From 0e592e18230d393af62dc54a946237ecaae582bf Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 15:58:38 +0200
Subject: [PATCH 01/17] libxc: add option to have multiple versions, introduce
 libxc_7

---
 pkgs/by-name/li/libxc/package.nix | 12 ++++++++++--
 pkgs/top-level/all-packages.nix   |  2 ++
 2 files changed, 12 insertions(+), 2 deletions(-)

diff --git a/pkgs/by-name/li/libxc/package.nix b/pkgs/by-name/li/libxc/package.nix
index 29af5687a171..81e1224b31e2 100644
--- a/pkgs/by-name/li/libxc/package.nix
+++ b/pkgs/by-name/li/libxc/package.nix
@@ -5,17 +5,25 @@
   cmake,
   gfortran,
   perl,
+  version ? "6.2.2",
 }:
 
+let
+  versionHashes = {
+    "6.2.2" = "sha256-JYhuyW95I7Q0edLIe7H//+ej5vh6MdAGxXjmNxDMuhQ=";
+    "7.0.0" = "sha256-mGyGtKDurOrSS0AYrtwhF62pJGPBLbPPNBgFV7fyyug=";
+  };
+
+in
 stdenv.mkDerivation rec {
   pname = "libxc";
-  version = "6.2.2";
+  inherit version;
 
   src = fetchFromGitLab {
     owner = "libxc";
     repo = "libxc";
     rev = version;
-    hash = "sha256-JYhuyW95I7Q0edLIe7H//+ej5vh6MdAGxXjmNxDMuhQ=";
+    hash = versionHashes."${version}";
   };
 
   # Timeout increase has already been included upstream in master.
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 04521e6c4eab..31feafa9b7b4 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -14524,6 +14524,8 @@ with pkgs;
 
   avogadro2 = libsForQt5.callPackage ../applications/science/chemistry/avogadro2 { };
 
+  libxc_7 = pkgs.libxc.override { version = "7.0.0"; };
+
   molbar = with python3Packages; toPythonApplication molbar;
 
   nwchem = callPackage ../applications/science/chemistry/nwchem {

From 802c93063f52e6e4e42b850889fe4a15c3fba423 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:00:15 +0200
Subject: [PATCH 02/17] test-drive: add option to build with cmake in addition
 to meson

---
 pkgs/by-name/te/test-drive/cmake.patch | 13 +++++++++++++
 pkgs/by-name/te/test-drive/package.nix | 21 ++++++++++++++++++---
 2 files changed, 31 insertions(+), 3 deletions(-)
 create mode 100644 pkgs/by-name/te/test-drive/cmake.patch

diff --git a/pkgs/by-name/te/test-drive/cmake.patch b/pkgs/by-name/te/test-drive/cmake.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/by-name/te/test-drive/cmake.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/by-name/te/test-drive/package.nix b/pkgs/by-name/te/test-drive/package.nix
index 71c7634c8808..4d70c4ea0629 100644
--- a/pkgs/by-name/te/test-drive/package.nix
+++ b/pkgs/by-name/te/test-drive/package.nix
@@ -3,11 +3,20 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   mesonEmulatorHook,
 }:
 
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
 stdenv.mkDerivation rec {
   pname = "test-drive";
   version = "0.5.0";
@@ -19,14 +28,20 @@ stdenv.mkDerivation rec {
     hash = "sha256-xRx8ErIN9xjxZt/nEsdIQkIGFRltuELdlI8lXA+M030=";
   };
 
+  patches = [
+    # Fix wrong generation of package config include paths
+    ./cmake.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
+  ]
+  ++ lib.optionals (buildType == "meson") [
     meson
     ninja
   ]
-  ++ lib.optionals (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) [
-    mesonEmulatorHook
-  ];
+  ++ lib.optional (buildType == "cmake") cmake
+  ++ lib.optional (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) mesonEmulatorHook;
 
   mesonAutoFeatures = "auto";
 

From e4c3de5e927d4ef582eb9dad1ffb6ef52147e8e1 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:01:01 +0200
Subject: [PATCH 03/17] toml-f: add option to build with cmake in addition to
 meson

