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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)
import datetime as dt
from spack import *
class Lammps(CMakePackage, CudaPackage):
"""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('master', branch='master')
version('20210310', sha256='25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474')
version('20201029', sha256='759705e16c1fedd6aa6e07d028cc0c78d73c76b76736668420946a74050c3726')
version('20200721', sha256='845bfeddb7b667799a1a5dbc166b397d714c3d2720316604a979d3465b4190a9')
version('20200630', sha256='413cbfabcc1541a339c7a4ab5693fbeb768f46bb1250640ba94686c6e90922fc')
version('20200505', sha256='c49d77fd602d28ebd8cf10f7359b9fc4d14668c72039028ed7792453d416de73')
version('20200303', sha256='9aa56dfb8673a06e6c88588505ec1dfc01dd94f9d60e719ed0c605e48cc06c58')
version('20200227', sha256='1aabcf38bc72285797c710b648e906151a912c36b634a9c88ac383aacf85516e')
version('20200218', sha256='73bcf146660804ced954f6a0a8dce937482677778d46018ca5a688127bf97211')
version('20200204', sha256='3bf3de546ede34ffcd89f1fca5fd66aa78c662e7c8a76e30ce593e44a00d23ce')
version('20200124', sha256='443829560d760690e1ae21ad54922f56f34f640a81e817f5cc65d2a4af3a6a5d')
version('20200109', sha256='f2fd24f6c10837801f490913d73f672ec7c6becda08465d7e834a2bfbe3d7cd6')
version('20191120', sha256='fd146bf517a6c2fb8a69ecb3749dc352eef94414739cd7855c668c690af85d27')
version('20191030', sha256='5279567f731386ffdb87800b448903a63de2591064e13b4d5216acae25b7e541')
version('20190919', sha256='0f693203afe86bc70c084c55f29330bdeea3e3ad6791f81c727f7a34a7f6caf3')
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',
'kokkos', 'latte', 'manybody', 'mc', 'meam', 'misc',
'mliap', 'molecule', 'mpiio', 'opt', 'peri', 'poems',
'python', 'qeq', 'replica', 'rigid', 'shock', 'snap',
'spin', 'srd', 'user-atc', 'user-adios',
'user-awpmd', 'user-bocs', 'user-cgsdk',
'user-colvars', 'user-diffraction', 'user-dpd',
'user-drude', 'user-eff', 'user-fep', 'user-h5md',
'user-lb', 'user-manifold', 'user-meamc',
'user-mesodpd', 'user-mesont', 'user-mgpt',
'user-misc', 'user-mofff', 'user-netcdf', 'user-omp',
'user-phonon', 'user-plumed', 'user-ptm', 'user-qtb',
'user-reaction', 'user-reaxc', 'user-sdpd',
'user-smd', 'user-smtbq', 'user-sph', 'user-tally',
'user-uef', 'user-yaff', '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('kim', default=True,
description='Build with KIM support')
variant('openmp', default=True, description='Build with OpenMP')
variant('opencl', default=False, description='Build with OpenCL')
variant('exceptions', default=False,
description='Build with lammps exceptions')
variant('cuda_mps', default=False,
description='(CUDA only) Enable tweaks for running ' +
'with Nvidia CUDA Multi-process services daemon')
depends_on('mpi', when='+mpi')
depends_on('mpi', when='+mpiio')
depends_on('fftw-api@3', when='+kspace')
depends_on('voropp+pic', when='+voronoi')
depends_on('netcdf-c+mpi', when='+user-netcdf')
depends_on('blas', when='+user-atc')
depends_on('lapack', when='+user-atc')
depends_on('opencl', when='+opencl')
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='@20180629:20200505+latte')
depends_on('latte@1.2.2:', when='@20200602:+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('kim-api', when='+kim')
depends_on('libpng', when='+png')
depends_on('ffmpeg', when='+ffmpeg')
