path: root/var/spack/repos/builtin/packages/lammps/package.py

##############################################################################
# Copyright (c) 2013-2018, 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/spack/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. This package uses patch releases, not
    stable release.
    See https://github.com/spack/spack/pull/5342 for a detailed
    discussion.
    """
    homepage = "http://lammps.sandia.gov/"
    url      = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
    git      = "https://github.com/lammps/lammps.git"

    tags = ['ecp', 'ecp-apps']

    version('develop', branch='master')
    version('20180822', sha256='9f8942ca3f8e81377ae88ccfd075da4e27d0dd677526085e1a807777c8324074')
    version('20180629', '6d5941863ee25ad2227ff3b7577d5e7c')
    version('20180316', '25bad35679583e0dd8cb8753665bb84b')
    version('20180222', '4d0513e3183bd57721814d217fdaf957')
    version('20170922', '4306071f919ec7e759bda195c26cfd9a')
    version('20170901', '767e7f07289663f033474dfe974974e7')

    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 = ['asphere', 'body', 'class2', 'colloid', 'compress',
                          'coreshell', 'dipole', 'granular', 'kspace', 'latte',
                          'manybody', 'mc', 'meam', 'misc', 'molecule',
                          'mpiio', 'peri', 'poems', 'python', 'qeq', 'reax',
                          'replica', 'rigid', 'shock', 'snap', 'srd',
                          'user-atc', 'user-h5md', 'user-lb', 'user-misc',
                          'user-netcdf', 'user-omp', 'voronoi']

    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('mpi', when='+mpiio')
    depends_on('fftw', when='+kspace')
    depends_on('voropp', when='+voronoi')
    depends_on('netcdf+mpi', when='+user-netcdf')
    depends_on('blas', when='+user-atc')
    depends_on('lapack', when='+user-atc')
    depends_on('latte@1.0.1', when='@:20180222+latte')
    depends_on('latte@1.1.1:', when='@20180316:20180628+latte')
    depends_on('latte@1.2.1:', when='@20180629:+latte')
    depends_on('blas', when='+latte')
    depends_on('lapack', when='+latte')
    depends_on('python', when='+python')
    depends_on('mpi', when='+user-lb')
    depends_on('mpi', when='+user-h5md')
    depends_on('hdf5', when='+user-h5md')

    conflicts('+body', when='+poems@:20180628')
    conflicts('+latte', when='@:20170921')
    conflicts('+python', when='~lib')
    conflicts('+qeq', when='~manybody')
    conflicts('+user-atc', when='~manybody')
    conflicts('+user-misc', when='~manybody')
    conflicts('+user-phonon', when='~kspace')
    conflicts('+user-misc', when='~manybody')

    patch("lib.patch", when="@20170901")
    patch("660.patch", when="@20170922")

    root_cmakelists_dir = 'cmake'

    def cmake_args(self):
        spec = self.spec

        mpi_prefix = 'ENABLE'
        pkg_prefix = 'ENABLE'
        if spec.satisfies('@20180629:'):
            mpi_prefix = 'BUILD'
            pkg_prefix = 'PKG'

        args = [
            '-DBUILD_SHARED_LIBS={0}'.format(
                'ON' if '+lib' in spec else 'OFF'),
            '-D{0}_MPI={1}'.format(
                mpi_prefix,
                'ON' if '+mpi' in spec else 'OFF')
        ]

        if spec.satisfies('@20180629:+lib'):
            args.append('-DBUILD_LIB=ON')

        for pkg in self.supported_packages:
            opt = '-D{0}_{1}'.format(pkg_prefix, pkg.upper())
            if '+{0}'.format(pkg) in spec:
                args.append('{0}=ON'.format(opt))
            else:
                args.append('{0}=OFF'.format(opt))
        if '+kspace' in spec:
            args.append('-DFFT=FFTW3')

        return args