98 lines
3.9 KiB
Python
98 lines
3.9 KiB
Python
##############################################################################
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# Copyright (c) 2013-2016, 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/llnl/spack
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# Please also see the LICENSE file 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 Plumed(Package):
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"""PLUMED is an open source library for free energy calculations in
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molecular systems which works together with some of the most popular
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molecular dynamics engines."""
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# PLUMED homepage. The source is available on github.
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homepage = "http://www.plumed.org/home"
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url = "https://github.com/plumed/plumed2"
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version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3')
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# Variants. PLUMED by default builds a number of optional modules.
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# The ones listed here are not built by default for various reasons,
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# such as stability, lack of testing, or lack of demand.
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variant('crystallization', default=False,
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description='Build support for optional crystallization module.')
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variant('imd', default=False,
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description='Build support for optional imd module.')
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variant('manyrestraints', default=False,
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description='Build support for optional manyrestraints module.')
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variant('mpi', default=False,
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description='Enable MPI support.')
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# Dependencies. LAPACK and BLAS are recommended but not essential.
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depends_on("mpi", when="+mpi")
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depends_on("netlib-lapack")
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depends_on("openblas")
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def install(self, spec, prefix):
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# Prefix is the only compulsory argument.
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config_args = ["--prefix=" + prefix]
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# Construct list of optional modules
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module_opts=[]
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module_opts.extend([
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'+crystallization' if (
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'+crystallization' in spec) else '-crystallization',
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'+imd' if '+imd' in spec else '-imd',
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'+manyrestraints' if (
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'+manyrestraints' in spec) else '-manyrestraints'
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])
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# If we have specified any optional modules then add the argument to
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# enable or disable them.
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if module_opts:
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config_args.extend(["--enable-modules=%s" % "".join(module_opts)])
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# If using MPI then ensure the correct compiler wrapper is used.
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if '+mpi' in spec:
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config_args.extend([
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"--enable-mpi",
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"CC=%s" % self.spec['mpi'].mpicc,
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"CXX=%s" % self.spec['mpi'].mpicxx,
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"FC=%s" % self.spec['mpi'].mpifc,
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"F77=%s" % self.spec['mpi'].mpif77
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])
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# If the MPI dependency is provided by the intelmpi package then
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# the following additional argument is required to allow it to
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# build.
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if spec.satisfies('^intelmpi'):
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config_args.extend([
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"STATIC_LIBS=-mt_mpi"
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])
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# Configure
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configure(*config_args)
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make()
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make("install")
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