lammps: refactor variants, add new versions (#34011)

1 files changed, 359 insertions, 605 deletions

diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py
index e2e73404f8..8e2b991678 100644
--- a/var/spack/repos/builtin/packages/lammps/package.py
+++ b/var/spack/repos/builtin/packages/lammps/package.py
@@ -11,10 +11,7 @@ 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.
+    Parallel Simulator.
     """
 
     homepage = "https://www.lammps.org/"
@@ -25,47 +22,166 @@ class Lammps(CMakePackage, CudaPackage):
 
     maintainers("rbberger")
 
+    # rules for new versions and deprecation
+    # * new stable versions should be marked as preferred=True
+    # * a stable version that has updates and any of its outdated update releases should be
+    #   marked deprecated=True
+    # * patch releases older than a stable release should be marked deprecated=True
     version("develop", branch="develop")
+    version("20221222", sha256="75372ee7ef982767fc4ed4dc95e20ddca8247419adeb0c1276c40e43d1eab955")
     version("20221103", sha256="d28517b84b157d4e46a1a64ed787b4662d8f2f5ade3f5a04bb0caed068f32f7e")
     version("20220915", sha256="392b8d35fc7919b0efaf8b389259a9b795a817e58e75e380467c63d03a0dab75")
     version("20220803", sha256="f37cb0b35c1682ffceae5826aadce47278aa7003099a1655fcea43acd7d37926")
     version(
-        "20220623.2", sha256="fdb5474135b17005030cd78ac85762fecf0944bdd27a81fbbe79b2b4522ccae7"
+        "20220623.2",
+        sha256="8a560213e83919623525c4a7c4b5f0eda35cdf3b0c0e6548fd891379e04ca9e6",
+        preferred=True,
     )
     version(
-        "20220623.1", sha256="1d4fb06a4621b271e8b54f31fef241d0569717a69c1b7646a2b76fe5ce47c966"
+        "20220623.1",
+        sha256="58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2",
+        preferred=True,
+        deprecated=True,
+    )
+    version(
+        "20220623",
+        sha256="d27ede095c9f00cd13a26f967a723d07cf8f4df65c700ed73573577bc173d5ce",
+        preferred=True,
+        deprecated=True,
+    )
+    version(
+        "20220602",
+        sha256="3e8f54453e53b3b387a68317277f832b8cf64a981e64b21e98bb37ea36ac4a60",
+        deprecated=True,
+    )
+    version(
+        "20220504",
+        sha256="fe05bae8090fd0177b3c1b987cd32a9cb7cd05d790828ba954c764eb52e10b52",
+        deprecated=True,
+    )
+    version(
+        "20220324",
+        sha256="d791cc93eedfc345fdf87bfa5b6f7e17e461f86ba197f9e9c3d477ce8657a7ef",
+        deprecated=True,
+    )
+    version(
+        "20220217",
+        sha256="e5bd2bf325835fa98d1b95f0667c83076580916027df5b8109d5470d1b97da98",
+        deprecated=True,
+    )
+    version(
+        "20220107",
+        sha256="fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb",
+        deprecated=True,
+    )
+    version(
+        "20211214",
+        sha256="9f7b1ee2394678c1a6baa2c158a62345680a952eee251783e3c246b3f12db4c9",
+        deprecated=True,
+    )
+    version(
+        "20211027",
+        sha256="c06f682fcf9d5921ca90c857a104e90fba0fe65decaac9732745e4da49281938",
+        deprecated=True,
+    )
+    version(
+        "20210929.3",
+        sha256="e4c274f0dc5fdedc43f2b365156653d1105197a116ff2bafe893523cdb22532e",
+        preferred=True,
+    )
+    version(
+        "20210929.2",
+        sha256="9318ca816cde16a9a4174bf22a1966f5f2155cb32c0ad5a6757633276411fb36",
+        preferred=True,
+        deprecated=True,
+    )
+    version(
+        "20210929.1",
+        sha256="5000b422c9c245b92df63507de5aa2ea4af345ea1f00180167aaa084b711c27c",
+        preferred=True,
+        deprecated=True,
+    )
+    version(
+        "20210929",
+        sha256="2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d",
+        preferred=True,
+        deprecated=True,
+    )
+    version(
+        "20210920",
+        sha256="e3eba96933c1dd3177143c7ac837cae69faceba196948fbad2970425db414d8c",
+        deprecated=True,
+    )
+    version(
+        "20210831",
+        sha256="532c42576a79d72682deaf43225ca773ed9f9e35deb484a82f91905b6cba23ec",
+        deprecated=True,
+    )
+    version(
+        "20210730",
+        sha256="c5e998c8282a835d2bcba4fceffe3cecdf9aed9bdf79fa9c945af573e632f6e7",
+        deprecated=True,
+    )
+    version(
+        "20210728",
+        sha256="6b844d2c3f7170a59d36fbf761483aa0c63d95eda254d00fe4d10542403abe36",
+        deprecated=True,
     )
-    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"
+        "20210702",
+        sha256="4fdd8ca2dbde8809c0048716650b73ae1f840e22ebe24b25f6f7a499377fea57",
+        deprecated=True,
+    )
+    version(
+        "20210527",
+        sha256="f9f29970941f406d5c250de52a4cd07e5a4e44ae3b5ffed46edd019d998b8c33",
