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# Copyright 2013-2021 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 import *
import os
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', '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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