diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/lammps/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/lammps/package.py | 1107 |
1 files changed, 655 insertions, 452 deletions
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py index 1d8ba8019e..9d290a5d30 100644 --- a/var/spack/repos/builtin/packages/lammps/package.py +++ b/var/spack/repos/builtin/packages/lammps/package.py @@ -16,595 +16,798 @@ class Lammps(CMakePackage, CudaPackage): See https://github.com/spack/spack/pull/5342 for a detailed discussion. """ + homepage = "https://lammps.sandia.gov/" - url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz" - git = "https://github.com/lammps/lammps.git" + url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz" + git = "https://github.com/lammps/lammps.git" - tags = ['ecp', 'ecp-apps'] + tags = ["ecp", "ecp-apps"] - version('develop', branch='develop') - version('20220623', sha256='21533ce6f174c80815a48c99e5f3dd109e69d55c4cad47312d88a7190a35927f') - version('20220602', sha256='3e8f54453e53b3b387a68317277f832b8cf64a981e64b21e98bb37ea36ac4a60') - version('20220504', sha256='fe05bae8090fd0177b3c1b987cd32a9cb7cd05d790828ba954c764eb52e10b52') - version('20220324', sha256='d791cc93eedfc345fdf87bfa5b6f7e17e461f86ba197f9e9c3d477ce8657a7ef') - version('20220217', sha256='e5bd2bf325835fa98d1b95f0667c83076580916027df5b8109d5470d1b97da98') - version('20220107', sha256='fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb') - version('20211214', sha256='9f7b1ee2394678c1a6baa2c158a62345680a952eee251783e3c246b3f12db4c9') - version('20211027', sha256='c06f682fcf9d5921ca90c857a104e90fba0fe65decaac9732745e4da49281938') - version('20210929.3', sha256='d7df30f7ce0bd8b7c21949cf5bdf1877858815379cddb8a264da7a8cbf699639') - version('20210929.2', sha256='26586c1e82356b60e40359ee474818003c7788214bfe2bfe9128a3dbe5200b4d') - version('20210929.1', sha256='3b792e20864bf88b855332486996f2c540deabb4e3507e48fa4ee96ad79615ec') - version('20210929', sha256='5132f332b582be3006510562ef10bac9ef76d760f34fc08a2af556416c57cf4c') - version('20210920', sha256='e3eba96933c1dd3177143c7ac837cae69faceba196948fbad2970425db414d8c') - version('20210831', sha256='532c42576a79d72682deaf43225ca773ed9f9e35deb484a82f91905b6cba23ec') - version('20210730', sha256='c5e998c8282a835d2bcba4fceffe3cecdf9aed9bdf79fa9c945af573e632f6e7') - version('20210728', sha256='6b844d2c3f7170a59d36fbf761483aa0c63d95eda254d00fe4d10542403abe36') - version('20210702', sha256='4fdd8ca2dbde8809c0048716650b73ae1f840e22ebe24b25f6f7a499377fea57') - version('20210514', sha256='74d9c4386f2181b15a024314c42b7a0b0aaefd3b4b947aeca00fe07e5b2f3317') - version('20210408', sha256='1645147b7777de4f616b8232edf0b597868084f969c777fa0a757949c3f71f56') - version('20210310', sha256='25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474') - version('20201029', sha256='3d347f6b512bc360505019d1c6183c969a2e1da402e31a1e26577daf5e419d95') - version('20200721', sha256='845bfeddb7b667799a1a5dbc166b397d714c3d2720316604a979d3465b4190a9') - version('20200630', sha256='413cbfabcc1541a339c7a4ab5693fbeb768f46bb1250640ba94686c6e90922fc') - version('20200505', sha256='c49d77fd602d28ebd8cf10f7359b9fc4d14668c72039028ed7792453d416de73') - version('20200303', sha256='9aa56dfb8673a06e6c88588505ec1dfc01dd94f9d60e719ed0c605e48cc06c58') - version('20200227', sha256='1aabcf38bc72285797c710b648e906151a912c36b634a9c88ac383aacf85516e') - version('20200218', 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version("20220107", sha256="fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb") + version("20211214", sha256="9f7b1ee2394678c1a6baa2c158a62345680a952eee251783e3c246b3f12db4c9") + version("20211027", sha256="c06f682fcf9d5921ca90c857a104e90fba0fe65decaac9732745e4da49281938") + version( + "20210929.3", sha256="d7df30f7ce0bd8b7c21949cf5bdf1877858815379cddb8a264da7a8cbf699639" + ) + version( + "20210929.2", sha256="26586c1e82356b60e40359ee474818003c7788214bfe2bfe9128a3dbe5200b4d" + ) + version( + "20210929.1", sha256="3b792e20864bf88b855332486996f2c540deabb4e3507e48fa4ee96ad79615ec" + ) + version("20210929", sha256="5132f332b582be3006510562ef10bac9ef76d760f34fc08a2af556416c57cf4c") + version("20210920", sha256="e3eba96933c1dd3177143c7ac837cae69faceba196948fbad2970425db414d8c") + version("20210831", sha256="532c42576a79d72682deaf43225ca773ed9f9e35deb484a82f91905b6cba23ec") + version("20210730", sha256="c5e998c8282a835d2bcba4fceffe3cecdf9aed9bdf79fa9c945af573e632f6e7") + version("20210728", sha256="6b844d2c3f7170a59d36fbf761483aa0c63d95eda254d00fe4d10542403abe36") + version("20210702", sha256="4fdd8ca2dbde8809c0048716650b73ae1f840e22ebe24b25f6f7a499377fea57") + version("20210514", sha256="74d9c4386f2181b15a024314c42b7a0b0aaefd3b4b947aeca00fe07e5b2f3317") + version("20210408", sha256="1645147b7777de4f616b8232edf0b597868084f969c777fa0a757949c3f71f56") + version("20210310", sha256="25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474") + version("20201029", sha256="3d347f6b512bc360505019d1c6183c969a2e1da402e31a1e26577daf5e419d95") + 