114 lines
4.4 KiB
Python
114 lines
4.4 KiB
Python
##############################################################################
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# Copyright (c) 2013-2018, 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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import shutil
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class Comd(MakefilePackage):
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"""CoMD is a reference implementation of classical molecular dynamics
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algorithms and workloads as used in materials science. It is created and
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maintained by The Exascale Co-Design Center for Materials in Extreme
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Environments (ExMatEx). The code is intended to serve as a vehicle for
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co-design by allowing others to extend and/or reimplement it as needed to
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test performance of new architectures, programming models, etc. New
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versions of CoMD will be released to incorporate the lessons learned from
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the co-design process."""
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tags = ['proxy-app', 'ecp-proxy-app']
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homepage = "http://www.exmatex.org/comd.html"
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url = "https://github.com/ECP-copa/CoMD/archive/v1.1.tar.gz"
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git = "https://github.com/ECP-copa/CoMD.git"
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version('develop', branch='master')
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version('1.1', '5051310a8d2c93cccba63de40bcfaa78')
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variant('mpi', default=True, description='Build with MPI support')
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variant('openmp', default=False, description='Build with OpenMP support')
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variant('precision', default=True, description='Toggle Precesion Options')
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variant('graphs', default=False, description='Enable graph visuals')
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depends_on('mpi', when='+mpi')
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depends_on('graphviz', when='+graphs')
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conflicts('+openmp', when='+mpi')
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def edit(self, spec, prefix):
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with working_dir('src-mpi') or working_dir('src-openmp'):
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shutil.copy('Makefile.vanilla', 'Makefile')
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@property
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def build_targets(self):
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targets = []
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cflags = ' -std=c99 '
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optflags = ' -g -O5 '
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clib = ' -lm '
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comd_variant = 'CoMD'
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cc = spack_cc
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if '+openmp' in self.spec:
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targets.append('--directory=src-openmp')
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comd_variant += '-openmp'
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cflags += ' -fopenmp '
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if '+mpi' in self.spec:
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comd_variant += '-mpi'
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targets.append('CC = {0}'.format(self.spec['mpi'].mpicc))
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else:
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targets.append('CC = {0}'.format('spack_cc'))
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else:
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targets.append('--directory=src-mpi')
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if '~mpi' in self.spec:
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comd_variant += '-serial'
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targets.append('CC = {0}'.format(cc))
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else:
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comd_variant += '-mpi'
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targets.append('CC = {0}'.format(self.spec['mpi'].mpicc))
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if '+mpi' in self.spec:
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cflags += '-DDO_MPI'
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targets.append(
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'INCLUDES = {0}'.format(self.spec['mpi'].prefix.include))
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if '+precision' in self.spec:
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cflags += ' -DDOUBLE '
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else:
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cflags += ' -DSINGLE '
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targets.append('CoMD_VARIANT = {0}'.format(comd_variant))
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targets.append('CFLAGS = {0}'.format(cflags))
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targets.append('OPTFLAGS = {0}'.format(optflags))
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targets.append('C_LIB = {0}'.format(clib))
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return targets
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def install(self, spec, prefix):
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install_tree('bin', prefix.bin)
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install_tree('examples', prefix.examples)
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install_tree('pots', prefix.pots)
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mkdirp(prefix.doc)
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install('README.md', prefix.doc)
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install('LICENSE.md', prefix.doc)
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