67 lines
2.4 KiB
Python
67 lines
2.4 KiB
Python
# Copyright 2013-2024 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 os
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from spack.package import *
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class Dock(Package):
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"""DOCK is a molecular docking program used in drug discovery.
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This program, given a protein binding site and a small molecule, tries
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to predict the correct binding mode of the small molecule in the binding
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site, and the associated binding energy."""
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homepage = "http://dock.compbio.ucsf.edu/DOCK_6/index.htm"
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url = "file://{0}/dock.6.9_source.tar.gz".format(os.getcwd())
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maintainers("snehring")
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manual_download = True
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version("6.9", sha256="c2caef9b4bb47bb0cb437f6dc21f4c605fd3d0d9cc817fa13748c050dc87a5a8")
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variant("mpi", default=True, description="Enable mpi")
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depends_on("bison", type="build")
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depends_on("flex", type="build")
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depends_on("mpi", when="+mpi")
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def setup_build_environment(self, env):
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if "+mpi" in self.spec:
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env.set("MPICH_HOME", self.spec["mpi"].prefix)
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def install(self, spec, prefix):
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compiler_targets = {"gcc": "gnu", "intel": "intel", "pgi": "pgi", "sgi": "sgi"}
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if self.compiler.name not in compiler_targets:
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template = "Unsupported compiler {0}! Supported compilers: {1}"
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err = template.format(self.compiler.name, ", ".join(list(compiler_targets.keys())))
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raise InstallError(err)
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if self.compiler.name == "pgi" and "+mpi" in spec:
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raise InstallError("Parallel output is not supported with pgi.")
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with working_dir("install"):
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sh_args = ["./configure", compiler_targets[self.compiler.name]]
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config_source = compiler_targets[self.compiler.name]
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if "+mpi" in spec:
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sh_args.append("parallel")
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config_source = config_source + ".parallel"
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if self.spec.satisfies("@6.9%gcc@10:"):
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# Versions of gcc before 10 treat mismatched arguments as a warning
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# 10+ makes it an error. This makes it a warning again
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filter_file(
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r"(-fno-second-underscore)", r"\1 -fallow-argument-mismatch", config_source
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)
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which("sh")(*sh_args)
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which("make")("YACC=bison -o y.tab.c")
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mkdirp(prefix.bin)
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install_tree("bin", prefix.bin)
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