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Package/minimd (#4788)

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* New Package: miniMD

* Minor Changes

* Corrected Dependency

* Renamed Executable

* Change to use build directory directly
This commit is contained in:
homerdin 2017-07-18 13:42:57 -05:00 committed by Adam J. Stewart
parent e291f59ea3
commit 68a8f63569
1 changed files with 74 additions and 0 deletions
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var/spack/repos/builtin/packages/minimd/package.py Normal file
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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
import glob
import tarfile
from spack import *
class Minimd(MakefilePackage):
"""Proxy Application. A simple proxy for the force computations
in a typical molecular dynamics applications.
"""
homepage = "http://mantevo.org"
url = "http://mantevo.org/downloads/releaseTarballs/miniapps/MiniMD/miniMD_1.2.tgz"
version('1.2', '893ef1ca5062e32b43a8d11bcfe1a056')
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()
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)
for f in glob.glob('miniMD_ref/in.*'):
install(f, prefix.doc)