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authorhomerdin <homerdin@gmail.com>2017-07-18 13:42:57 -0500
committerAdam J. Stewart <ajstewart426@gmail.com>2017-07-18 13:42:57 -0500
commit68a8f63569a295a26c9ebc3ddda9a4f1f183e78f (patch)
treef748a0a02378906da4c6c258ace400deefed4a55
parente291f59ea3c1623a9e671fa7e10c78f5161eec70 (diff)
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Package/minimd (#4788)
* New Package: miniMD * Minor Changes * Corrected Dependency * Renamed Executable * Change to use build directory directly
-rw-r--r--var/spack/repos/builtin/packages/minimd/package.py74
1 files changed, 74 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/minimd/package.py b/var/spack/repos/builtin/packages/minimd/package.py
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+++ b/var/spack/repos/builtin/packages/minimd/package.py
@@ -0,0 +1,74 @@
+##############################################################################
+# 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)