##############################################################################
# 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)