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): - split_ver = str(version).split('.') + split_ver = str(version).split(".") vdate = dt.datetime.strptime(split_ver[0], "%Y%m%d") if len(split_ver) < 2: update = "" else: update = "_update{0}".format(split_ver[1]) return "https://github.com/lammps/lammps/archive/patch_{0}{1}.tar.gz".format( - vdate.strftime("%d%b%Y").lstrip('0'), update) + vdate.strftime("%d%b%Y").lstrip("0"), update + ) # List of supported optional packages # Note: package `openmp` in this recipe is called `openmp-package`, to avoid clash # with the pre-existing `openmp` variant - supported_packages = ['asphere', 'body', 'bpm', 'class2', 'colloid', 'compress', - 'coreshell', 'dielectric', 'dipole', 'electrode', 'granular', - 'kspace', 'kokkos', 'latte', 'manybody', 'mc', 'meam', 'misc', - 'mliap', 'ml-iap', 'ml-snap', 'molecule', 'mpiio', - 'opt', 'peri', 'plugin', 'poems', 'python', 'qeq', 'replica', - 'rigid', 'shock', 'snap', 'spin', 'srd', 'voronoi', - 'user-atc', 'user-adios', - 'user-awpmd', 'user-bocs', 'user-brownian', '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-molfile', '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', - 'atc', 'adios', 'awpmd', 'bocs', 'brownian', 'cg-sdk', - 'colvars', 'diffraction', 'dpd-basic', 'dpd-meso', - 'dpd-react', 'dpd-smooth', 'drude', 'eff', 'extra-compute', - 'extra-dump', 'extra-fix', 'extra-molecule', 'extra-pair', - 'fep', 'h5md', 'interlayer', 'latboltz', 'machdyn', - 'manifold', 'mesont', 'mgpt', 'mofff', 'molfile', 'netcdf', - 'openmp-package', 'orient', 'phonon', 'plumed', 'ptm', 'qtb', - 'reaction', 'reaxff', 'smtbq', 'sph', 'tally', 'uef', 'yaff'] + supported_packages = [ + "asphere", + "body", + "bpm", + "class2", + "colloid", + "compress", + "coreshell", + "dielectric", + "dipole", + "electrode", + "granular", + "kspace", + "kokkos", + "latte", + "manybody", + "mc", + "meam", + "misc", + "mliap", + "ml-iap", + "ml-snap", + "molecule", + "mpiio", + "opt", + "peri", + "plugin", + "poems", + "python", + "qeq", + "replica", + "rigid", + "shock", + "snap", + "spin", + "srd", + "voronoi", + "user-atc", + "user-adios", + "user-awpmd", + "user-bocs", + "user-brownian", + "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-molfile", + "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", + "atc", + "adios", + "awpmd", + "bocs", + "brownian", + "cg-sdk", + "colvars", + "diffraction", + "dpd-basic", + "dpd-meso", + "dpd-react", + "dpd-smooth", + "drude", + "eff", + "extra-compute", + "extra-dump", + "extra-fix", + "extra-molecule", + "extra-pair", + "fep", + "h5md", + "interlayer", + "latboltz", + "machdyn", + "manifold", + "mesont", + "mgpt", + "mofff", + "molfile", + "netcdf", + "openmp-package", + "orient", + "phonon", + "plumed", + "ptm", + "qtb", + "reaction", + "reaxff", + "smtbq", + "sph", + "tally", + "uef", + "yaff", + ] for pkg in supported_packages: - variant(pkg, default=False, - description='Activate the {0} package' - .format(pkg.replace('-package', ''))) - 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') - + variant( + pkg, + default=False, + description="Activate the {0} package".format(pkg.replace("-package", "")), + ) + 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( - 'lammps_sizes', default='smallbig', - description='LAMMPS integer sizes (smallsmall: all 32-bit, smallbig:' + - '64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)', - values=('smallbig', 'bigbig', 'smallsmall'), multi=False - ) - variant('fftw_precision', default='double', when='+kspace', - description='Select FFTW precision (used by Kspace)', - values=('single', 'double'), multi=False) + "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('netcdf-c+mpi', when='+netcdf') - depends_on('blas', when='+user-atc') - depends_on('blas', when='+atc') - depends_on('lapack', when='+user-atc') - depends_on('lapack', when='+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='+latboltz') - depends_on('mpi', when='+user-h5md') - depends_on('mpi', when='+h5md') - depends_on('hdf5', when='+user-h5md') - depends_on('hdf5', when='+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('adios2', when='+adios') - depends_on('plumed', when='+user-plumed') - depends_on('plumed', when='+plumed') - depends_on('eigen@3:', when='+user-smd') - depends_on('eigen@3:', when='+machdyn') - depends_on('py-cython', when='+mliap+python') - depends_on('py-cython', when='+ml-iap+python') - depends_on('py-numpy', when='+mliap+python') - depends_on('py-numpy', when='+ml-iap+python') + variant( + "lammps_sizes", + default="smallbig", + description="LAMMPS