depends_on('kokkos+deprecated_code+shared@3.0.00', when='@20200303+kokkos')
depends_on('kokkos+shared@3.1:', when='@20200505:+kokkos')
depends_on('adios2', when='+user-adios')
depends_on('plumed', when='+user-plumed')
depends_on('eigen@3:', when='+user-smd')
conflicts('+cuda', when='+opencl')
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='@:20200303+openmp')
conflicts('+kokkos', when='@:20200227')
conflicts(
'+meam', when='@20181212:',
msg='+meam was removed after @20181212, use +user-meamc instead')
conflicts(
'+user-meamc', when='@:20181212',
msg='+user-meamc only added @20181212, use +meam instead')
conflicts(
'+user-reaction', when='@:20200303',
msg='+user-reaction only supported for version 20200505 and later')
conflicts('+mliap', when='~snap')
conflicts(
'+user-adios +mpi', when='^adios2~mpi',
msg='With +user-adios, mpi setting for adios2 and lammps must be the same')
conflicts(
'+user-adios ~mpi', when='^adios2+mpi',
msg='With +user-adios, mpi setting for adios2 and lammps must be the same')
patch("lib.patch", when="@20170901")
patch("660.patch", when="@20170922")
patch("https://github.com/lammps/lammps/commit/562300996285fdec4ef74542383276898555af06.patch",
sha256="7e1610dad4d8203b45ca6dc2c1f97d02a40f98a5e9778f51a3dbcc30ea1dc717",
when="@20200721 +cuda")
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 = [
self.define_from_variant('BUILD_SHARED_LIBS', 'lib'),
self.define_from_variant('LAMMPS_EXCEPTIONS', 'exceptions'),
'-D{0}_MPI={1}'.format(
mpi_prefix,
'ON' if '+mpi' in spec else 'OFF'),
self.define_from_variant('BUILD_OMP', 'openmp'),
]
if spec.satisfies('+cuda'):
args.append('-DPKG_GPU=ON')
args.append('-DGPU_API=cuda')
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch != 'none':
args.append('-DGPU_ARCH=sm_{0}'.format(cuda_arch[0]))
args.append(self.define_from_variant('CUDA_MPS_SUPPORT', 'cuda_mps'))
elif spec.satisfies('+opencl'):
args.append('-DPKG_GPU=ON')
args.append('-DGPU_API=opencl')
else:
args.append('-DPKG_GPU=OFF')
if spec.satisfies('@20180629:+lib'):
args.append('-DBUILD_LIB=ON')
args.append(self.define_from_variant('WITH_JPEG', 'jpeg'))
args.append(self.define_from_variant('WITH_PNG', 'png'))
args.append(self.define_from_variant('WITH_FFMPEG', 'ffmpeg'))
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 '+kim' in spec:
args.append('-DPKG_KIM=ON')
if '+kspace' in spec:
if '^fftw' in spec:
args.append('-DFFT=FFTW3')
if '^mkl' in spec:
args.append('-DFFT=MKL')
if '^amdfftw' in spec:
fftw_prefix = spec['amdfftw'].prefix
args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
args.append('-DFFTW_INCLUDE_DIRS={0}'
.format(fftw_prefix.include))
args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
if '+kokkos' in spec:
args.append('-DEXTERNAL_KOKKOS=ON')
if '+user-adios' in spec:
args.append('-DADIOS2_DIR={0}'.format(self.spec['adios2'].prefix))
if '+user-plumed' in spec:
args.append('-DDOWNLOAD_PLUMED=no')
if '+shared' in self.spec['plumed']:
args.append('-DPLUMED_MODE=shared')
else:
args.append('-DPLUMED_MODE=static')
if '+user-smd' in spec:
args.append('-DDOWNLOAD_EIGEN3=no')
args.append('-DEIGEN3_INCLUDE_DIR={0}'.format(
self.spec['eigen'].prefix.include))
return args
def setup_run_environment(self, env):
env.set('LAMMPS_POTENTIALS',
self.prefix.share.lammps.potentials)
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