+        deprecated=True,
+    )
+    version(
+        "20210514",
+        sha256="74d9c4386f2181b15a024314c42b7a0b0aaefd3b4b947aeca00fe07e5b2f3317",
+        deprecated=True,
+    )
+    version(
+        "20210408",
+        sha256="1645147b7777de4f616b8232edf0b597868084f969c777fa0a757949c3f71f56",
+        deprecated=True,
+    )
+    version(
+        "20210310",
+        sha256="25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474",
+        deprecated=True,
     )
     version(
-        "20210929.2", sha256="26586c1e82356b60e40359ee474818003c7788214bfe2bfe9128a3dbe5200b4d"
+        "20210210",
+        sha256="2c5ba2c7935ad559ca94ee826e8727e65b49ef4582eb856534fffba70e44101a",
+        deprecated=True,
     )
     version(
-        "20210929.1", sha256="3b792e20864bf88b855332486996f2c540deabb4e3507e48fa4ee96ad79615ec"
+        "20201029",
+        sha256="759705e16c1fedd6aa6e07d028cc0c78d73c76b76736668420946a74050c3726",
+        preferred=True,
+    )
+    version(
+        "20200721",
+        sha256="845bfeddb7b667799a1a5dbc166b397d714c3d2720316604a979d3465b4190a9",
+        deprecated=True,
+    )
+    version(
+        "20200630",
+        sha256="413cbfabcc1541a339c7a4ab5693fbeb768f46bb1250640ba94686c6e90922fc",
+        deprecated=True,
+    )
+    version(
+        "20200505",
+        sha256="c49d77fd602d28ebd8cf10f7359b9fc4d14668c72039028ed7792453d416de73",
+        deprecated=True,
+    )
+    version(
+        "20200303",
+        sha256="a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1",
+        preferred=True,
     )
-    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",
@@ -204,148 +320,173 @@ class Lammps(CMakePackage, CudaPackage):
             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
+
+        is_stable = (
+            version in self.versions
+            and "preferred" in self.versions[version]
+            and self.versions[version]["preferred"]
+        )
+
+        return "https://github.com/lammps/lammps/archive/{0}_{1}{2}.tar.gz".format(
+            "stable" if is_stable else "patch", 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:
+    # version ranges generates using utility script:
+    # https://gist.github.com/rbberger/fdaa38ff08e5961c4741624a4719cdb6
+    supported_packages = {
+        "adios": {"when": "@20210702:"},
+        "amoeba": {"when": "@20220803:"},
+        "asphere": {},
+        "atc": {"when": "@20210702:"},
+        "awpmd": {"when": "@20210702:"},
+        "bocs": {"when": "@20210702:"},
+        "body": {},
+        "bpm": {"when": "@20220504:"},
+        "brownian": {"when": "@20210702:"},
+        "cg-dna": {"when": "@20210702:"},
+        "cg-sdk": {"when": "@20210702:20220623"},
+        "cg-spica": {"when": "@20220803:"},
+        "class2": {},
+        "colloid": {},
+        "colvars": {"when": "@20210702:"},
+        "compress": {},
+        "coreshell": {},
+        "dielectric": {"when": "@20210702:"},
+        "diffraction": {"when": "@20210702:"},
+        "dipole": {},
+        "dpd-basic": {"when": "@20210702:"},
+        "dpd-meso": {"when": "@20210702:"},
+        "dpd-react": {"when": "@20210702:"},
+        "dpd-smooth": {"when": "@20210702:"},
+        "drude": {"when": "@20210702:"},
+        "eff": {"when": "@20210702:"},
+        "electrode": {"when": "@20220504:"},
+        "extra-compute": {"when": "@20210728:"},
+        "extra-dump": {"when": "@20210728:"},
+        "extra-fix": {"when": "@20210728:"},
+        "extra-molecule": {"when": "@20210728:"},
+        "extra-pair": {"when": "@20210728:"},
+        "fep": {"when": "@20210702:"},
+        "granular": {},
+        "h5md": {"when": "@20210702:"},
+        "intel": {"when": "@20210702:"},
+        "interlayer": {"when": "@20210728:"},
+        "kim": {},
+        "kokkos": {},
+        "kspace": {"default": True},
+        "latboltz": {"when": "@20210702:"},
+        "latte": {"when": "@20170922:"},
+        "machdyn": {"when": "@20210702:"},
+        "manifold": {"when": "@20210702:"},
+        "manybody": {"default": True},
+        "mc": {},
+        "meam": {"when": "@:20181212,20210702:"},
+        "mesont": {"when": "@20210702:"},
+        "mgpt": {"when": "@20210702:"},
+        "misc": {},
+        "ml-hdnnp": {"when": "@20210702:"},
+        "ml-iap": {"when": "@20210702:"},
+        "ml-pod": {"when": "@20221222:"},
+        "ml-rann": {"when": "@20210702:"},
+        "ml-snap": {"when": "@20210702:"},
+        "mliap": {"when": "@20200630:20210527"},
+        "mofff": {"when": "@20210702:"},
+        "molecule": {"default": True},
+        "molfile": {"when": "@20210702:"},
+        "mpiio": {},