integer sizes (smallsmall: all 32-bit, smallbig:" + + "64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)", + values=("smallbig", "bigbig", "smallsmall"), + multi=False, + ) + variant( + "fftw_precision", + default="double", + when="+kspace", + description="Select FFTW precision (used by Kspace)", + values=("single", "double"), + multi=False, + ) - 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('+atc', when='~manybody') - conflicts('+user-misc', when='~manybody') - conflicts('+user-phonon', when='~kspace') - conflicts('+phonon', when='~kspace') - conflicts('%gcc@9:', when='@:20200303+openmp') - conflicts('+kokkos', when='@:20200227') - conflicts('+dielectric', when='~kspace') - conflicts('+dielectric', when='@:20210702~user-misc') - conflicts('+dielectric', when='@20210728:~extra-pair') - conflicts( - '+meam', when='@20181212:20210527', - msg='+meam is removed between @20181212 and @20210527, 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( - '+plugin', when='@:20210310', - msg='+plugin only supported for version 20210408 and later') - conflicts( - '+user-brownian', when='@:20210408', - msg='+user-brownian only supported for version 20210514 and later') - conflicts( - '+dielectric', when='@:20210527', - msg='+dielectric only supported for version 20210702 and later') - conflicts( - '+dpd-basic', when='@:20210527', - msg='+dpd-basic only supported for version 20210702 and later') - conflicts( - '+bpm', when='@:20220324', - msg='+bpm only supported for version 20220504 and later') - conflicts( - '+electrode', when='@:20220324', - msg='+electrode only supported for version 20220504 and later') - conflicts('+electrode', when='~kspace') - conflicts('+mliap', when='~snap') - conflicts('+ml-iap', when='~ml-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') - conflicts( - '+adios +mpi', when='^adios2~mpi', - msg='With +adios, mpi setting for adios2 and lammps must be the same') - conflicts( - '+adios ~mpi', when='^adios2+mpi', - msg='With +adios, mpi setting for adios2 and lammps must be the same') + 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("netcdf-c+mpi", when="+netcdf") + depends_on("blas", when="+user-atc") + depends_on("blas", when="+atc") + depends_on("lapack", when="+user-atc") + depends_on("lapack", when="+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="+latboltz") + depends_on("mpi", when="+user-h5md") + depends_on("mpi", when="+h5md") + depends_on("hdf5", when="+user-h5md") + depends_on("hdf5", when="+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("adios2", when="+adios") + depends_on("plumed", when="+user-plumed") + depends_on("plumed", when="+plumed") + depends_on("eigen@3:", when="+user-smd") + depends_on("eigen@3:", when="+machdyn") + depends_on("py-cython", when="+mliap+python") + depends_on("py-cython", when="+ml-iap+python") + depends_on("py-numpy", when="+mliap+python") + depends_on("py-numpy", when="+ml-iap+python") - # In the following, package refactoring at 2 July 2021 - conflicts( - '+mliap', when='@20210702:', - msg='+mliap was removed after @20210527, use +ml-iap instead') + 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("+atc", when="~manybody") + conflicts("+user-misc", when="~manybody") + conflicts("+user-phonon", when="~kspace") + conflicts("+phonon", when="~kspace") + conflicts("%gcc@9:", when="@:20200303+openmp") + conflicts("+kokkos", when="@:20200227") + conflicts("+dielectric", when="~kspace") + conflicts("+dielectric", when="@:20210702~user-misc") + conflicts("+dielectric", when="@20210728:~extra-pair") + conflicts( + "+meam", + when="@20181212:20210527", + msg="+meam is removed between @20181212 and @20210527, use +user-meamc instead", + ) conflicts( - '+ml-iap', when='@:20210527', - msg='+ml-iap only added @20210702, use +mliap instead') + "+user-meamc", when="@:20181212", msg="+user-meamc only added @20181212, use +meam instead" + ) conflicts( - '+snap', when='@20210702:', - msg='+snap was removed after @20210527, use +ml-snap instead') + "+user-reaction", + when="@:20200303", + msg="+user-reaction only supported for version 20200505 and later", + ) conflicts( - '+ml-snap', when='@:20210527', - msg='+ml-snap only added @20210702, use +snap instead') - # + "+plugin", when="@:20210310", msg="+plugin only supported for version 20210408 