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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
from spack.pkg.builtin.boost import Boost
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 = "https://espressomd.org/"
git = "https://github.com/espressomd/espresso.git"
url = "https://github.com/espressomd/espresso/releases/download/4.0.0/espresso-4.0.0.tar.gz"
license("GPL-3.0-only")
version("develop", branch="python")
version("4.0.2", sha256="89878ab44a58e90b69d56368e961b8ca13d9307f8d4b282967a1f3071a62c740")
version("4.0.1", sha256="17b7268eeba652a77f861bc534cdd05d206e7641d203a9dd5029b44bd422304b")
version("4.0.0", sha256="8e128847447eebd843de24be9b4ad14aa19c028ae48879a5a4535a9683836e6b")
# espressomd/espresso#2244 merge upstream
patch("2244.patch", when="@4.0.0")
depends_on("cmake@3.0:", type="build")
depends_on("mpi")
depends_on("boost+serialization+filesystem+system+python+mpi")
# TODO: replace this with an explicit list of components of Boost,
# for instance depends_on('boost +filesystem')
# See https://github.com/spack/spack/pull/22303 for reference
depends_on(Boost.with_default_variants)
extends("python")
depends_on("py-cython@0.23:", type="build")
depends_on("py-numpy", type=("build", "run"))
depends_on("fftw")
depends_on("hdf5+hl+mpi")
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