Added initial Spackage for examinimd (#7350)

2018-02-27 11:42:35 -07:00 · 2018-02-27 11:42:35 -07:00 · 5689fd304c
commit 5689fd304c
parent 2244e43e2b
1 changed files with 85 additions and 0 deletions
--- a/var/spack/repos/builtin/packages/examinimd/package.py
+++ b/var/spack/repos/builtin/packages/examinimd/package.py
@ -0,0 +1,85 @@
+##############################################################################
+# Copyright (c) 2018, Los Alamos National Security, LLC
+# Produced at the Los Alamos 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/spack/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
+##############################################################################
+
+from spack import *
+
+
+class Examinimd(MakefilePackage):
+    """ExaMiniMD is a proxy application and research vehicle for particle codes,
+    in particular Molecular Dynamics (MD). Compared to previous MD proxy apps
+    (MiniMD, COMD), its design is significantly more modular in order to allow
+    independent investigation of different aspects. To achieve that the main
+    components such as force calculation, communication, neighbor list
+    construction and binning are derived classes whose main functionality is
+    accessed via virtual functions. This allows a developer to write a new
+    derived class and drop it into the code without touching much of the
+    rest of the application."""
+
+    tags = ['proxy-app', 'ecp-proxy-app']
+
+    homepage = "https://github.com/ECP-copa/ExaMiniMD"
+    url      = "https://github.com/ECP-copa/ExaMiniMD/archive/master.zip"
+
+    version('develop', git='https://github.com/ECP-copa/ExaMiniMD', branch='master')
+    # TODO: Add proper tagged release when available
+
+    variant('mpi', default=True, description='Build with MPI support')
+    variant('openmp', default=False, description='Build with OpenMP support')
+    variant('pthreads', default=False, description='Build with POSIX Threads support')
+    # TODO: Set up cuda variant when test machine available
+
+    conflicts('+openmp', when='+pthreads')
+
+    depends_on('kokkos')
+    depends_on('mpi', when='+mpi')
+
+    @property
+    def build_targets(self):
+        targets = []
+        # Append Kokkos
+        targets.append('KOKKOS_PATH={0}'.format(self.spec['kokkos'].prefix))
+        # Set kokkos device
+        if 'openmp' in self.spec:
+            targets.append('KOKKOS_DEVICES=OpenMP')
+        elif 'pthreads' in self.spec:
+            targets.append('KOKKOS_DEVICES=Pthread')
+        else:
+            targets.append('KOKKOS_DEVICES=Serial')
+        # Set MPI as needed
+        if '+mpi' in self.spec:
+            targets.append('MPI=1')
+            targets.append('CXX = {0}'.format(self.spec['mpi'].mpicxx))
+        else:
+            targets.append('MPI=0')
+            targets.append('CXX = {0}'.format('spack_cxx'))
+        return targets
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+        install('src/ExaMiniMD', prefix.bin)
+        install_tree('input', prefix.input)
+        mkdirp(prefix.doc)
+        install('README.md', prefix.doc)
+        install('LICENSE.md', prefix.doc)