maintainers = ['w8jcik']
version('main', branch='main') version('main', branch='main')
version('2021.2-0.1', sha256="879fdd04662370a76408b72c9fbc4aff60a6387b459322ac2700d27359d0dd87", 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", 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) preferred=True)
variant('mpi', default=True, conflicts('+plumed')
description='Activate MPI support (disable for Thread-MPI support)')
variant('shared', default=True,
description='Enables the build of shared libraries')
variant(
'double', default=False,
description='Produces a double precision version of the executables')
variant('cuda', default=False, description='Enable CUDA support')
variant('opencl', default=False, description='Enable OpenCL support')
variant('sycl', default=False, description='Enable SYCL support')
variant('nosuffix', default=False, description='Disable default suffixes')
variant('build_type', default='RelWithDebInfo',
description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
'Reference', 'RelWithAssert', 'Profile'))
variant('openmp', default=True,
description='Enables OpenMP at configure time')
variant('hwloc', default=True,
description='Use the hwloc portable hardware locality library')
variant('lapack', default=False,
description='Enables an external LAPACK library')
variant('blas', default=False,
description='Enables an external BLAS library')
variant('cycle_subcounters', default=False,
description='Enables cycle subcounters')
depends_on('mpi', when='+mpi') def remove_parent_versions(self):
depends_on('fftw-api@3') """
depends_on('cmake@3.16.0:3', type='build') By inheriting GROMACS package we also inherit versions.
depends_on('cuda', when='+cuda') They are not valid, so we are removing them.
depends_on('sycl', when='+sycl') """
depends_on('lapack', when='+lapack')
depends_on('blas', when='+blas')
depends_on('hwloc', when='+hwloc')
filter_compiler_wrappers( for version_key in Gromacs.versions.keys():
'*.cmake', if version_key in self.versions:
relative_root=os.path.join('share', 'cmake', 'gromacs_mpi')) del self.versions[version_key]
filter_compiler_wrappers(
'*.cmake',
relative_root=os.path.join('share', 'cmake', 'gromacs'))
def patch(self): def __init__(self, spec):
BuiltinGromacs.patch(self) super(GromacsChainCoordinate, self).__init__(spec)
def cmake_args(self): self.remove_parent_versions()
return super(GromacsChainCoordinate, self).cmake_args()
def check(self): def check(self):
"""The default 'test' targets does not compile the test programs""" """The default 'test' targets does not compile the test programs"""