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authorChristoph Junghans <christoph.junghans@gmail.com>2017-01-05 22:20:55 -0700
committerTodd Gamblin <tgamblin@llnl.gov>2017-01-05 21:20:55 -0800
commit8dc056130cb25990408464d55f1011175e27087e (patch)
tree5ae54cfafea96df9fb588b971f01fe23d3bc3585
parent8c650303ffdd02c4be273efbce1674706c0182cd (diff)
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espressopp: package for the ESPResSo++ software (#2602)
* espressopp: package for the ESPResSo++ software This commit adds a package for the ESPResSo++ simulation software. * Move Espressopp package to CMakePackage This commit moves Espressopp package to CMakePackage. Addresses some comments in the PR. * Remove run_tests and changed type of dependencies Addressed some comments from @adamjstewart. Removed global run_tests setting and removed type from many dependencies. Set type for py-mpi4py to 'nolink'. * Updated to last version and fix mpi4py dependency Added latest espressopp version and changed mpi4py (version) dependency for different espressopp versions. * Changed mpi4py version requirements for espressopp Changed py-mpi4py version requirements for espressopp@1.9.4 according to the package build requirements for that version.
-rw-r--r--var/spack/repos/builtin/packages/espressopp/package.py79
1 files changed, 79 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/espressopp/package.py b/var/spack/repos/builtin/packages/espressopp/package.py
new file mode 100644
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+++ b/var/spack/repos/builtin/packages/espressopp/package.py
@@ -0,0 +1,79 @@
+##############################################################################
+# 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 LICENSE file 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 Espressopp(CMakePackage):
+ """ESPResSo++ is an extensible, flexible, fast and parallel simulation
+ software for soft matter research. It is a highly versatile software
+ package for the scientific simulation and analysis of coarse-grained
+ atomistic or bead-spring models as they are used in soft matter research
+ """
+ homepage = "https://espressopp.github.io"
+ url = "https://github.com/espressopp/espressopp/tarball/v1.9.4.1"
+
+ version('develop', git='https://github.com/espressopp/espressopp.git', branch='master')
+ version('1.9.4.1', '0da74a6d4e1bfa6a2a24fca354245a4f')
+ version('1.9.4', 'f2a27993a83547ad014335006eea74ea')
+
+ variant('debug', default=False, description='Build debug version')
+ variant('ug', default=False, description='Build user guide')
+ variant('pdf', default=False, description='Build user guide in pdf format')
+ variant('dg', default=False, description='Build developer guide')
+
+ depends_on("cmake@2.8:", type='build')
+ depends_on("mpi")
+ depends_on("boost+serialization+filesystem+system+python+mpi", when='@1.9.4:')
+ extends("python")
+ depends_on("python@2:2.7.13")
+ depends_on("py-mpi4py@2.0.0:", when='@1.9.4', type='nolink')
+ depends_on("py-mpi4py@1.3.1:", when='@1.9.4.1:', type='nolink')
+ depends_on("fftw")
+ depends_on("py-sphinx", when="+ug", type='build')
+ depends_on("py-sphinx", when="+pdf", type='build')
+ depends_on("texlive", when="+pdf", type='build')
+ depends_on("doxygen", when="+dg", type='build')
+
+ def cmake_args(self):
+ spec = self.spec
+ options = []
+ options.extend(['-DEXTERNAL_MPI4PY=ON', '-DEXTERNAL_BOOST=ON'])
+ if '+debug' in spec:
+ options.extend(['-DCMAKE_BUILD_TYPE:STRING=Debug'])
+ else:
+ options.extend(['-DCMAKE_BUILD_TYPE:STRING=Release'])
+
+ return options
+
+ def build(self, spec, prefix):
+ with working_dir(self.build_directory()):
+ make()
+ if '+ug' in spec:
+ make("ug", parallel=False)
+ if '+pdf' in spec:
+ make("ug-pdf", parallel=False)
+ if '+dg' in spec:
+ make("doc", parallel=False)