and later" + ) conflicts( - '+user-atc', when='@20210702:', - msg='+user-atc was removed after @20210527, use +atc instead') + "+user-brownian", + when="@:20210408", + msg="+user-brownian only supported for version 20210514 and later", + ) conflicts( - '+atc', when='@:20210527', - msg='+atc only added @20210702, use +user-atc instead') + "+dielectric", + when="@:20210527", + msg="+dielectric only supported for version 20210702 and later", + ) conflicts( - '+user-adios', when='@20210702:', - msg='+user-adios was removed after @20210527, use +adios instead') + "+dpd-basic", + when="@:20210527", + msg="+dpd-basic only supported for version 20210702 and later", + ) + conflicts("+bpm", when="@:20220324", msg="+bpm only supported for version 20220504 and later") conflicts( - '+adios', when='@:20210527', - msg='+adios only added @20210702, use +user-adios instead') + "+electrode", + when="@:20220324", + msg="+electrode only supported for version 20220504 and later", + ) + conflicts("+electrode", when="~kspace") + conflicts("+mliap", when="~snap") + conflicts("+ml-iap", when="~ml-snap") conflicts( - '+user-awpmd', when='@20210702:', - msg='+user-awpmd was removed after @20210527, use +awpmd instead') + "+user-adios +mpi", + when="^adios2~mpi", + msg="With +user-adios, mpi setting for adios2 and lammps must be the same", + ) conflicts( - '+awpmd', when='@:20210527', - msg='+awpmd only added @20210702, use +user-awpmd instead') + "+user-adios ~mpi", + when="^adios2+mpi", + msg="With +user-adios, mpi setting for adios2 and lammps must be the same", + ) conflicts( - '+user-bocs', when='@20210702:', - msg='+user-bocs was removed after @20210527, use +bocs instead') + "+adios +mpi", + when="^adios2~mpi", + msg="With +adios, mpi setting for adios2 and lammps must be the same", + ) conflicts( - '+bocs', when='@:20210527', - msg='+bocs only added @20210702, use +user-bocs instead') + "+adios ~mpi", + when="^adios2+mpi", + msg="With +adios, mpi setting for adios2 and lammps must be the same", + ) + + # In the following, package refactoring at 2 July 2021 conflicts( - '+user-brownian', when='@20210702:', - msg='+user-brownian was removed after @20210527, use +brownian instead') + "+mliap", when="@20210702:", msg="+mliap was removed after @20210527, use +ml-iap instead" + ) + conflicts("+ml-iap", when="@:20210527", msg="+ml-iap only added @20210702, use +mliap instead") conflicts( - '+brownian', when='@:20210527', - msg='+brownian only added @20210702, use +user-brownian instead') + "+snap", when="@20210702:", msg="+snap was removed after @20210527, use +ml-snap instead" + ) conflicts( - '+user-cgsdk', when='@20210702:', - msg='+user-cgsdk was removed after @20210527, use +cg-sdk instead') + "+ml-snap", when="@:20210527", msg="+ml-snap only added @20210702, use +snap instead" + ) + # conflicts( - '+cg-sdk', when='@:20210527', - msg='+cg-sdk only added @20210702, use +user-cgsdk instead') + "+user-atc", + when="@20210702:", + msg="+user-atc was removed after @20210527, use +atc instead", + ) + conflicts("+atc", when="@:20210527", msg="+atc only added @20210702, use +user-atc instead") conflicts( - '+user-colvars', when='@20210702:', - msg='+user-colvars was removed after @20210527, use +colvars instead') + "+user-adios", + when="@20210702:", + msg="+user-adios was removed after @20210527, use +adios instead", + ) conflicts( - '+colvars', when='@:20210527', - msg='+colvars only added @20210702, use +user-colvars instead') + "+adios", when="@:20210527", msg="+adios only added @20210702, use +user-adios instead" + ) conflicts( - '+user-diffraction', when='@20210702:', - msg='+user-diffraction was removed after @20210527, use +diffraction instead') + "+user-awpmd", + when="@20210702:", + msg="+user-awpmd was removed after @20210527, use +awpmd instead", + ) conflicts( - '+diffraction', when='@:20210527', - msg='+diffraction only added @20210702, use +user-diffraction instead') + "+awpmd", when="@:20210527", msg="+awpmd only added @20210702, use +user-awpmd instead" + ) conflicts( - '+user-dpd', when='@20210702:', - msg='+user-dpd was removed after @20210527, use +dpd-react instead') + "+user-bocs", + when="@20210702:", + msg="+user-bocs was removed after @20210527, use +bocs instead", + ) + conflicts("+bocs", when="@:20210527", msg="+bocs only added @20210702, use +user-bocs instead") conflicts( - '+dpd-react', when='@:20210527', - msg='+dpd-react only added @20210702, use +user-dpd instead') + "+user-brownian", + when="@20210702:", + msg="+user-brownian was removed after @20210527, use +brownian instead", + ) conflicts( - '+user-drude', when='@20210702:', - msg='+user-drude was