modules.packages.lammps: init

flake.lock

@@ -24,11 +24,11 @@
     "blog": {
       "flake": false,
       "locked": {
-        "lastModified": 1728135873,
+        "lastModified": 1728231112,
-        "narHash": "sha256-JzXif8di0pHR3LU2+ctm04npBZcGcqyq8N2psK48TvU=",
+        "narHash": "sha256-9MwzikiJNiT6aKOyQuInLiC5UKFQ2oanUE3AGHOYCP4=",
         "ref": "refs/heads/main",
-        "rev": "ea29d286a1f9d26da1f4c12449c759d9e6bb5aea",
+        "rev": "1ebdd835065a9040c91b3076c0bcb7a251d320b3",
-        "revCount": 16,
+        "revCount": 19,
         "type": "git",
         "url": "https://git.chn.moe/chn/blog.git"
       },

modules/packages/lammps.nix

@@ -0,0 +1,25 @@
+inputs:
+{
+  options.nixos.packages.lammps = let inherit (inputs.lib) mkOption types; in mkOption
+  {
+    type = types.nullOr (types.submodule {});
+    default = if inputs.config.nixos.system.gui.enable then {} else null;
+  };
+  config = let inherit (inputs.config.nixos.packages) lammps; in inputs.lib.mkIf (lammps != null)
+  {
+    nixos.packages.packages._packages =
+      let cuda = let inherit (inputs.config.nixos.system.nixpkgs) cuda; in cuda.enable && cuda.capabilities != null;
+      in
+        if cuda then [((inputs.pkgs.lammps-mpi.override { stdenv = inputs.pkgs.cudaPackages.backendStdenv; })
+          .overrideAttrs (prev:
+          {
+            cmakeFlags = prev.cmakeFlags ++ inputs.lib.optionals cuda
+            [
+              "-DPKG_GPU=on" "-DGPU_API=cuda" "-DCMAKE_POLICY_DEFAULT_CMP0146=OLD"
+            ];
+            nativeBuildInputs = prev.nativeBuildInputs ++ inputs.lib.optionals cuda
+              [ inputs.pkgs.cudaPackages.cudatoolkit ];
+          }))]
+        else [ inputs.pkgs.lammps-mpi ];
+  };
+}