---
 pkgs/by-name/to/toml-f/cmake.patch | 13 +++++++++++++
 pkgs/by-name/to/toml-f/package.nix | 25 +++++++++++++++++++++++--
 2 files changed, 36 insertions(+), 2 deletions(-)
 create mode 100644 pkgs/by-name/to/toml-f/cmake.patch

diff --git a/pkgs/by-name/to/toml-f/cmake.patch b/pkgs/by-name/to/toml-f/cmake.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/by-name/to/toml-f/cmake.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/by-name/to/toml-f/package.nix b/pkgs/by-name/to/toml-f/package.nix
index 28de929377f0..9b82c4ce6f57 100644
--- a/pkgs/by-name/to/toml-f/package.nix
+++ b/pkgs/by-name/to/toml-f/package.nix
@@ -3,12 +3,21 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   pkg-config,
   test-drive,
 }:
 
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
 stdenv.mkDerivation rec {
   pname = "toml-f";
   version = "0.4.2";
@@ -20,12 +29,20 @@ stdenv.mkDerivation rec {
     hash = "sha256-+cac4rUNpd2w3yBdH1XoCKdJ9IgOHZioZg8AhzGY0FE=";
   };
 
+  patches = [
+    # Fix wrong generation of package config include paths
+    ./cmake.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
     meson
     ninja
-    pkg-config
-  ];
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [ test-drive ];
 
@@ -34,6 +51,10 @@ stdenv.mkDerivation rec {
     "dev"
   ];
 
+  cmakeFlags = [
+    "-Dtest-drive_DIR=${test-drive}"
+  ];
+
   # tftest-build fails on aarch64-linux
   doCheck = !stdenv.hostPlatform.isAarch64;
 

From 13f7c95c42905f9edb8d66486363873035240ff3 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:01:22 +0200
Subject: [PATCH 04/17] jonquil: init at 0.3.0

---
 pkgs/by-name/jo/jonquil/cmake.patch | 13 ++++++
 pkgs/by-name/jo/jonquil/package.nix | 71 +++++++++++++++++++++++++++++
 2 files changed, 84 insertions(+)
 create mode 100644 pkgs/by-name/jo/jonquil/cmake.patch
 create mode 100644 pkgs/by-name/jo/jonquil/package.nix

diff --git a/pkgs/by-name/jo/jonquil/cmake.patch b/pkgs/by-name/jo/jonquil/cmake.patch
new file mode 100644
index 000000000000..b622a171d479
--- /dev/null
+++ b/pkgs/by-name/jo/jonquil/cmake.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index b2d3c73..00eb732 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=/@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/by-name/jo/jonquil/package.nix b/pkgs/by-name/jo/jonquil/package.nix
new file mode 100644
index 000000000000..6a117cb74fba
--- /dev/null
+++ b/pkgs/by-name/jo/jonquil/package.nix
@@ -0,0 +1,71 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  buildType ? "meson",
+  meson,
+  ninja,
+  cmake,
+  pkg-config,
+  test-drive,
+  toml-f,
+}:
+
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
+stdenv.mkDerivation rec {
+  pname = "jonquil";
+  version = "0.3.0";
+
+  src = fetchFromGitHub {
+    owner = "toml-f";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-2JCTHA0nyA7xE0IA+LNrEAulHU2eIbNRvFGQ7YSQMRE=";
+  };
+
+  patches = [
+    # Fix wrong generation of package config include paths
+    ./cmake.patch
+  ];
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
+
+  buildInputs = [
+    test-drive
+  ];
+
+  propagatedBuildInputs = [
+    toml-f
+  ];
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  meta = with lib; {
+    description = "JSON parser on top of TOML implementation";
+    license = with licenses; [
+      asl20
+      mit
+    ];
+    homepage = "https://github.com/toml-f/jonquil";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 734dae1f8b77ab51841688fabe60e07324ccc7fb Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:06:49 +0200
Subject: [PATCH 05/17] mctc-lib: 0.4.1 -> 0.4.2

---
 pkgs/by-name/mc/mctc-lib/cmake.patch | 29 ++++++++++++++++++++++
 pkgs/by-name/mc/mctc-lib/meson.patch | 37 ++++++++++++++++++++++++++++
 pkgs/by-name/mc/mctc-lib/package.nix | 22 ++++++++++++-----
 3 files changed, 82 insertions(+), 6 deletions(-)
 create mode 100644 pkgs/by-name/mc/mctc-lib/cmake.patch
 create mode 100644 pkgs/by-name/mc/mctc-lib/meson.patch