+        "netcdf": {"when": "@20210702:"},
+        "openmp-package": {},
+        "opt": {},
+        "orient": {"when": "@20210728:"},
+        "peri": {},
+        "phonon": {"when": "@20210702:"},
+        "plugin": {"when": "@20210408:"},
+        "plumed": {"when": "@20210702:"},
+        "poems": {},
+        "ptm": {"when": "@20210702:"},
+        "python": {},
+        "qeq": {},
+        "qtb": {"when": "@20210702:"},
+        "reaction": {"when": "@20210702:"},
+        "reax": {"when": "@:20181212"},
+        "reaxff": {"when": "@20210702:"},
+        "replica": {},
+        "rigid": {"default": True},
+        "shock": {},
+        "smtbq": {"when": "@20210702:"},
+        "snap": {"when": "@:20210527"},
+        "sph": {"when": "@20210702:"},
+        "spin": {"when": "@20180629:"},
+        "srd": {},
+        "tally": {"when": "@20210702:"},
+        "uef": {"when": "@20210702:"},
+        "user-adios": {"when": "@20190228:20210527"},
+        "user-atc": {"when": "@:20210527"},
+        "user-awpmd": {"when": "@:20210527"},
+        "user-bocs": {"when": "@20180511:20210527"},
+        "user-brownian": {"when": "@20210514:20210527"},
+        "user-cgsdk": {"when": "@20170504:20210527"},
+        "user-colvars": {"when": "@:20210527"},
+        "user-diffraction": {"when": "@:20210527"},
+        "user-dpd": {"when": "@:20210527"},
+        "user-drude": {"when": "@:20210527"},
+        "user-eff": {"when": "@:20210527"},
+        "user-fep": {"when": "@:20210527"},
+        "user-h5md": {"when": "@:20210527"},
+        "user-hdnnp": {"when": "@20210527"},
+        "user-intel": {"when": "@:20210527"},
+        "user-lb": {"when": "@:20210527"},
+        "user-manifold": {"when": "@:20210527"},
+        "user-meamc": {"when": "@20170706:20210527"},
+        "user-mesodpd": {"when": "@20200319:20210527"},
+        "user-mesont": {"when": "@20200615:20210527"},
+        "user-mgpt": {"when": "@:20210527"},
+        "user-misc": {"when": "@:20210702"},
+        "user-mofff": {"when": "@20180205:20210527"},
+        "user-molfile": {"when": "@:20210527"},
+        "user-netcdf": {"when": "@20170504:20210527"},
+        "user-omp": {"when": "@:20210527"},
+        "user-phonon": {"when": "@:20210527"},
+        "user-plumed": {"when": "@20181109:20210527"},
+        "user-ptm": {"when": "@20181010:20210527"},
+        "user-qtb": {"when": "@:20210527"},
+        "user-rann": {"when": "@20210527"},
+        "user-reaction": {"when": "@20200319:20210527"},
+        "user-reaxc": {"when": "@:20210527"},
+        "user-sdpd": {"when": "@20181109:20210527"},
+        "user-smd": {"when": "@:20210527"},
+        "user-smtbq": {"when": "@:20210527"},
+        "user-sph": {"when": "@:20210527"},
+        "user-tally": {"when": "@:20210527"},
+        "user-uef": {"when": "@20171023:20210527"},
+        "user-vtk": {"when": "@20210527"},
+        "user-yaff": {"when": "@20190201:20210527"},
+        "voronoi": {},
+        "vtk": {"when": "@20210702:"},
+        "yaff": {"when": "@20210702:"},
+        # "mdi": {"when": "@20210702:"}, no mdi package
+        # "ml-pace": {"when": "@20210702:"}, no pace package
+        # "ml-quip": {"when": "@20210702:"}, no quip package
+        # "scafacos": {"when": "@20210702:"}, no scafacos package
+        # "user-quip": {"when": "@20190201:20210527"}, no quip package
+        # "user-scafacos": {"when": "@20180905:20210527"}, no scafacos package
+    }
+
+    for pkg_name, pkg_options in supported_packages.items():
         variant(
-            pkg,
-            default=False,
-            description="Activate the {0} package".format(pkg.replace("-package", "")),
+            pkg_name,
+            default=pkg_options.get("default", False),
+            description="Activate the {} package".format(pkg_name.replace("-package", "")),
+            when=pkg_options.get("when", None),
         )
     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("jpeg", default=False, description="Build with jpeg support")
+    variant("png", default=False, description="Build with png support")
+    variant("ffmpeg", default=False, 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")
@@ -412,12 +553,19 @@ class Lammps(CMakePackage, CudaPackage):
     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-numpy", when="+python")
+    depends_on("py-mpi4py", when="+python+mpi")
     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")
+    depends_on("vtk", when="+user-vtk")
+    depends_on("vtk", when="+vtk")
+
+    depends_on("googletest", type="test")
+    depends_on("libyaml", type="test")
+
+    extends("python", when="+python")
 
