61 lines
2.2 KiB
Python
61 lines
2.2 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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import sys
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from spack.package import *
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class AutodockVina(MakefilePackage):
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"""AutoDock Vina is an open-source program for doing molecular docking"""
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homepage = "http://vina.scripps.edu/"
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url = "https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.2.3.tar.gz"
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version("1.2.3", sha256="22f85b2e770b6acc363429153b9551f56e0a0d88d25f747a40d2f55a263608e0")
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version("1.2.2", sha256="b9c28df478f90d64dbbb5f4a53972bddffffb017b7bb58581a1a0034fff1b400")
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version("1.2.1", sha256="2d8d9871a5a95265c03c621c0584d9f06b202303116e6c87e23c935f7b694f74")
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version("1.2.0", sha256="9c9a85766b4d124d7c1d92e767aa8b4580c6175836b8aa2c28f88a9c40a5b90e")
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version(
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"1.1.2",
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sha256="65422b2240c75d40417872a48e98043e7a7c435300dc8490af0c1f752f1ca4a2",
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url="https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.1.2-boost-new.tar.gz",
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)
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depends_on(
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"boost@1.50.0:1.75.0 +filesystem +program_options +serialization +system +thread",
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when="@1.1.2",
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)
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depends_on(
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"boost@1.54.0: +filesystem +program_options +serialization +system +thread", when="@1.2.0:"
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)
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@property
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def build_directory(self):
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if sys.platform == "darwin":
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return join_path("build", "mac", "release")
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else:
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return join_path("build", "linux", "release")
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def edit(self, spec, prefix):
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with working_dir(self.build_directory):
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makefile = FileFilter("Makefile")
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makefile.filter(
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"BOOST_INCLUDE = .*", "BOOST_INCLUDE = %s" % self.spec["boost"].prefix.include
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)
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makefile.filter("C_PLATFORM=.*", "C_PLATFORM=-pthread")
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makefile.filter("GPP=.*", "GPP=%s" % spack_cxx)
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def build(self, spec, prefix):
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with working_dir(self.build_directory):
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make()
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def install(self, spec, prefix):
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with working_dir(self.build_directory):
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mkdirp(prefix.bin)
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install("vina", prefix.bin)
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install("vina_split", prefix.bin)
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