41 lines
1.8 KiB
Python
41 lines
1.8 KiB
Python
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class PyEspresso(CMakePackage):
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"""ESPResSo is a highly versatile software package for performing and
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analyzing scientific Molecular Dynamics many-particle simulations of
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coarse-grained atomistic or bead-spring models as they are used in
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soft matter research in physics, chemistry and molecular biology. It
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can be used to simulate systems such as polymers, liquid crystals,
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colloids, polyelectrolytes, ferrofluids and biological systems, for
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example DNA and lipid membranes. It also has a DPD and lattice
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Boltzmann solver for hydrodynamic interactions, and allows several
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particle couplings to the LB fluid.
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"""
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homepage = "http://espressomd.org/"
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git = "https://github.com/espressomd/espresso.git"
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url = "https://github.com/espressomd/espresso/releases/download/4.0.0/espresso-4.0.0.tar.gz"
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version('develop', branch='python')
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version('4.0.2', sha256='89878ab44a58e90b69d56368e961b8ca13d9307f8d4b282967a1f3071a62c740')
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version('4.0.1', sha256='17b7268eeba652a77f861bc534cdd05d206e7641d203a9dd5029b44bd422304b')
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version('4.0.0', sha256='8e128847447eebd843de24be9b4ad14aa19c028ae48879a5a4535a9683836e6b')
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# espressomd/espresso#2244 merge upstream
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patch('2244.patch', when="@4.0.0")
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depends_on("cmake@3.0:", type='build')
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depends_on("mpi")
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depends_on("boost+serialization+filesystem+system+python+mpi")
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extends("python")
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depends_on("py-cython@0.23:", type="build")
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depends_on("py-numpy", type=("build", "run"))
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depends_on("fftw")
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depends_on("hdf5+hl+mpi")
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