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

# Copyright 2013-2023 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

import archspec

from spack.package 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 = "https://www.lammps.org/"
    url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
    git = "https://github.com/lammps/lammps.git"

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

    maintainers("rbberger")

    version("develop", branch="develop")
    version("20221103", sha256="d28517b84b157d4e46a1a64ed787b4662d8f2f5ade3f5a04bb0caed068f32f7e")
    version("20220915", sha256="392b8d35fc7919b0efaf8b389259a9b795a817e58e75e380467c63d03a0dab75")
    version("20220803", sha256="f37cb0b35c1682ffceae5826aadce47278aa7003099a1655fcea43acd7d37926")
    version(
        "20220623.2", sha256="fdb5474135b17005030cd78ac85762fecf0944bdd27a81fbbe79b2b4522ccae7"
    )
    version(
        "20220623.1", sha256="1d4fb06a4621b271e8b54f31fef241d0569717a69c1b7646a2b76fe5ce47c966"
    )
    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",
        deprecated=True,
    )
    version(
        "20200218",
        sha256="73bcf146660804ced954f6a0a8dce937482677778d46018ca5a688127bf97211",
        deprecated=True,
    )
    version(
        "20200204",
        sha256="3bf3de546ede34ffcd89f1fca5fd66aa78c662e7c8a76e30ce593e44a00d23ce",
        deprecated=True,
    )
    version(
        "20200124",
        sha256="443829560d760690e1ae21ad54922f56f34f640a81e817f5cc65d2a4af3a6a5d",
        deprecated=True,
    )
    version(
        "20200109",
        sha256="f2fd24f6c10837801f490913d73f672ec7c6becda08465d7e834a2bfbe3d7cd6",
        deprecated=True,
    )
    version(
        "20191120",
        sha256="fd146bf517a6c2fb8a69ecb3749dc352eef94414739cd7855c668c690af85d27",
        deprecated=True,
    )
    version(
        "20191030",
        sha256="5279567f731386ffdb87800b448903a63de2591064e13b4d5216acae25b7e541",
        deprecated=True,
    )
    version(
        "20190919",
        sha256="0f693203afe86bc70c084c55f29330bdeea3e3ad6791f81c727f7a34a7f6caf3",
        deprecated=True,
    )
    version(
        "20190807",
        sha256="895d71914057e070fdf0ae5ccf9d6552b932355056690bdb8e86d96549218cc0",
        deprecated=True,
    )
    version(
        "20190605",
        sha256="c7b35090aef7b114d2b47a7298c1e8237dd811da87995c997bf7639cca743152",
        deprecated=True,
    )
    version(
        "20181212",
        sha256="ccc5d2c21c4b62ce4afe7b3a0fe2f37b83e5a5e43819b7c2e2e255cce2ce0f24",
        deprecated=True,
    )
    version(
        "20181207",
        sha256="d92104d008a7f1d0b6071011decc5c6dc8b936a3418b20bd34b055371302557f",
        deprecated=True,
    )
    version(
        "20181127",
        sha256="c076b633eda5506f895de4c73103df8b995d9fec01be82c67c7608efcc345179",
        deprecated=True,
    )
    version(
        "20181115",
        sha256="3bc9c166e465cac625c4a8e4060e597003f4619dadd57d3bc8d25bcd930f286e",
        deprecated=True,
    )
    version(
        "20181109",
        sha256="dd30fe492fa147fb6f39bfcc79d8c786b9689f7fbe86d56de58cace53b6198c9",
        deprecated=True,
    )
    version(
        "20181024",
        sha256="a171dff5aff7aaa2c9606ab2abc9260f2b685a5c7f6d650e7f2b59cf4aa149d6",
        deprecated=True,
    )
    version(
        "20181010",
        sha256="bda762ee2d2dcefe0b4e36fb689c6b9f7ede49324444ccde6c59cba727b4b02d",
        deprecated=True,
    )
    version(
        "20180918",
        sha256="02f143d518d8647b77137adc527faa9725c7afbc538d670253169e2a9b3fa0e6",
        deprecated=True,
    )
    version(
        "20180905",
        sha256="ee0df649e33a9bf4fe62e062452978731548a56b7487e8e1ce9403676217958d",
        deprecated=True,
    )
    version(
        "20180831",
        sha256="6c604b3ebd0cef1a5b18730d2c2eb1e659b2db65c5b1ae6240b8a0b150e4dff3",
        deprecated=True,
    )
    version(
        "20180822",
        sha256="9f8942ca3f8e81377ae88ccfd075da4e27d0dd677526085e1a807777c8324074",
        deprecated=True,
    )
    version(
        "20180629",
        sha256="1acf7d9b37b99f17563cd4c8bb00ec57bb2e29eb77c0603fd6871898de74763b",
        deprecated=True,
    )
    version(
        "20180316",
        sha256="a81f88c93e417ecb87cd5f5464c9a2570384a48ff13764051c5e846c3d1258c1",
        deprecated=True,
    )
    version(
        "20180222",
        sha256="374254d5131b7118b9ab0f0e27d20c3d13d96b03ed2b5224057f0c1065828694",
        deprecated=True,
    )
    version(
        "20170922",
        sha256="f0bf6eb530d528f4d261d0a261e5616cbb6e990156808b721e73234e463849d3",
        deprecated=True,
    )
    version(
        "20170901",
        sha256="5d88d4e92f4e0bb57c8ab30e0d20de556830af820223778b9967bec2184efd46",
        deprecated=True,
    )

    def url_for_version(self, version):
        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
        )

