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# Copyright 2013-2024 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)
import os
from spack.package import *
class Modylas(AutotoolsPackage):
"""
The 'MOlecular DYnamics Software for LArge Systems' (MODYLAS) is
a general-purpose, molecular dynamics simulation program suited
to the simulation of very large physical, chemical,
and biological systems.
"""
homepage = "https://www.modylas.org"
url = "file://{0}/MODYLAS_1.0.4.tar.gz".format(os.getcwd())
manual_download = True
version("1.0.4", sha256="e0b5cccf8e363c1182eced37aa31b06b1c5b1526da7d449a6142424ac4ea6311")
variant("mpi", default=True, description="Enable MPI support")
# to define MPIPARA when +mpi
patch("makefile.patch")
# fix no width I in format
patch("gcc_format.patch", when="%gcc")
depends_on("autoconf", type="build")
depends_on("automake", type="build")
depends_on("mpi", when="+mpi")
build_directory = "source"
configure_directory = "source"
def setup_build_environment(self, env):
if self.spec.satisfies("+mpi"):
env.set("FC", self.spec["mpi"].mpifc, force=True)
fflags = ["-O3", self.compiler.openmp_flag]
if self.spec.satisfies("%gcc"):
fflags.append("-cpp")
elif self.spec.satisfies("%fj"):
fflags.append("-Cpp")
env.set("FCFLAGS", " ".join(fflags))
def configure_args(self):
return self.enable_or_disable("mpi")
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