37 lines
1.6 KiB
Python
37 lines
1.6 KiB
Python
# Copyright 2013-2023 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 PyRobocrys(PythonPackage):
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"""Robocrystallographer is a tool to generate text descriptions of crystal
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structures. Similar to how a real-life crystallographer would analyse a
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structure, robocrystallographer looks at the symmetry, local environment, and
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extended connectivity when generating a description. The package includes
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utilities for identifying molecule names, component orientations, heterostructure
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information, and more."""
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homepage = "https://github.com/hackingmaterials/robocrystallographer"
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pypi = "robocrys/robocrys-0.2.7.tar.gz"
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maintainers("meyersbs")
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version("0.2.7", sha256="c8155bbc13efbf66ce0a834ebd0eaba9102f2c405a9cbaac071aa230d81ee5f6")
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depends_on("py-setuptools", type="build")
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depends_on("python@3.7:", type=("build", "run"))
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depends_on("py-spglib", 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-inflect", type=("build", "run"))
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depends_on("py-networkx", type=("build", "run"))
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depends_on("py-matminer", type=("build", "run"))
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depends_on("py-monty", type=("build", "run"))
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depends_on("py-pubchempy", type=("build", "run"))
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depends_on("py-pybtex", type=("build", "run"))
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depends_on("py-ruamel-yaml", type=("build", "run"))
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depends_on("py-pymatgen@2020.10.20:", type=("build", "run"))
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