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

# Copyright 2013-2020 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, 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('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',
                          'molecule', 'mpiio', 'peri', 'poems', 'python',
                          'qeq', 'replica', 'rigid', 'shock', 'snap', 'spin',
                          'srd', 'user-atc', 'user-h5md', 'user-lb',
                          'user-meamc', 'user-misc', 'user-netcdf', 'user-omp',
                          'user-reaxc', 'voronoi', 'opt']

    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('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('libpng', when='+png')
    depends_on('ffmpeg', when='+ffmpeg')
    depends_on('kokkos+deprecated_code+shared@3.0', when='@20200303+kokkos')
    depends_on('kokkos+shared@3.1:', when='@20200505:+kokkos')

    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:')
    conflicts('+user-meamc', when='@:20181212')

    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('+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('-DCUDA_MPS_SUPPORT={0}'.format(
                'ON' if '+cuda_mps' in spec else 'OFF'))
        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('-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:
            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')

        return args

    def setup_run_environment(self, env):
        env.set('LAMMPS_POTENTIALS',
                self.prefix.share.lammps.potentials)