diff --git a/pkgs/by-name/mc/mctc-lib/cmake.patch b/pkgs/by-name/mc/mctc-lib/cmake.patch
new file mode 100644
index 000000000000..e4bd894f2369
--- /dev/null
+++ b/pkgs/by-name/mc/mctc-lib/cmake.patch
@@ -0,0 +1,29 @@
+diff --git a/config/template.cmake b/config/template.cmake
+index 2b3abcbb..59fcd728 100644
+--- a/config/template.cmake
++++ b/config/template.cmake
+@@ -8,9 +8,7 @@ if(NOT TARGET "@PROJECT_NAME@::@PROJECT_NAME@")
+ 
+   include(CMakeFindDependencyMacro)
+ 
+-  if(NOT TARGET "OpenMP::OpenMP_Fortran" AND "@PROJECT_NAME@_WITH_OpenMP")
+-    find_dependency("OpenMP")
+-  endif()
++  find_dependency("OpenMP")
+ 
+   if(NOT TARGET "toml-f::toml-f" AND "@PROJECT_NAME@_WITH_JSON")
+     find_dependency("toml-f")
+diff --git a/config/template.pc b/config/template.pc
+index 84c3498c..2da50191 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+-prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++prefix=@CMAKE_INSTALL_PREFIX@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/by-name/mc/mctc-lib/meson.patch b/pkgs/by-name/mc/mctc-lib/meson.patch
new file mode 100644
index 000000000000..d6b38d9c2fe8
--- /dev/null
+++ b/pkgs/by-name/mc/mctc-lib/meson.patch
@@ -0,0 +1,37 @@
+diff --git a/config/meson.build b/config/meson.build
+index f54857ee..aaafdb03 100644
+--- a/config/meson.build
++++ b/config/meson.build
+@@ -56,9 +56,12 @@ jonquil_dep = dependency(
+   'jonquil',
+   required: get_option('json'),
+   fallback: ['jonquil','jonquil_dep'],
+-  default_options: [
+-    'default_library=static',
+-  ],
+-  static: get_option('default_library') != 'dynamic',
+ )
+ lib_deps += jonquil_dep
++
++tomlf_dep = dependency(
++  'toml-f',
++  required: get_option('json'),
++  fallback: ['toml-f','toml-f_dep'],
++)
++lib_deps += tomlf_dep
+diff --git a/meson.build b/meson.build
+index 16797c47..6e5290d9 100644
+--- a/meson.build
++++ b/meson.build
+@@ -25,11 +25,6 @@ project(
+ )
+ install = not (meson.is_subproject() and get_option('default_library') == 'static')
+ 
+-# Check for specific unsupported meson versions
+-if meson.version().version_compare('==1.8.0')
+-  error('Meson version 1.8.0 has a known issue — please use any other version ≥ 0.55.0')
+-endif
+-
+ # General configuration information
+ lib_deps = []
+ subdir('config')
diff --git a/pkgs/by-name/mc/mctc-lib/package.nix b/pkgs/by-name/mc/mctc-lib/package.nix
index 2f85e6912070..b9cd86658d22 100644
--- a/pkgs/by-name/mc/mctc-lib/package.nix
+++ b/pkgs/by-name/mc/mctc-lib/package.nix
@@ -7,29 +7,39 @@
   ninja,
   pkg-config,
   python3,
-  json-fortran,
+  toml-f,
+  jonquil,
 }:
 
 stdenv.mkDerivation rec {
   pname = "mctc-lib";
-  version = "0.4.1";
+  version = "0.4.2";
 
   src = fetchFromGitHub {
     owner = "grimme-lab";
     repo = "mctc-lib";
     rev = "v${version}";
-    hash = "sha256-AMRHvzL6CUPItCs07LLOB6Al3yfs8WgrPKRhuNbXiGw=";
+    hash = "sha256-Qd7mpNE23Z+LuiUwhUzfVzVZEQ+sdnkxMm+W7Hlrss4=";
   };
 
+  patches = [
+    # Allow dynamically linked jonquil as dependency. That then additionally
+    # requires linking in toml-f
+    ./meson.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
-    meson
-    ninja
     pkg-config
     python3
+    meson
+    ninja
   ];
 
-  buildInputs = [ json-fortran ];
+  buildInputs = [
+    toml-f
+    jonquil
+  ];
 
   outputs = [
     "out"

From 67f14b24ee0e4ab74aba0debba6d51c1be6ee3d9 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:07:38 +0200
Subject: [PATCH 06/17] mctc-lib: add option to build with cmake in addition to
 meson

