e11211eec6
* new package: alphafold and related dependencies, depends on #27138 * [@spackbot] updating style on behalf of aweits * fix Co-authored-by: aweits <aweits@users.noreply.github.com>
24 lines
953 B
Python
24 lines
953 B
Python
# Copyright 2013-2021 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 PyPdbfixer(PythonPackage):
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"""PDBFixer is an easy to use application for fixing problems in
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Protein Data Bank files in preparation for simulating them."""
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homepage = "https://github.com/openmm/pdbfixer"
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url = "https://github.com/openmm/pdbfixer/archive/refs/tags/v1.8.1.tar.gz"
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version("1.8.1", sha256="d50551abfe9dbaefc066f4d9d400cdebe57f1fefd9de9d01e12beb87efd99595")
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version("1.7", sha256="a0bef3c52a7bbe69a6aea5333f51f3e7d158339be5829aed19b0344bd66d4eea")
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depends_on("py-setuptools", type="build")
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depends_on("openmm@7.1:7.5", type=("build", "run"), when="1.7")
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depends_on("openmm@7.6:", type=("build", "run"), when="@1.8:")
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depends_on("py-numpy", type=("build", "run"))
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