removed after @20210527, use +drude instead') + "+brownian", + when="@:20210527", + msg="+brownian only added @20210702, use +user-brownian instead", + ) conflicts( - '+drude', when='@:20210527', - msg='+drude only added @20210702, use +user-drude instead') + "+user-cgsdk", + when="@20210702:", + msg="+user-cgsdk was removed after @20210527, use +cg-sdk instead", + ) conflicts( - '+user-eff', when='@20210702:', - msg='+user-eff was removed after @20210527, use +eff instead') + "+cg-sdk", when="@:20210527", msg="+cg-sdk only added @20210702, use +user-cgsdk instead" + ) conflicts( - '+eff', when='@:20210527', - msg='+eff only added @20210702, use +user-eff instead') + "+user-colvars", + when="@20210702:", + msg="+user-colvars was removed after @20210527, use +colvars instead", + ) conflicts( - '+user-fep', when='@20210702:', - msg='+user-fep was removed after @20210527, use +fep instead') + "+colvars", + when="@:20210527", + msg="+colvars only added @20210702, use +user-colvars instead", + ) conflicts( - '+fep', when='@:20210527', - msg='+fep only added @20210702, use +user-fep instead') + "+user-diffraction", + when="@20210702:", + msg="+user-diffraction was removed after @20210527, use +diffraction instead", + ) conflicts( - '+user-h5md', when='@20210702:', - msg='+user-h5md was removed after @20210527, use +h5md instead') + "+diffraction", + when="@:20210527", + msg="+diffraction only added @20210702, use +user-diffraction instead", + ) conflicts( - '+h5md', when='@:20210527', - msg='+h5md only added @20210702, use +user-h5md instead') + "+user-dpd", + when="@20210702:", + msg="+user-dpd was removed after @20210527, use +dpd-react instead", + ) conflicts( - '+user-lb', when='@20210702:', - msg='+user-lb was removed after @20210527, use +latboltz instead') + "+dpd-react", + when="@:20210527", + msg="+dpd-react only added @20210702, use +user-dpd instead", + ) conflicts( - '+latboltz', when='@:20210527', - msg='+latboltz only added @20210702, use +user-lb instead') + "+user-drude", + when="@20210702:", + msg="+user-drude was removed after @20210527, use +drude instead", + ) conflicts( - '+user-manifold', when='@20210702:', - msg='+user-manifold was removed after @20210527, use +manifold instead') + "+drude", when="@:20210527", msg="+drude only added @20210702, use +user-drude instead" + ) conflicts( - '+manifold', when='@:20210527', - msg='+manifold only added @20210702, use +user-manifold instead') + "+user-eff", + when="@20210702:", + msg="+user-eff was removed after @20210527, use +eff instead", + ) + conflicts("+eff", when="@:20210527", msg="+eff only added @20210702, use +user-eff instead") conflicts( - '+user-meamc', when='@20210702:', - msg='+user-meamc was removed after @20210527, use +meam instead') + "+user-fep", + when="@20210702:", + msg="+user-fep was removed after @20210527, use +fep instead", + ) + conflicts("+fep", when="@:20210527", msg="+fep only added @20210702, use +user-fep instead") conflicts( - '+user-mesodpd', when='@20210702:', - msg='+user-mesodpd was removed after @20210527, use +dpd-meso instead') + "+user-h5md", + when="@20210702:", + msg="+user-h5md was removed after @20210527, use +h5md instead", + ) + conflicts("+h5md", when="@:20210527", msg="+h5md only added @20210702, use +user-h5md instead") conflicts( - '+dpd-meso', when='@:20210527', - msg='+dpd-meso only added @20210702, use +user-mesodpd instead') + "+user-lb", + when="@20210702:", + msg="+user-lb was removed after @20210527, use +latboltz instead", + ) conflicts( - '+user-mesont', when='@20210702:', - msg='+user-mesont was removed after @20210527, use +mesont instead') + "+latboltz", when="@:20210527", msg="+latboltz only added @20210702, use +user-lb instead" + ) conflicts( - '+mesont', when='@:20210527', - msg='+mesont only added @20210702, use +user-mesont instead') + "+user-manifold", + when="@20210702:", + msg="+user-manifold was removed after @20210527, use +manifold instead", + ) conflicts( - '+user-mgpt', when='@20210702:', - msg='+user-mgpt was removed after @20210527, use +mgpt instead') + "+manifold", + when="@:20210527", + msg="+manifold only added @20210702, use +user-manifold instead", + ) conflicts( - '+mgpt', when='@:20210527', - msg='+mgpt only added @20210702, use +user-mgpt instead') + "+user-meamc", + when="@20210702:", + msg="+user-meamc was removed after @20210527, use +meam instead", + ) conflicts( - '+user-mofff', when='@20210702:', - msg='+user-mofff was removed after @20210527, use +mofff instead') + "+user-mesodpd", + when="@20210702:", + msg="+user-mesodpd was removed after @20210527, use +dpd-meso instead", + ) conflicts( - '+mofff', when='@:20210527', - msg='+mofff