a8ccb8e116
- [x] add `concretize.lp`, `spack.yaml`, etc. to licensed files
- [x] update all licensed files to say 2013-2021 using
`spack license update-copyright-year`
- [x] appease mypy with some additions to package.py that needed
for oneapi.py
56 lines
1.7 KiB
Python
56 lines
1.7 KiB
Python
# 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 = "http://mantevo.org"
|
|
url = "http://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)
|