d35c24a3ed
* Add packages for scine modules - lbfgspp (dependency for scine-utilities) - scine-core - scine-utilities and py-scine-utilities (virtual) - scine-readuct and py-scine-readuct (virtual) - scine-sparrow and py-scine-sparrow (virtual) - scine-database and py-scine-database (virtual) - scine-molassembler and py-scine-molassembler (virtual) - scine-xtb and py-scine-xtb (virtual) - py-scine-chemoton - py-scine-puffin * Fix line-length for flake8 * Remove virtual dependencies * Update detection of boost, minor fixes in packages / dependencies * Correctly declare build-only dependencies, add git versions * Add sparrow dummy packages, fix dependencies * Rename latest version from develop to master * Restore original sparrow package * Also rename latest version for chemoton and puffin
28 lines
1.1 KiB
Python
28 lines
1.1 KiB
Python
# Copyright 2013-2022 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.package import *
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class PyScineChemoton(PythonPackage):
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"""Software driving the automated exploration of chemical reaction networks"""
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homepage = "https://scine.ethz.ch/download/chemoton"
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pypi = "scine_chemoton/scine_chemoton-2.2.0.tar.gz"
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git = "https://github.com/qcscine/puffin.git"
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version("master", branch="master")
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version("2.2.0", "cda4f9de1e1c00ecc5e0b2d9c17a5edb56b468d454022e3f4045ec116ba2ec45")
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depends_on("python@3.6:", type=("build", "run"))
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depends_on("py-networkx", type=("build", "run"))
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depends_on("py-numpy", type=("build", "run"))
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depends_on("py-scipy", type=("build", "run"))
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depends_on("py-setproctitle", type=("build", "run"))
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depends_on("py-setuptools", type="build")
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depends_on("scine-database+python", type=("build", "run"))
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depends_on("scine-molassembler+python", type=("build", "run"))
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depends_on("scine-utilities+python", type=("build", "run"))
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