cp2k: move grimmeCmake packages in cp2k package file (#440159)

pkgs/by-name/cp/cp2k/package.nix

@@ -39,6 +39,12 @@
   elpa,
   cudaPackages,
   rocmPackages,
+  newScope,
+  mctc-lib,
+  jonquil,
+  multicharge,
+  mstore,
+  test-drive,
   config,
   gpuBackend ? (
     if config.cudaSupport then
@@ -60,6 +66,69 @@ assert builtins.elem gpuBackend [
   "rocm"
 ];
 
+let
+  grimmeCmake = lib.makeScope newScope (self: {
+    mctc-lib = mctc-lib.override {
+      buildType = "cmake";
+      inherit (self) jonquil toml-f;
+    };
+
+    toml-f = toml-f.override {
+      buildType = "cmake";
+      inherit (self) test-drive;
+    };
+
+    dftd4 = dftd4.override {
+      buildType = "cmake";
+      inherit (self) mstore mctc-lib multicharge;
+    };
+
+    jonquil = jonquil.override {
+      buildType = "cmake";
+      inherit (self) toml-f test-drive;
+    };
+
+    mstore = mstore.override {
+      buildType = "cmake";
+      inherit (self) mctc-lib;
+    };
+
+    multicharge = multicharge.override {
+      buildType = "cmake";
+      inherit (self) mctc-lib mstore;
+    };
+
+    test-drive = test-drive.override { buildType = "cmake"; };
+
+    simple-dftd3 = simple-dftd3.override {
+      buildType = "cmake";
+      inherit (self) mctc-lib mstore toml-f;
+    };
+
+    tblite = tblite.override {
+      buildType = "cmake";
+      inherit (self)
+        mctc-lib
+        mstore
+        toml-f
+        multicharge
+        dftd4
+        simple-dftd3
+        ;
+    };
+
+    sirius = sirius.override {
+      inherit (self)
+        mctc-lib
+        toml-f
+        multicharge
+        dftd4
+        simple-dftd3
+        ;
+    };
+  });
+
+in
 stdenv.mkDerivation rec {
   pname = "cp2k";
   version = "2025.2";
@@ -87,19 +156,16 @@ stdenv.mkDerivation rec {
     which
     makeWrapper
     pkg-config
+    gfortran
   ]
   ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
 
   buildInputs = [
-    gfortran
     fftw
     gsl
     libint
     libvori
     libxc
-    dftd4
-    simple-dftd3
-    tblite
     libxsmm
     mpi
     spglib
@@ -110,14 +176,17 @@ stdenv.mkDerivation rec {
     plumed
     zlib
     hdf5-fortran
-    sirius
     spla
     spfft
     libvdwxc
     trexio
-    toml-f
     greenx
     gmp
+    grimmeCmake.dftd4
+    grimmeCmake.simple-dftd3
+    grimmeCmake.tblite
+    grimmeCmake.sirius
+    grimmeCmake.toml-f
   ]
   ++ lib.optional enableElpa elpa
   ++ lib.optionals (gpuBackend == "cuda") [

pkgs/top-level/all-packages.nix

@@ -14418,74 +14418,9 @@ with pkgs;
 
   siesta-mpi = callPackage ../applications/science/chemistry/siesta { useMpi = true; };
 
-  cp2k =
-    # CP2K requires all dependencies from the Grimme ecosystem to be build with
-    # CMake instead of Meson. Unfortunately most other consumers require meson
-    let
-      grimmeCmake = lib.makeScope pkgs.newScope (self: {
-        mctc-lib = pkgs.mctc-lib.override {
-          buildType = "cmake";
-          inherit (self) jonquil toml-f;
-        };
-
-        toml-f = pkgs.toml-f.override {
-          buildType = "cmake";
-          inherit (self) test-drive;
-        };
-
-        dftd4 = pkgs.dftd4.override {
-          buildType = "cmake";
-          inherit (self) mstore mctc-lib multicharge;
-        };
-
-        jonquil = pkgs.jonquil.override {
-          buildType = "cmake";
-          inherit (self) toml-f test-drive;
-        };
-
-        mstore = pkgs.mstore.override {
-          buildType = "cmake";
-          inherit (self) mctc-lib;
-        };
-
-        multicharge = pkgs.multicharge.override {
-          buildType = "cmake";
-          inherit (self) mctc-lib mstore;
-        };
-
-        test-drive = pkgs.test-drive.override { buildType = "cmake"; };
-
-        simple-dftd3 = pkgs.simple-dftd3.override {
-          buildType = "cmake";
-          inherit (self) mctc-lib mstore toml-f;
-        };
-
-        tblite = pkgs.tblite.override {
-          buildType = "cmake";
-          inherit (self)
-            mctc-lib
-            mstore
-            toml-f
-            multicharge
-            dftd4
-            simple-dftd3
-            ;
-        };
-
-        sirius = pkgs.sirius.override {
-          inherit (self)
-            mctc-lib
-            toml-f
-            multicharge
-            dftd4
-            simple-dftd3
-            ;
-        };
-      });
-    in
-    grimmeCmake.callPackage ../applications/science/chemistry/cp2k/default.nix {
-      libxc = pkgs.libxc_7;
-    };
+  cp2k = callPackage ../by-name/cp/cp2k/package.nix {
+    libxc = pkgs.libxc_7;
+  };
 
   ### SCIENCE/GEOMETRY