---
 pkgs/by-name/mc/mctc-lib/package.nix | 18 ++++++++++++++++--
 1 file changed, 16 insertions(+), 2 deletions(-)

diff --git a/pkgs/by-name/mc/mctc-lib/package.nix b/pkgs/by-name/mc/mctc-lib/package.nix
index b9cd86658d22..62d9814ecd10 100644
--- a/pkgs/by-name/mc/mctc-lib/package.nix
+++ b/pkgs/by-name/mc/mctc-lib/package.nix
@@ -3,14 +3,23 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   pkg-config,
   python3,
   toml-f,
   jonquil,
 }:
 
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
 stdenv.mkDerivation rec {
   pname = "mctc-lib";
   version = "0.4.2";
@@ -26,18 +35,23 @@ stdenv.mkDerivation rec {
     # Allow dynamically linked jonquil as dependency. That then additionally
     # requires linking in toml-f
     ./meson.patch
+
+    # Fix wrong generation of package config include paths
+    ./cmake.patch
   ];
 
   nativeBuildInputs = [
     gfortran
     pkg-config
     python3
+  ]
+  ++ lib.optionals (buildType == "meson") [
     meson
     ninja
-  ];
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [
-    toml-f
     jonquil
   ];
 

From e2444c92c9d528a0663bda5dd7316398f46ef489 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:08:54 +0200
Subject: [PATCH 07/17] mstore: add option to build with cmake in addition to
 meson

---
 pkgs/by-name/ms/mstore/package.nix     | 23 ++++++++++++++++++++---
 pkgs/by-name/ms/mstore/pkgconfig.patch | 13 +++++++++++++
 2 files changed, 33 insertions(+), 3 deletions(-)
 create mode 100644 pkgs/by-name/ms/mstore/pkgconfig.patch

diff --git a/pkgs/by-name/ms/mstore/package.nix b/pkgs/by-name/ms/mstore/package.nix
index 725a0a5d3cac..0507fc6222b3 100644
--- a/pkgs/by-name/ms/mstore/package.nix
+++ b/pkgs/by-name/ms/mstore/package.nix
@@ -3,13 +3,22 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   pkg-config,
   python3,
   mctc-lib,
 }:
 
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
 stdenv.mkDerivation rec {
   pname = "mstore";
   version = "0.3.0";
@@ -21,13 +30,21 @@ stdenv.mkDerivation rec {
     hash = "sha256-zfrxdrZ1Um52qTRNGJoqZNQuHhK3xM/mKfk0aBLrcjw=";
   };
 
+  patches = [
+    # Fix wrong generation of package config include paths
+    ./pkgconfig.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
-    meson
-    ninja
     pkg-config
     python3
-  ];
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [ mctc-lib ];
 
diff --git a/pkgs/by-name/ms/mstore/pkgconfig.patch b/pkgs/by-name/ms/mstore/pkgconfig.patch
new file mode 100644
index 000000000000..54eb2c267670
--- /dev/null
+++ b/pkgs/by-name/ms/mstore/pkgconfig.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 800947d..d388699 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@

From 7834ece92e7c33c202006d73c0ef1e5037a584f2 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:09:51 +0200
Subject: [PATCH 08/17] multicharge: add option to build with cmake in addition
 to meson

---
 pkgs/by-name/mu/multicharge/package.nix     | 25 ++++++++++++++++++---
 pkgs/by-name/mu/multicharge/pkgconfig.patch | 13 +++++++++++
 2 files changed, 35 insertions(+), 3 deletions(-)
 create mode 100644 pkgs/by-name/mu/multicharge/pkgconfig.patch

diff --git a/pkgs/by-name/mu/multicharge/package.nix b/pkgs/by-name/mu/multicharge/package.nix
index bd06e5bdc605..b5298015d4e1 100644
--- a/pkgs/by-name/mu/multicharge/package.nix
+++ b/pkgs/by-name/mu/multicharge/package.nix
@@ -3,8 +3,10 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   pkg-config,
   python3,
   blas,
@@ -14,6 +16,12 @@
 }:
 
 assert !blas.isILP64 && !lapack.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
 
 stdenv.mkDerivation rec {
   pname = "multicharge";
@@ -26,17 +34,28 @@ stdenv.mkDerivation rec {
     hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ=";
   };
 
