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Diffstat (limited to 'var/spack/repos/builtin/packages/comd/package.py')
-rw-r--r-- | var/spack/repos/builtin/packages/comd/package.py | 112 |
1 files changed, 112 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/comd/package.py b/var/spack/repos/builtin/packages/comd/package.py new file mode 100644 index 0000000000..ad7689beee --- /dev/null +++ b/var/spack/repos/builtin/packages/comd/package.py @@ -0,0 +1,112 @@ +############################################################################## +# 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) |