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# Copyright 2013-2019 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 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('20190807', sha256='895d71914057e070fdf0ae5ccf9d6552b932355056690bdb8e86d96549218cc0')
version('20190605', sha256='c7b35090aef7b114d2b47a7298c1e8237dd811da87995c997bf7639cca743152')
version('20181212', sha256='ccc5d2c21c4b62ce4afe7b3a0fe2f37b83e5a5e43819b7c2e2e255cce2ce0f24')
version('20181207', sha256='d92104d008a7f1d0b6071011decc5c6dc8b936a3418b20bd34b055371302557f')
version('20181127', sha256='c076b633eda5506f895de4c73103df8b995d9fec01be82c67c7608efcc345179')
version('20181115', sha256='3bc9c166e465cac625c4a8e4060e597003f4619dadd57d3bc8d25bcd930f286e')
version('20181109', sha256='dd30fe492fa147fb6f39bfcc79d8c786b9689f7fbe86d56de58cace53b6198c9')
version('20181024', sha256='a171dff5aff7aaa2c9606ab2abc9260f2b685a5c7f6d650e7f2b59cf4aa149d6')
version('20181010', sha256='bda762ee2d2dcefe0b4e36fb689c6b9f7ede49324444ccde6c59cba727b4b02d')
version('20180918', sha256='02f143d518d8647b77137adc527faa9725c7afbc538d670253169e2a9b3fa0e6')
version('20180905', sha256='ee0df649e33a9bf4fe62e062452978731548a56b7487e8e1ce9403676217958d')
version('20180831', sha256='6c604b3ebd0cef1a5b18730d2c2eb1e659b2db65c5b1ae6240b8a0b150e4dff3')
version('20180822', sha256='9f8942ca3f8e81377ae88ccfd075da4e27d0dd677526085e1a807777c8324074')
version('20180629', sha256='1acf7d9b37b99f17563cd4c8bb00ec57bb2e29eb77c0603fd6871898de74763b')
version('20180316', sha256='a81f88c93e417ecb87cd5f5464c9a2570384a48ff13764051c5e846c3d1258c1')
version('20180222', sha256='374254d5131b7118b9ab0f0e27d20c3d13d96b03ed2b5224057f0c1065828694')
version('20170922', sha256='f0bf6eb530d528f4d261d0a261e5616cbb6e990156808b721e73234e463849d3')
version('20170901', sha256='5d88d4e92f4e0bb57c8ab30e0d20de556830af820223778b9967bec2184efd46')
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')
variant('jpeg', default=True,
description='Build with jpeg support')
variant('png', default=True,
description='Build with png support')
variant('ffmpeg', default=True,
description='Build with ffmpeg support')
variant('openmp', default=True, description='Build with OpenMP')
variant('exceptions', default=False,
description='Build with lammps exceptions')
depends_on('mpi', when='+mpi')
depends_on('mpi', when='+mpiio')
depends_on('fftw', when='+kspace')
depends_on('voropp+pic', 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')
depends_on('jpeg', when='+jpeg')
depends_on('libpng', when='+png')
depends_on('ffmpeg', when='+ffmpeg')
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')
conflicts('%gcc@9:', when='+openmp')
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'),
'-DLAMMPS_EXCEPTIONS={0}'.format(
'ON' if '+exceptions' in spec else 'OFF'),
'-D{0}_MPI={1}'.format(
mpi_prefix,
'ON' if '+mpi' in spec else 'OFF'),
'-DBUILD_OMP={0}'.format(
'ON' if '+openmp' in spec else 'OFF'),
]
if spec.satisfies('@20180629:+lib'):
args.append('-DBUILD_LIB=ON')
args.append('-DWITH_JPEG={0}'.format(
'ON' if '+jpeg' in spec else 'OFF'))
args.append('-DWITH_PNG={0}'.format(
'ON' if '+png' in spec else 'OFF'))
args.append('-DWITH_FFMPEG={0}'.format(
'ON' if '+ffmpeg' in spec else 'OFF'))
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
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