gromacs-chain-coordinate: new package (#25426)
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# 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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# This is a partial copy of Spack Gromacs package
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# - modified URL and versions
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# - removed Plumed patches
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# - calling original patch and cmake-related procedures to not duplicate them
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# - simplified variants/dependencies because this fork starts at Gromacs 2021
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import os
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from spack.pkg.builtin.gromacs import Gromacs as BuiltinGromacs
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class GromacsChainCoordinate(CMakePackage):
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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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variant('mpi', default=True,
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description='Activate MPI support (disable for Thread-MPI support)')
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variant('shared', default=True,
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description='Enables the build of shared libraries')
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variant(
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'double', default=False,
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description='Produces a double precision version of the executables')
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variant('cuda', default=False, description='Enable CUDA support')
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variant('opencl', default=False, description='Enable OpenCL support')
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variant('sycl', default=False, description='Enable SYCL support')
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variant('nosuffix', default=False, description='Disable default suffixes')
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variant('build_type', default='RelWithDebInfo',
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description='The build type to build',
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values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
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'Reference', 'RelWithAssert', 'Profile'))
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variant('openmp', default=True,
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description='Enables OpenMP at configure time')
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variant('hwloc', default=True,
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description='Use the hwloc portable hardware locality library')
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variant('lapack', default=False,
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description='Enables an external LAPACK library')
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variant('blas', default=False,
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description='Enables an external BLAS library')
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variant('cycle_subcounters', default=False,
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description='Enables cycle subcounters')
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depends_on('mpi', when='+mpi')
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depends_on('fftw-api@3')
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depends_on('cmake@3.16.0:3.99.99', type='build')
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depends_on('cuda', when='+cuda')
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depends_on('sycl', when='+sycl')
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depends_on('lapack', when='+lapack')
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depends_on('blas', when='+blas')
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depends_on('hwloc', when='+hwloc')
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filter_compiler_wrappers(
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'*.cmake',
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relative_root=os.path.join('share', 'cmake', 'gromacs_mpi'))
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filter_compiler_wrappers(
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'*.cmake',
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relative_root=os.path.join('share', 'cmake', 'gromacs'))
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def patch(self):
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BuiltinGromacs.patch(self)
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def cmake_args(self):
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return super(GromacsChainCoordinate, self).cmake_args()
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