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espressopp: package for the ESPResSo++ software (#2602)

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* 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.
This commit is contained in:
Christoph Junghans 2017-01-05 22:20:55 -07:00 committed by Todd Gamblin
parent 8c650303ff
commit 8dc056130c
1 changed files with 79 additions and 0 deletions
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var/spack/repos/builtin/packages/espressopp/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 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)