51 lines
1.6 KiB
Python
51 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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import os
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from spack.package import *
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class Modylas(AutotoolsPackage):
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"""
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The 'MOlecular DYnamics Software for LArge Systems' (MODYLAS) is
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a general-purpose, molecular dynamics simulation program suited
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to the simulation of very large physical, chemical,
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and biological systems.
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"""
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homepage = "https://www.modylas.org"
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url = "file://{0}/MODYLAS_1.0.4.tar.gz".format(os.getcwd())
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manual_download = True
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version("1.0.4", "e0b5cccf8e363c1182eced37aa31b06b1c5b1526da7d449a6142424ac4ea6311")
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variant("mpi", default=True, description="Enable MPI support")
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# to define MPIPARA when +mpi
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patch("makefile.patch")
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# fix no width I in format
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patch("gcc_format.patch", when="%gcc")
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depends_on("autoconf", type="build")
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depends_on("automake", type="build")
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depends_on("mpi", when="+mpi")
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build_directory = "source"
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configure_directory = "source"
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def setup_build_environment(self, env):
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if self.spec.satisfies("+mpi"):
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env.set("FC", self.spec["mpi"].mpifc, force=True)
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fflags = ["-O3", self.compiler.openmp_flag]
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if self.spec.satisfies("%gcc"):
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fflags.append("-cpp")
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elif self.spec.satisfies("%fj"):
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fflags.append("-Cpp")
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env.set("FCFLAGS", " ".join(fflags))
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def configure_args(self):
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return self.enable_or_disable("mpi")
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