     conflicts("+cuda", when="+opencl")
     conflicts("+body", when="+poems@:20180628")
@@ -434,43 +582,6 @@ class Lammps(CMakePackage, CudaPackage):
     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")
@@ -495,362 +606,6 @@ class Lammps(CMakePackage, CudaPackage):
         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")
@@ -874,25 +629,32 @@ class Lammps(CMakePackage, CudaPackage):
         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("{}_MPI".format(mpi_prefix), "mpi"),
             self.define_from_variant("BUILD_OMP", "openmp"),
-            "-DENABLE_TESTING=ON",
+            self.define("ENABLE_TESTING", self.run_tests),
         ]
-        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 "~kokkos" in spec:
+            # LAMMPS can be build with the GPU package OR the KOKKOS package
+            # Using both in a single build is discouraged.
+            # +cuda only implies that one of the two is used
+            # by default it will use the GPU package if kokkos wasn't enabled
+            if "+cuda" in spec:
+                args.append(self.define("PKG_GPU", True))
+                args.append(self.define("GPU_API", "cuda"))
+                cuda_arch = spec.variants["cuda_arch"].value
+                if cuda_arch != "none":
+                    args.append(self.define("GPU_ARCH", "sm_{0}".format(cuda_arch[0])))
+                args.append(self.define_from_variant("CUDA_MPS_SUPPORT", "cuda_mps"))
+            elif "+opencl" in spec:
+                # LAMMPS downloads and bundles its own OpenCL ICD Loader by default
+                args.append(self.define("USE_STATIC_OPENCL_LOADER", False))
+                args.append(self.define("PKG_GPU", True))
+                args.append(self.define("GPU_API", "opencl"))
+            else:
+                args.append(self.define("PKG_GPU", False))
 