    # 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",
        "intel",
        "kspace",
        "kokkos",
        "latte",
        "manybody",
        "mc",
        "meam",
        "misc",
        "mliap",
        "ml-hdnnp",
        "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-hdnnp",
        "user-intel",
        "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(
        "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,
    )

    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")
    depends_on("py-setuptools", when="@20220217:+python", type="build")
    depends_on("n2p2@2.1.4:", when="+user-hdnnp")
    depends_on("n2p2@2.1.4:", when="+ml-hdnnp")
    depends_on("n2p2+shared", when="+lib ^n2p2")

    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",
    )

    # In the following, package refactoring at 2 July 2021
    conflicts(
        "+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(
        "+snap", when="@20210702:", msg="+snap was removed after @20210527, use +ml-snap instead"
    )
    conflicts(
        "+ml-snap", when="@:20210527", msg="+ml-snap only added @20210702, use +snap instead"
    )
    #
    conflicts(
        "+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-adios",
        when="@20210702:",
        msg="+user-adios was removed after @20210527, use +adios instead",
    )
    conflicts(
        "+adios", when="@:20210527", msg="+adios only added @20210702, use +user-adios instead"
    )
    conflicts(
        "+user-awpmd",
        when="@20210702:",
        msg="+user-awpmd was removed after @20210527, use +awpmd instead",
    )
    conflicts(
        "+awpmd", when="@:20210527", msg="+awpmd only added @20210702, use +user-awpmd instead"
    )
    conflicts(
        "+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(
        "+user-brownian",
        when="@20210702:",
        msg="+user-brownian was removed after @20210527, use +brownian instead",
    )
    conflicts(
        "+brownian",
        when="@:20210527",
        msg="+brownian only added @20210702, use +user-brownian instead",
    )
    conflicts(
        "+user-cgsdk",
        when="@20210702:",
        msg="+user-cgsdk was removed after @20210527, use +cg-sdk instead",
    )
    conflicts(
        "+cg-sdk", when="@:20210527", msg="+cg-sdk only added @20210702, use +user-cgsdk instead"
    )
    conflicts(
        "+user-colvars",
        when="@20210702:",
        msg="+user-colvars was removed after @20210527, use +colvars instead",
    )
    conflicts(
        "+colvars",
        when="@:20210527",
        msg="+colvars only added @20210702, use +user-colvars instead",
    )
    conflicts(
        "+user-diffraction",
        when="@20210702:",
        msg="+user-diffraction was removed after @20210527, use +diffraction instead",
    )
    conflicts(
        "+diffraction",
        when="@:20210527",
        msg="+diffraction only added @20210702, use +user-diffraction instead",
    )
    conflicts(
        "+user-dpd",
        when="@20210702:",
        msg="+user-dpd was removed after @20210527, use +dpd-react instead",
    )
    conflicts(
        "+dpd-react",
        when="@:20210527",
        msg="+dpd-react only added @20210702, use +user-dpd instead",
    )
    conflicts(
        "+user-drude",
        when="@20210702:",
        msg="+user-drude was removed after @20210527, use +drude instead",
    )
    conflicts(
        "+drude", when="@:20210527", msg="+drude only added @20210702, use +user-drude instead"
    )
    conflicts(
        "+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-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-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(
        "+user-hdnnp", when="@:20210514", msg="+user-hdnnp was introduced in version @20210527"
    )
    conflicts(
        "+user-hdnnp",
        when="@20210702:",
        msg="+user-hdnnp was removed after @20210527, use +ml-hdnnp instead",
    )
    conflicts(
        "+ml-hdnnp",
        when="@:20210527",
        msg="+ml-hdnnp only added @20210702, use +user-hdnnp instead",
    )
    conflicts(
        "+user-intel",
        when="@20210702:",
        msg="+user-intel was removed after @20210527, use +intel instead",
    )
    conflicts(
        "+intel", when="@:20210527", msg="+intel only added @20210702, use +user-intel instead"
    )
    conflicts(
        "+user-lb",
        when="@20210702:",
        msg="+user-lb was removed after @20210527, use +latboltz instead",
    )
    conflicts(
        "+latboltz", when="@:20210527", msg="+latboltz only added @20210702, use +user-lb instead"
    )
    conflicts(
        "+user-manifold",
        when="@20210702:",
        msg="+user-manifold was removed after @20210527, use +manifold instead",
    )
    conflicts(
        "+manifold",
        when="@:20210527",
        msg="+manifold only added @20210702, use +user-manifold instead",
    )
    conflicts(
        "+user-meamc",
        when="@20210702:",
        msg="+user-meamc was removed after @20210527, use +meam instead",
    )
    conflicts(
        "+user-mesodpd",
        when="@20210702:",
        msg="+user-mesodpd was removed after @20210527, use +dpd-meso instead",
    )
    conflicts(
        "+dpd-meso",
        when="@:20210527",
        msg="+dpd-meso only added @20210702, use +user-mesodpd instead",
    )
    conflicts(
        "+user-mesont",
        when="@20210702:",
        msg="+user-mesont was removed after @20210527, use +mesont instead",
    )
    conflicts(
