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# Copyright 2013-2023 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 PyPdbfixer(PythonPackage):
"""PDBFixer is an easy to use application for fixing problems in
Protein Data Bank files in preparation for simulating them."""
homepage = "https://github.com/openmm/pdbfixer"
url = "https://github.com/openmm/pdbfixer/archive/refs/tags/v1.8.1.tar.gz"
version("1.8.1", sha256="d50551abfe9dbaefc066f4d9d400cdebe57f1fefd9de9d01e12beb87efd99595")
version("1.7", sha256="a0bef3c52a7bbe69a6aea5333f51f3e7d158339be5829aed19b0344bd66d4eea")
depends_on("py-setuptools", type="build")
depends_on("openmm@7.1:7.5", type=("build", "run"), when="@1.7")
depends_on("openmm@7.6:", type=("build", "run"), when="@1.8:")
depends_on("py-numpy", type=("build", "run"))
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