         if spec.satisfies("@20180629:+lib"):
-            args.append("-DBUILD_LIB=ON")
+            args.append(self.define("BUILD_LIB", True))
 
         if spec.satisfies("%aocc"):
             cxx_flags = "-Ofast -mfma -fvectorize -funroll-loops"
@@ -904,64 +666,56 @@ class Lammps(CMakePackage, CudaPackage):
         )
         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("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")
+        for pkg, params in self.supported_packages.items():
+            if "when" not in params or spec.satisfies(params["when"]):
+                opt = "{0}_{1}".format(pkg_prefix, pkg.replace("-package", "").upper())
+                args.append(self.define(opt, "+{0}".format(pkg) in spec))
+
         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:
+            if "^fftw" in spec or "^cray-fftw" in spec or "^amdfftw" in spec:
                 args.append(self.define("FFT", "FFTW3"))
-            if "^armpl-gcc" in spec:
+            elif "^mkl" in spec:
+                args.append(self.define("FFT", "MKL"))
+            elif "^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")
+            args.append(self.define("FFT_SINGLE", spec.satisfies("fftw_precision=single")))
 
         if "+kokkos" in spec:
-            args.append("-DEXTERNAL_KOKKOS=ON")
+            args.append(self.define("EXTERNAL_KOKKOS", True))
         if "+user-adios" in spec or "+adios" in spec:
-            args.append("-DADIOS2_DIR={0}".format(self.spec["adios2"].prefix))
+            args.append(self.define("ADIOS2_DIR", self.spec["adios2"].prefix))
         if "+user-plumed" in spec or "+plumed" in spec:
-            args.append("-DDOWNLOAD_PLUMED=no")
+            args.append(self.define("DOWNLOAD_PLUMED", False))
             if "+shared" in self.spec["plumed"]:
-                args.append("-DPLUMED_MODE=shared")
+                args.append(self.define("PLUMED_MODE", "shared"))
             else:
-                args.append("-DPLUMED_MODE=static")
+                args.append(self.define("PLUMED_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(self.define("DOWNLOAD_EIGEN3", False))
+            args.append(self.define("EIGEN3_INCLUDE_DIR", 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))
+            args.append(self.define("DOWNLOAD_N2P2", False))
+            args.append(self.define("N2P2_DIR", self.spec["n2p2"].prefix))
 
         return args
 
     def setup_run_environment(self, env):
         env.set("LAMMPS_POTENTIALS", self.prefix.share.lammps.potentials)
+        if "+python" in self.spec:
+            env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib)
+            env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)