packages.vaspberry: init

flake.lock

@@ -1310,6 +1310,7 @@
         "sqlite-orm": "sqlite-orm",
         "tgbot-cpp": "tgbot-cpp",
         "v-sim": "v-sim",
+        "vaspberry": "vaspberry",
         "winapps": "winapps",
         "zpp-bits": "zpp-bits"
       }
@@ -1639,6 +1640,22 @@
         "type": "gitlab"
       }
     },
+    "vaspberry": {
+      "flake": false,
+      "locked": {
+        "lastModified": 1724474006,
+        "narHash": "sha256-3cmidQRusbEdEog6e6Qe0IKBRpscrX2ghU/HApaNcys=",
+        "owner": "Infant83",
+        "repo": "VASPBERRY",
+        "rev": "3b5efc9ed6b748b1149278748024ffeb140ecfdb",
+        "type": "github"
+      },
+      "original": {
+        "owner": "Infant83",
+        "repo": "VASPBERRY",
+        "type": "github"
+      }
+    },
     "winapps": {
       "inputs": {
         "flake-compat": "flake-compat_6",

flake.nix

@@ -68,6 +68,7 @@
     blog = { url = "git+https://git.chn.moe/chn/blog-public.git"; flake = false; };
     nixos-wallpaper = { url = "git+https://git.chn.moe/chn/nixos-wallpaper.git"; flake = false; };
     spectroscopy = { url = "github:skelton-group/Phonopy-Spectroscopy"; flake = false; };
+    vaspberry = { url = "github:Infant83/VASPBERRY"; flake = false; };
   };
 
   outputs = inputs: let localLib = import ./flake/lib.nix inputs.nixpkgs.lib; in

flake/packages.nix

@@ -23,6 +23,11 @@
     };
   chn-bsub = pkgs.pkgsStatic.localPackages.chn-bsub;
   blog = pkgs.callPackage inputs.blog { inherit (inputs) hextra; };
+  vaspberry = pkgs.pkgsStatic.localPackages.vaspberry.override
+  {
+    gfortran = pkgs.pkgsStatic.gfortran;
+    lapack = pkgs.pkgsStatic.openblas;
+  };
 }
 // (builtins.listToAttrs (builtins.map
   (system: { inherit (system) name; value = system.value.config.system.build.toplevel; })

packages/default.nix

@@ -91,6 +91,7 @@ inputs: rec
   pocketfft = inputs.pkgs.callPackage ./pocketfft.nix { src = inputs.topInputs.pocketfft; };
   spectroscopy = inputs.pkgs.callPackage ./spectroscopy.nix { src = inputs.topInputs.spectroscopy; };
   mirism = inputs.pkgs.callPackage ./mirism { inherit biu; stdenv = inputs.pkgs.clang18Stdenv; };
+  vaspberry = inputs.pkgs.callPackage ./vaspberry.nix { src = inputs.topInputs.vaspberry; };
 
   fromYaml = content: builtins.fromJSON (builtins.readFile
     (inputs.pkgs.runCommand "toJSON" {}

packages/vaspberry.nix

@@ -0,0 +1,9 @@
+{ stdenv, src, gfortran, lapack }: stdenv.mkDerivation
+{
+  name = "vaspberry";
+  inherit src;
+  nativeBuildInputs = [ gfortran ];
+  buildInputs = [ lapack ];
+  buildPhase = "gfortran vaspberry_gfortran_serial.f -std=legacy -llapack -o vaspberry";
+  installPhase = "mkdir -p $out/bin && cp vaspberry $out/bin";
+}