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+##############################################################################
+# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/spack/spack
+# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+
+from spack import *
+import shutil
+
+
+class Comd(MakefilePackage):
+ """CoMD is a reference implementation of classical molecular dynamics
+ algorithms and workloads as used in materials science. It is created and
+ maintained by The Exascale Co-Design Center for Materials in Extreme
+ Environments (ExMatEx). The code is intended to serve as a vehicle for
+ co-design by allowing others to extend and/or reimplement it as needed to
+ test performance of new architectures, programming models, etc. New
+ versions of CoMD will be released to incorporate the lessons learned from
+ the co-design process."""
+
+ tags = ['proxy-app', 'ecp-proxy-app']
+
+ homepage = "http://www.exmatex.org/comd.html"
+ url = "https://github.com/ECP-copa/CoMD/archive/v1.1.tar.gz"
+
+ version('1.1', '5051310a8d2c93cccba63de40bcfaa78')
+ version('develop', git='https://github.com/ECP-copa/CoMD', branch='master')
+
+ variant('mpi', default=True, description='Build with MPI support')
+ variant('openmp', default=False, description='Build with OpenMP support')
+ variant('precision', default=True, description='Toggle Precesion Options')
+ variant('graphs', default=True, description='Enable graph visuals')
+
+ depends_on('mpi', when='+mpi')
+ depends_on('graphviz', when='+graphs')
+
+ conflicts('+openmp', when='+mpi')
+
+ def edit(self, spec, prefix):
+ with working_dir('src-mpi') or working_dir('src-openmp'):
+ shutil.copy('Makefile.vanilla', 'Makefile')
+
+ @property
+ def build_targets(self):
+ targets = []
+ cflags = ' -std=c99 '
+ optflags = ' -g -O5 '
+ clib = ' -lm '
+ comd_variant = 'CoMD'
+ cc = spack_cc
+
+ if '+openmp' in self.spec:
+ targets.append('--directory=src-openmp')
+ comd_variant += '-openmp'
+ cflags += ' -fopenmp '
+ if '+mpi' in self.spec:
+ comd_variant += '-mpi'
+ targets.append('CC = {0}'.format(self.spec['mpi'].mpicc))
+ else:
+ targets.append('CC = {0}'.format('spack_cc'))
+
+ else:
+ targets.append('--directory=src-mpi')
+ if '~mpi' in self.spec:
+ comd_variant += '-serial'
+ targets.append('CC = {0}'.format(cc))
+ else:
+ comd_variant += '-mpi'
+ targets.append('CC = {0}'.format(self.spec['mpi'].mpicc))
+ if '+mpi' in self.spec:
+ cflags += '-DDO_MPI'
+ targets.append(
+ 'INCLUDES = {0}'.format(self.spec['mpi'].prefix.include))
+
+ if '+precision' in self.spec:
+ cflags += ' -DDOUBLE '
+ else:
+ cflags += ' -DSINGLE '
+
+ targets.append('CoMD_VARIANT = {0}'.format(comd_variant))
+ targets.append('CFLAGS = {0}'.format(cflags))
+ targets.append('OPTFLAGS = {0}'.format(optflags))
+ targets.append('C_LIB = {0}'.format(clib))
+
+ return targets
+
+ def install(self, spec, prefix):
+ install_tree('bin', prefix.bin)
+ install_tree('examples', prefix.examples)
+ install_tree('pots', prefix.pots)
+ mkdirp(prefix.doc)
+ install('README.md', prefix.doc)
+ install('LICENSE.md', prefix.doc)