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# Copyright 2013-2024 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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