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# Copyright 2013-2022 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 *
class PyScineChemoton(PythonPackage):
"""Software driving the automated exploration of chemical reaction networks"""
homepage = "https://scine.ethz.ch/download/chemoton"
pypi = "scine_chemoton/scine_chemoton-2.2.0.tar.gz"
git = "https://github.com/qcscine/puffin.git"
license("BSD-3-Clause")
version("master", branch="master")
version("2.2.0", sha256="cda4f9de1e1c00ecc5e0b2d9c17a5edb56b468d454022e3f4045ec116ba2ec45")
depends_on("python@3.6:", type=("build", "run"))
depends_on("py-networkx", type=("build", "run"))
depends_on("py-numpy", type=("build", "run"))
depends_on("py-scipy", type=("build", "run"))
depends_on("py-setproctitle", type=("build", "run"))
depends_on("py-setuptools", type="build")
depends_on("scine-database+python", type=("build", "run"))
depends_on("scine-molassembler+python", type=("build", "run"))
depends_on("scine-utilities+python", type=("build", "run"))
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