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# Copyright 2013-2021 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
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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