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##############################################################################
# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
#
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
import datetime as dt
class Lammps(CMakePackage):
"""LAMMPS stands for Large-scale Atomic/Molecular Massively
Parallel Simulator."""
homepage = "http://lammps.sandia.gov/"
url = "https://github.com/lammps/lammps/archive/stable_01Sep2017.tar.gz"
version('20170901', 'c498680052f80c6ddb880052ad369af0')
def url_for_version(self, version):
vdate = dt.datetime.strptime(str(version), "%Y%m%d")
return "https://github.com/lammps/lammps/archive/patch_{0}.tar.gz".format(
vdate.strftime("%d%b%Y").lstrip('0'))
supported_packages = ['voronoi', 'rigid', 'user-nc-dump', 'kspace',
'user-atc', 'meam', 'manybody']
for pkg in supported_packages:
variant(pkg, default=False,
description='Activate the {0} package'.format(pkg))
variant('lib', default=True,
description='Build the liblammps in addition to the executable')
variant('mpi', default=True,
description='Build with mpi')
depends_on('mpi', when='+mpi')
depends_on('fftw', when='+ksapce')
depends_on('voropp', when='+voronoi')
depends_on('netcdf+mpi', when='+user-nc-dump')
depends_on('blas', when='+user-atc')
depends_on('lapack', when='+user-atc')
patch("lib.patch", when="@20170901")
root_cmakelists_dir = 'cmake'
def cmake_args(self):
spec = self.spec
return [
'-DBUILD_SHARED_LIBS={0}'.format(
'ON' if '+lib' in spec else 'OFF'),
'-DENABLE_MPI={0}'.format(
'ON' if '+mpi' in spec else 'OFF'),
'-DENABLE_RIGID={0}'.format(
'ON' if '+rigid' in spec else 'OFF'),
'-DENABLE_MEAM={0}'.format(
'ON' if '+meam' in spec else 'OFF'),
'-DENABLE_KSAPCE={0}'.format(
'ON' if '+kspace' in spec else 'OFF'),
'-DFFT=FFTW3', # doesn't do harm withiout KSPACE
'-DENABLE_MANYBODY={0}'.format(
'ON' if '+manybody' in spec else 'OFF'),
'-DENABLE_USER-NETCDF={0}'.format(
'ON' if '+user-nc-dump' in spec else 'OFF'),
'-DENABLE_VORONOI={0}'.format(
'ON' if '+voronoi' in spec else 'OFF'),
'-DENABLE_USER-ATC={0}'.format(
'ON' if '+user-atc' in spec else 'OFF'),
]
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