93 lines
3.8 KiB
Python
93 lines
3.8 KiB
Python
##############################################################################
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# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/spack/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class Gromacs(CMakePackage):
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"""GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
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dynamics package primarily designed for simulations of proteins, lipids
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and nucleic acids. It was originally developed in the Biophysical
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Chemistry department of University of Groningen, and is now maintained
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by contributors in universities and research centers across the world.
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GROMACS is one of the fastest and most popular software packages
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available and can run on CPUs as well as GPUs. It is free, open source
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released under the GNU General Public License. Starting from version 4.6,
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GROMACS is released under the GNU Lesser General Public License.
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"""
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homepage = 'http://www.gromacs.org'
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url = 'http://ftp.gromacs.org/gromacs/gromacs-5.1.2.tar.gz'
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version('2016.4', '19c8b5c85f3ec62df79d2249a3c272f8')
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version('2016.3', 'e9e3a41bd123b52fbcc6b32d09f8202b')
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version('5.1.4', 'ba2e34d59b3982603b4935d650c08040')
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version('5.1.2', '614d0be372f1a6f1f36382b7a6fcab98')
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version('develop', git='https://github.com/gromacs/gromacs', branch='master')
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variant('mpi', default=True, description='Activate 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('plumed', default=False, description='Enable PLUMED support')
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variant('cuda', default=False, description='Enable CUDA support')
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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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depends_on('mpi', when='+mpi')
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depends_on('plumed+mpi', when='+plumed+mpi')
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depends_on('plumed~mpi', when='+plumed~mpi')
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depends_on('fftw')
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depends_on('cmake@2.8.8:', type='build')
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depends_on('cuda', when='+cuda')
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def patch(self):
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if '+plumed' in self.spec:
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self.spec['plumed'].package.apply_patch(self)
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def cmake_args(self):
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options = []
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if '+mpi' in self.spec:
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options.append('-DGMX_MPI:BOOL=ON')
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if '+double' in self.spec:
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options.append('-DGMX_DOUBLE:BOOL=ON')
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if '~shared' in self.spec:
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options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
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if '+cuda' in self.spec:
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options.append('-DGMX_GPU:BOOL=ON')
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options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' +
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self.spec['cuda'].prefix)
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return options
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