        "+mesont", when="@:20210527", msg="+mesont only added @20210702, use +user-mesont instead"
    )
    conflicts(
        "+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(
        "+user-mofff",
        when="@20210702:",
        msg="+user-mofff was removed after @20210527, use +mofff instead",
    )
    conflicts(
        "+mofff", when="@:20210527", msg="+mofff only added @20210702, use +user-mofff instead"
    )
    conflicts(
        "+user-molfile",
        when="@20210702:",
        msg="+user-molfile was removed after @20210527, use +molfile instead",
    )
    conflicts(
        "+molfile",
        when="@:20210527",
        msg="+molfile only added @20210702, use +user-molfile instead",
    )
    conflicts(
        "+user-netcdf",
        when="@20210702:",
        msg="+user-netcdf was removed after @20210527, use +netcdf instead",
    )
    conflicts(
        "+netcdf", when="@:20210527", msg="+netcdf only added @20210702, use +user-netcdf instead"
    )
    conflicts(
        "+user-omp",
        when="@20210702:",
        msg="+user-omp was removed after @20210527, use +openmp-package instead",
    )
    conflicts(
        "+openmp-package",
        when="@:20210527",
        msg="+openmp-package only added @20210702, use +user-omp instead",
    )
    conflicts(
        "+user-phonon",
        when="@20210702:",
        msg="+user-phonon was removed after @20210527, use +phonon instead",
    )
    conflicts(
        "+phonon", when="@:20210527", msg="+phonon only added @20210702, use +user-phonon instead"
    )
    conflicts(
        "+user-plumed",
        when="@20210702:",
        msg="+user-plumed was removed after @20210527, use +plumed instead",
    )
    conflicts(
        "+plumed", when="@:20210527", msg="+plumed only added @20210702, use +user-plumed instead"
    )
    conflicts(
        "+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-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(
        "+user-reaction",
        when="@20210702:",
        msg="+user-reaction was removed after @20210527, use +reaction instead",
    )
    conflicts(
        "+reaction",
        when="@:20210527",
        msg="+reaction only added @20210702, use +user-reaction instead",
    )
    conflicts(
        "+user-reaxc",
        when="@20210702:",
        msg="+user-reaxc was removed after @20210527, use +reaxff instead",
    )
    conflicts(
        "+reaxff", when="@:20210527", msg="+reaxff only added @20210702, use +user-reaxc instead"
    )
    conflicts(
        "+user-sdpd",
        when="@20210702:",
        msg="+user-sdpd was removed after @20210527, use +dpd-smooth instead",
    )
    conflicts(
        "+dpd-smooth",
        when="@:20210527",
        msg="+dpd-smooth only added @20210702, use +user-sdpd instead",
    )
    conflicts(
        "+user-smd",
        when="@20210702:",
        msg="+user-smd was removed after @20210527, use +machdyn instead",
    )
    conflicts(
        "+machdyn", when="@:20210527", msg="+machdyn only added @20210702, use +user-smd instead"
    )
    conflicts(
        "+user-smtbq",
        when="@20210702:",
        msg="+user-smtbq was removed after @20210527, use +smtbq instead",
    )
    conflicts(
        "+smtbq", when="@:20210527", msg="+smtbq only added @20210702, use +user-smtbq instead"
    )
    conflicts(
        "+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-tally",
        when="@20210702:",
        msg="+user-tally was removed after @20210527, use +tally instead",
    )
    conflicts(
        "+tally", when="@:20210527", msg="+tally only added @20210702, use +user-tally instead"
    )
    conflicts(
        "+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(
        "+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",
    )
    conflicts(
        "+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",
    )
    conflicts(
        "+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",
    )
    conflicts(
        "+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",
    )
    conflicts(
        "+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",
    )

    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"),
            "-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")
        else:
            args.append("-DPKG_GPU=OFF")

        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))

        # Overwrite generic cpu tune option
        cmake_tune_flags = archspec.cpu.TARGETS[spec.target.name].optimization_flags(
            spec.compiler.name, spec.compiler.version
        )
        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))

        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))
            else:
                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 "^armpl-gcc" in spec:
                args.append(self.define("FFT", "FFTW3"))
                args.append(self.define("FFTW3_LIBRARY", self.spec["fftw-api"].libs[0]))
                args.append(
                    self.define("FFTW3_INCLUDE_DIR", self.spec["fftw-api"].headers.directories[0])
                )
            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")
            else:
                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")
            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))
        if "+user-hdnnp" in spec or "+ml-hdnnp" in spec:
            args.append("-DDOWNLOAD_N2P2=no")
            args.append("-DN2P2_DIR={0}".format(self.spec["n2p2"].prefix))

        return args

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