only added @20210702, use +user-mofff instead') + "+dpd-meso", + when="@:20210527", + msg="+dpd-meso only added @20210702, use +user-mesodpd instead", + ) conflicts( - '+user-molfile', when='@20210702:', - msg='+user-molfile was removed after @20210527, use +molfile instead') + "+user-mesont", + when="@20210702:", + msg="+user-mesont was removed after @20210527, use +mesont instead", + ) conflicts( - '+molfile', when='@:20210527', - msg='+molfile only added @20210702, use +user-molfile instead') + "+mesont", when="@:20210527", msg="+mesont only added @20210702, use +user-mesont instead" + ) conflicts( - '+user-netcdf', when='@20210702:', - msg='+user-netcdf was removed after @20210527, use +netcdf instead') + "+user-mgpt", + when="@20210702:", + msg="+user-mgpt was removed after @20210527, use +mgpt instead", + ) + conflicts("+mgpt", when="@:20210527", msg="+mgpt only added @20210702, use +user-mgpt instead") conflicts( - '+netcdf', when='@:20210527', - msg='+netcdf only added @20210702, use +user-netcdf instead') + "+user-mofff", + when="@20210702:", + msg="+user-mofff was removed after @20210527, use +mofff instead", + ) conflicts( - '+user-omp', when='@20210702:', - msg='+user-omp was removed after @20210527, use +openmp-package instead') + "+mofff", when="@:20210527", msg="+mofff only added @20210702, use +user-mofff instead" + ) conflicts( - '+openmp-package', when='@:20210527', - msg='+openmp-package only added @20210702, use +user-omp instead') + "+user-molfile", + when="@20210702:", + msg="+user-molfile was removed after @20210527, use +molfile instead", + ) conflicts( - '+user-phonon', when='@20210702:', - msg='+user-phonon was removed after @20210527, use +phonon instead') + "+molfile", + when="@:20210527", + msg="+molfile only added @20210702, use +user-molfile instead", + ) conflicts( - '+phonon', when='@:20210527', - msg='+phonon only added @20210702, use +user-phonon instead') + "+user-netcdf", + when="@20210702:", + msg="+user-netcdf was removed after @20210527, use +netcdf instead", + ) conflicts( - '+user-plumed', when='@20210702:', - msg='+user-plumed was removed after @20210527, use +plumed instead') + "+netcdf", when="@:20210527", msg="+netcdf only added @20210702, use +user-netcdf instead" + ) conflicts( - '+plumed', when='@:20210527', - msg='+plumed only added @20210702, use +user-plumed instead') + "+user-omp", + when="@20210702:", + msg="+user-omp was removed after @20210527, use +openmp-package instead", + ) conflicts( - '+user-ptm', when='@20210702:', - msg='+user-ptm was removed after @20210527, use +ptm instead') + "+openmp-package", + when="@:20210527", + msg="+openmp-package only added @20210702, use +user-omp instead", + ) conflicts( - '+ptm', when='@:20210527', - msg='+ptm only added @20210702, use +user-ptm instead') + "+user-phonon", + when="@20210702:", + msg="+user-phonon was removed after @20210527, use +phonon instead", + ) conflicts( - '+user-qtb', when='@20210702:', - msg='+user-qtb was removed after @20210527, use +qtb instead') + "+phonon", when="@:20210527", msg="+phonon only added @20210702, use +user-phonon instead" + ) conflicts( - '+qtb', when='@:20210527', - msg='+qtb only added @20210702, use +user-qtb instead') + "+user-plumed", + when="@20210702:", + msg="+user-plumed was removed after @20210527, use +plumed instead", + ) conflicts( - '+user-reaction', when='@20210702:', - msg='+user-reaction was removed after @20210527, use +reaction instead') + "+plumed", when="@:20210527", msg="+plumed only added @20210702, use +user-plumed instead" + ) conflicts( - '+reaction', when='@:20210527', - msg='+reaction only added @20210702, use +user-reaction instead') + "+user-ptm", + when="@20210702:", + msg="+user-ptm was removed after @20210527, use +ptm instead", + ) + conflicts("+ptm", when="@:20210527", msg="+ptm only added @20210702, use +user-ptm instead") conflicts( - '+user-reaxc', when='@20210702:', - msg='+user-reaxc was removed after @20210527, use +reaxff instead') + "+user-qtb", + when="@20210702:", + msg="+user-qtb was removed after @20210527, use +qtb instead", + ) + conflicts("+qtb", when="@:20210527", msg="+qtb only added @20210702, use +user-qtb instead") conflicts( - '+reaxff', when='@:20210527', - msg='+reaxff only added @20210702, use +user-reaxc instead') + "+user-reaction", + when="@20210702:", + msg="+user-reaction was removed after @20210527, use +reaction instead", + ) conflicts( - '+user-sdpd', when='@20210702:', - msg='+user-sdpd was removed after @20210527, use +dpd-smooth instead') + "+reaction", + when="@:20210527", + msg="+reaction only added @20210702, use +user-reaction instead", + ) conflicts( - '+dpd-smooth', when='@:20210527', - msg='+dpd-smooth only added @20210702, use +user-sdpd instead') + "+user-reaxc", + when="@20210702:", + msg="+user-reaxc was removed after @20210527, use +reaxff instead", + ) conflicts( - '+user-smd', when='@20210702:', - msg='+user-smd was removed after @20210527, use +machdyn instead') + "+reaxff", when="@:20210527", msg="+reaxff only added @20210702, use +user-reaxc instead" + ) conflicts( - '+machdyn', when='@:20210527', - msg='+machdyn only added @20210702, use +user-smd instead') + "+user-sdpd", + when="@20210702:", + msg="+user-sdpd was removed after @20210527, use +dpd-smooth instead", + ) conflicts( - '+user-smtbq', when='@20210702:', - msg='+user-smtbq was removed after @20210527, use +smtbq instead') + "+dpd-smooth", + when="@:20210527", + msg="+dpd-smooth only added @20210702, use +user-sdpd instead", + ) conflicts( - '+smtbq', when='@:20210527', - msg='+smtbq only added @20210702, use +user-smtbq instead') + "+user-smd", + when="@20210702:", + msg="+user-smd was removed after @20210527, use +machdyn instead", + ) conflicts( - '+user-sph', when='@20210702:', - msg='+user-sph was removed after @20210527, use +sph instead') + "+machdyn", when="@:20210527", msg="+machdyn only added @20210702, use +user-smd instead" + ) conflicts( - '+sph', when='@:20210527', - msg='+sph only added @20210702, use +user-sph instead') + "+user-smtbq", + when="@20210702:", + msg="+user-smtbq was removed after @20210527, use +smtbq instead", + ) conflicts( - '+user-tally', when='@20210702:', - msg='+user-tally was removed after @20210527, use +tally instead') + "+smtbq", when="@:20210527", msg="+smtbq only added @20210702, use +user-smtbq instead" + ) conflicts( - '+tally', when='@:20210527', - msg='+tally only added @20210702, use +user-tally instead') + "+user-sph", + when="@20210702:", + msg="+user-sph was removed after @20210527, use +sph instead", + ) + conflicts("+sph", when="@:20210527", msg="+sph only added @20210702, use +user-sph instead") conflicts( - '+user-uef', when='@20210702:', - msg='+user-uef was removed after @20210527, use +uef instead') + "+user-tally", + when="@20210702:", + msg="+user-tally was removed after @20210527, use +tally instead", + ) conflicts( - '+uef', when='@:20210527', - msg='+uef only added @20210702, use +user-uef instead') + "+tally", when="@:20210527", msg="+tally only added @20210702, use +user-tally instead" + ) conflicts( - '+user-yaff', when='@20210702:', - msg='+user-yaff was removed after @20210527, use +yaff instead') + "+user-uef", + when="@20210702:", + msg="+user-uef was removed after @20210527, use +uef instead", + ) + conflicts("+uef", when="@:20210527", msg="+uef only added @20210702, use +user-uef instead") conflicts( - '+yaff', when='@:20210527', - msg='+yaff only added @20210702, use +user-yaff instead') + "+user-yaff", + when="@20210702:", + msg="+user-yaff was removed after @20210527, use +yaff instead", + ) + conflicts("+yaff", when="@:20210527", msg="+yaff only added @20210702, use +user-yaff instead") # In the following, package refactoring at 28 July 2021 conflicts( - '+user-misc', when='@20210728:', - msg='+user-misc was removed after @20210702, and split over multiple packages') + "+user-misc", + when="@20210728:", + msg="+user-misc was removed after @20210702, and split over multiple packages", + ) conflicts( - '+extra-compute', when='@:20210702', - msg='+extra-compute only added @20210728, use +user-misc instead') + "+extra-compute", + when="@:20210702", + msg="+extra-compute only added @20210728, use +user-misc instead", + ) conflicts( - '+extra-dump', when='@:20210702', - msg='+extra-dump only added @20210728, use +user-misc instead') + "+extra-dump", + when="@:20210702", + msg="+extra-dump only added @20210728, use +user-misc instead", + ) conflicts( - '+extra-fix', when='@:20210702', - msg='+extra-fix only added @20210728, use +user-misc instead') + "+extra-fix", + when="@:20210702", + msg="+extra-fix only added @20210728, use +user-misc instead", + ) conflicts( - '+extra-molecule', when='@:20210702', - msg='+extra-molecule only added @20210728, use +user-misc instead') + "+extra-molecule", + when="@:20210702", + msg="+extra-molecule only added @20210728, use +user-misc instead", + ) conflicts( - '+extra-pair', when='@:20210702', - msg='+extra-pair only added @20210728, use +user-misc instead') + "+extra-pair", + when="@:20210702", + msg="+extra-pair only added @20210728, use +user-misc instead", + ) conflicts( - '+interlayer', when='@:20210702', - msg='+interlayer only added @20210728, use +user-misc