py-espresso: initial commit (#5724)

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+##############################################################################
+# Copyright (c) 2013-2017, 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
+##############################################################################
+
+from spack import *
+
+
+class PyEspresso(CMakePackage):
+    """ESPResSo is a highly versatile software package for performing and
+       analyzing scientific Molecular Dynamics many-particle simulations of
+       coarse-grained atomistic or bead-spring models as they are used in
+       soft matter research in physics, chemistry and molecular biology. It
+       can be used to simulate systems such as polymers, liquid crystals,
+       colloids, polyelectrolytes, ferrofluids and biological systems, for
+       example DNA and lipid membranes. It also has a DPD and lattice
+       Boltzmann solver for hydrodynamic interactions, and allows several
+       particle couplings to the LB fluid.
+    """
+    homepage = "http://espressomd.org/"
+    url      = "https://github.com/espressomd/espresso/tarball/v4.0"
+
+    version('develop', git='https://github.com/espressomd/espresso.git', branch='python')
+
+    depends_on("cmake@3.0:", type='build')
+    depends_on("mpi")
+    depends_on("boost+serialization+filesystem+system+python+mpi")
+    extends("python")
+    depends_on("python")
+    depends_on("py-cython@0.23:")
+    depends_on("py-numpy")
+    depends_on("fftw")