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# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
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']
homepage = "http://www.exmatex.org/comd.html"
url = "https://github.com/ECP-copa/CoMD/archive/v1.1.tar.gz"
git = "https://github.com/ECP-copa/CoMD.git"
version('develop', branch='master')
version('1.1', sha256='4e85f86f043681a1ef72940fc24a4c71356a36afa45446f7cfe776abad6aa252')
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=False, 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'):
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)
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