instead') + "+interlayer", + when="@:20210702", + msg="+interlayer only added @20210728, use +user-misc instead", + ) conflicts( - '+orient', when='@:20210702', - msg='+orient only added @20210728, use +user-misc instead') + "+orient", when="@:20210702", msg="+orient only added @20210728, use +user-misc instead" + ) patch("lib.patch", when="@20170901") patch("660.patch", when="@20170922") patch("gtest_fix.patch", when="@:20210310 %aocc@3.2.0") - patch("https://github.com/lammps/lammps/commit/562300996285fdec4ef74542383276898555af06.patch?full_index=1", - sha256="e6f1b62bbfdc79d632f4cea98019202d0dd25aa4ae61a70df1164cb4f290df79", - when="@20200721 +cuda") + patch( + "https://github.com/lammps/lammps/commit/562300996285fdec4ef74542383276898555af06.patch?full_index=1", + sha256="e6f1b62bbfdc79d632f4cea98019202d0dd25aa4ae61a70df1164cb4f290df79", + when="@20200721 +cuda", + ) - root_cmakelists_dir = 'cmake' + 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' + 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'), - '-DENABLE_TESTING=ON' + 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"), + "-DENABLE_TESTING=ON", ] - 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') + 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') + args.append("-DPKG_GPU=OFF") - if spec.satisfies('@20180629:+lib'): - args.append('-DBUILD_LIB=ON') + if spec.satisfies("@20180629:+lib"): + args.append("-DBUILD_LIB=ON") - if spec.satisfies('%aocc'): - cxx_flags = '-Ofast -mfma -fvectorize -funroll-loops' - args.append(self.define('CMAKE_CXX_FLAGS_RELEASE', cxx_flags)) + if spec.satisfies("%aocc"): + cxx_flags = "-Ofast -mfma -fvectorize -funroll-loops" + args.append(self.define("CMAKE_CXX_FLAGS_RELEASE", cxx_flags)) # Overwrite generic cpu tune option cmake_tune_flags = archspec.cpu.TARGETS[spec.target.name].optimization_flags( - spec.compiler.name, - spec.compiler.version + spec.compiler.name, spec.compiler.version ) - args.append(self.define('CMAKE_TUNE_FLAGS', cmake_tune_flags)) + args.append(self.define("CMAKE_TUNE_FLAGS", cmake_tune_flags)) - lammps_sizes = self.spec.variants['lammps_sizes'].value - args.append(self.define('LAMMPS_SIZES', lammps_sizes)) + lammps_sizes = self.spec.variants["lammps_sizes"].value + args.append(self.define("LAMMPS_SIZES", lammps_sizes)) - 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')) + 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.replace('-package', '').upper()) - if '+{0}'.format(pkg) in spec: - args.append('{0}=ON'.format(opt)) + opt = "-D{0}_{1}".format(pkg_prefix, pkg.replace("-package", "").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: + args.append("{0}=OFF".format(opt)) + if "+kim" in spec: + args.append("-DPKG_KIM=ON") + if "+kspace" in spec: # If FFTW3 is selected, then CMake will try to detect, if threaded # FFTW libraries are available and enable them by default. - if '^fftw' in spec: - args.append('-DFFT=FFTW3') - if '^mkl' in spec: - args.append('-DFFT=MKL') - if '^amdfftw' in spec: - args.append(self.define('FFT', 'FFTW3')) - if '^cray-fftw' in spec: - args.append('-DFFT=FFTW3') + if "^fftw" in spec: + args.append("-DFFT=FFTW3") + if "^mkl" in spec: + args.append("-DFFT=MKL") + if "^amdfftw" in spec: + args.append(self.define("FFT", "FFTW3")) + if "^cray-fftw" in spec: + args.append("-DFFT=FFTW3") # Using the -DFFT_SINGLE setting trades off a little accuracy # for reduced memory use and parallel communication costs # for transposing 3d FFT data. - if spec.satisfies('fftw_precision=single'): - args.append('-DFFT_SINGLE=True') + if spec.satisfies("fftw_precision=single"): + args.append("-DFFT_SINGLE=True") else: - args.append('-DFFT_SINGLE=False') + args.append("-DFFT_SINGLE=False") - if '+kokkos' in spec: - args.append('-DEXTERNAL_KOKKOS=ON') - if '+user-adios' in spec or '+adios' in spec: - args.append('-DADIOS2_DIR={0}'.format(self.spec['adios2'].prefix)) - if '+user-plumed' in spec or '+plumed' in spec: - args.append('-DDOWNLOAD_PLUMED=no') - if '+shared' in self.spec['plumed']: - args.append('-DPLUMED_MODE=shared') + if "+kokkos" in spec: + args.append("-DEXTERNAL_KOKKOS=ON") + if "+user-adios" in spec or "+adios" in spec: + args.append("-DADIOS2_DIR={0}".format(self.spec["adios2"].prefix)) + if "+user-plumed" in spec or "+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 or '+machdyn' in spec: - args.append('-DDOWNLOAD_EIGEN3=no') - args.append('-DEIGEN3_INCLUDE_DIR={0}'.format( - self.spec['eigen'].prefix.include)) + args.append("-DPLUMED_MODE=static") + if "+user-smd" in spec or "+machdyn" 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) + env.set("LAMMPS_POTENTIALS", self.prefix.share.lammps.potentials) |