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# Copyright 2013-2023 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)
import tarfile
from spack.package import *
class Minimd(MakefilePackage):
"""Proxy Application. A simple proxy for the force computations
in a typical molecular dynamics applications.
"""
homepage = "https://mantevo.org"
url = "https://downloads.mantevo.org/releaseTarballs/miniapps/MiniMD/miniMD_1.2.tgz"
tags = ["proxy-app"]
version("1.2", sha256="2874d35b12a15f9e92137e6f2060c1150cff75f8a7b88b255daf130087e5901e")
depends_on("mpi")
build_directory = "miniMD_ref"
@property
def build_targets(self):
targets = [
"LINK={0}".format(self.spec["mpi"].mpicxx),
"CC={0}".format(self.spec["mpi"].mpicxx),
"CCFLAGS={0} -DMPICH_IGNORE_CXX_SEEK -DNOCHUNK".format(self.compiler.openmp_flag),
"EXE=miniMD_mpi",
"openmpi",
]
return targets
def edit(self, spec, prefix):
inner_tar = tarfile.open(name="miniMD_{0}_ref.tgz".format(self.version.up_to(2)))
inner_tar.extractall()
if spec.target.family == "aarch64":
makefile = FileFilter("miniMD_ref/Makefile.openmpi")
makefile.filter("-mavx", "")
def install(self, spec, prefix):
# Manual Installation
mkdirp(prefix.bin)
mkdirp(prefix.doc)
install("miniMD_ref/miniMD_mpi", prefix.bin)
install("miniMD_ref/in.lj.miniMD", prefix.bin)
install("miniMD_ref/README", prefix.doc)
install("miniMD_ref/in.*", prefix.doc)
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