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.

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
index 0000000000..ddc98f07c5
--- /dev/null
+++ 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)