LAMMPS updates (#44977)

* lammps: add new versions
* lammps: add directories for plugins
* lammps-example-plugin: new package
   Example illustrating how to install a LAMMPS plugin, based on the
   example part of the LAMMPS distribution.

2 files changed, 84 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/lammps-example-plugin/package.py b/var/spack/repos/builtin/packages/lammps-example-plugin/package.py
new file mode 100644
index 0000000000..e9145353d3
--- /dev/null
+++ b/var/spack/repos/builtin/packages/lammps-example-plugin/package.py
@@ -0,0 +1,71 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import datetime as dt
+
+from spack.package import *
+from spack.pkg.builtin.lammps import Lammps
+
+
+class LammpsExamplePlugin(CMakePackage):
+    """LAMMPS Example Plugin"""
+
+    homepage = "https://www.lammps.org/"
+    url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
+    git = "https://github.com/lammps/lammps.git"
+
+    maintainers("rbberger")
+
+    license("GPL-2.0-only")
+
+    # rules for new versions and deprecation
+    # * new stable versions should be added to stable_versions set
+    # * a stable version that has updates and any of its outdated update releases should be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("20240627", sha256="2174a99d266279823a8c57629ee1c21ec357816aefd85f964d9f859fe9222aa5")
+    version("20240417", sha256="158b288725c251fd8b30dbcf61749e0d6a042807da92af865a7d3c413efdd8ea")
+    version(
+        "20240207.1", sha256="3ba62c2a1ed463fceedf313a1c3ea2997994aa102379a8d35b525ea424f56776"
+    )
+    version(
+        "20240207",
+        sha256="d518f32de4eb2681f2543be63926411e72072dd7d67c1670c090b5baabed98ac",
+        deprecated=True,
+    )
+    version("20231121", sha256="704d8a990874a425bcdfe0245faf13d712231ba23f014a3ebc27bc14398856f1")
+    version(
+        "20230802.3",
+        sha256="6666e28cb90d3ff01cbbda6c81bdb85cf436bbb41604a87f2ab2fa559caa8510",
+        preferred=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/{0}_{1}{2}.tar.gz".format(
+            "stable" if str(version) in Lammps.stable_versions else "patch",
+            vdate.strftime("%d%b%Y").lstrip("0"),
+            update,
+        )
+
+    depends_on("lammps+plugin+lib")
+
+    root_cmakelists_dir = "examples/plugins"
+
+    def patch(self):
+        with open("examples/plugins/CMakeLists.txt", "a") as f:
+            print("include(GNUInstallDirs)", file=f)
+            print(
+                "install(TARGETS morse2plugin nve2plugin helloplugin zero2plugin morse2plugin"
+                "LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}/lammps/plugins)",
+                file=f,
+            )
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py
index 7d007d559f..aac7e423b9 100644
--- a/var/spack/repos/builtin/packages/lammps/package.py
+++ b/var/spack/repos/builtin/packages/lammps/package.py
@@ -29,6 +29,8 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
     #   marked deprecated=True
     # * patch releases older than a stable release should be marked deprecated=True
     version("develop", branch="develop")
+    version("20240627", sha256="2174a99d266279823a8c57629ee1c21ec357816aefd85f964d9f859fe9222aa5")
+    version("20240417", sha256="158b288725c251fd8b30dbcf61749e0d6a042807da92af865a7d3c413efdd8ea")
     version(
         "20240207.1", sha256="3ba62c2a1ed463fceedf313a1c3ea2997994aa102379a8d35b525ea424f56776"
     )
@@ -461,6 +463,7 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
         "ml-pod": {"when": "@20221222:"},
         "ml-rann": {"when": "@20210702:"},
         "ml-snap": {"when": "@20210702:"},
+        "ml-uf3": {"when": "@20240627:"},
         "mliap": {"when": "@20200630:20210527"},
         "mofff": {"when": "@20210702:"},
         "molecule": {"default": True},
@@ -630,6 +633,8 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
     depends_on("kokkos+deprecated_code+shared@3.0.00", when="@20200303+kokkos")
     depends_on("kokkos+shared@3.1:", when="@20200505:+kokkos")
     depends_on("kokkos@3.7.01:", when="@20230208: +kokkos")
+    depends_on("kokkos@4.3.00:", when="@20240417: +kokkos")
+    depends_on("kokkos@4.3.01:", when="@20240627: +kokkos")
     depends_on("adios2", when="+user-adios")
     depends_on("adios2", when="+adios")
     depends_on("plumed", when="+user-plumed")
@@ -892,6 +897,14 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
             else:
                 env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib)
                 env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)
+        if "+plugin" in self.spec:
+            env.prepend_path("LAMMPS_PLUGIN_PATH", self.prefix.lib.lammps.plugins)
+            env.prepend_path("LAMMPS_PLUGIN_PATH", self.prefix.lib64.lammps.plugins)
+
+    @run_after("install")
+    def make_plugins_directories(self):
+        os.makedirs(self.prefix.lib.lammps.plugins, exist_ok=True)
+        os.makedirs(self.prefix.lib64.lammps.plugins, exist_ok=True)
 
     @run_after("install")
     def install_python(self):