+  patches = [
+    # Fix wrong generation of package config include paths
+    ./pkgconfig.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
-    meson
-    ninja
     pkg-config
     python3
-  ];
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [
     blas
     lapack
+  ];
+
+  propagatedBuildInputs = [
     mctc-lib
     mstore
   ];
diff --git a/pkgs/by-name/mu/multicharge/pkgconfig.patch b/pkgs/by-name/mu/multicharge/pkgconfig.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/by-name/mu/multicharge/pkgconfig.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@

From 9eeef143e26cc42e7b853ed51f82910508885857 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:10:34 +0200
Subject: [PATCH 09/17] simple-dftd3: add option to build with cmake in
 addition to meson

---
 .../chemistry/simple-dftd3/cmake.patch        | 13 +++++++++++
 .../chemistry/simple-dftd3/default.nix        | 23 +++++++++++++++++--
 2 files changed, 34 insertions(+), 2 deletions(-)
 create mode 100644 pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch

diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch b/pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
index ac2d3b1b8b9e..739bf260cd37 100644
--- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
@@ -5,14 +5,22 @@
   gfortran,
   meson,
   ninja,
+  cmake,
   pkg-config,
   mctc-lib,
   mstore,
   toml-f,
   blas,
+  buildType ? "meson",
 }:
 
 assert !blas.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
 
 stdenv.mkDerivation rec {
   pname = "simple-dftd3";
@@ -25,12 +33,19 @@ stdenv.mkDerivation rec {
     hash = "sha256-c4xctcMcPQ70ippqbwtinygmnZ5en6ZGF5/v0ZWtzys=";
   };
 
+  patches = [
+    ./cmake.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
     meson
     ninja
-    pkg-config
-  ];
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [
     mctc-lib
@@ -44,6 +59,10 @@ stdenv.mkDerivation rec {
     "dev"
   ];
 
+  cmakeFlags = [
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ];
+
   doCheck = true;
   preCheck = ''
     export OMP_NUM_THREADS=2

From 8baef2b0a492a23f47bd6f2dacec0109ea04395c Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:12:02 +0200
Subject: [PATCH 10/17] dftd4: add option to build with cmake in addition to
 meson

---
 pkgs/by-name/df/dftd4/cmake.patch | 13 +++++++++++++
 pkgs/by-name/df/dftd4/package.nix | 28 +++++++++++++++++++++++++---
 2 files changed, 38 insertions(+), 3 deletions(-)
 create mode 100644 pkgs/by-name/df/dftd4/cmake.patch

diff --git a/pkgs/by-name/df/dftd4/cmake.patch b/pkgs/by-name/df/dftd4/cmake.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/by-name/df/dftd4/cmake.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@
diff --git a/pkgs/by-name/df/dftd4/package.nix b/pkgs/by-name/df/dftd4/package.nix
index e3e54eba9c6b..e77583857422 100644
--- a/pkgs/by-name/df/dftd4/package.nix
+++ b/pkgs/by-name/df/dftd4/package.nix
@@ -2,7 +2,10 @@
   stdenv,
   lib,
   fetchFromGitHub,
+  fetchpatch,
   gfortran,
+  buildType ? "meson",
+  cmake,
   meson,
   ninja,
   pkg-config,
@@ -15,6 +18,12 @@
 }:
 
 assert !blas.isILP64 && !lapack.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
 
 stdenv.mkDerivation rec {
   pname = "dftd4";
@@ -30,24 +39,37 @@ stdenv.mkDerivation rec {
   patches = [
     # Make sure fortran headers are installed directly in /include
     ./fortran-module-dir.patch
+
+    # Fix wrong generation of package config include paths
+    ./cmake.patch
   ];
 
   nativeBuildInputs = [
     gfortran
-    meson
-    ninja
     pkg-config
     python3
-  ];
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
 
   buildInputs = [
     blas
     lapack
+  ];
+
+  propagatedBuildInputs = [
     mctc-lib
     mstore
     multicharge
   ];
 
+  cmakeFlags = [
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ];
+
   outputs = [
     "out"
     "dev"

From a997ac0dc22d4b06565f5cba8bc2fa488cac7375 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:14:43 +0200
Subject: [PATCH 11/17] sirius: 7.6.2 -> unstable-2025-07-23

---
 pkgs/by-name/si/sirius/package.nix | 20 +++++++++++++++++---
 1 file changed, 17 insertions(+), 3 deletions(-)

diff --git a/pkgs/by-name/si/sirius/package.nix b/pkgs/by-name/si/sirius/package.nix
index 826e1638dfaa..a7636abc3483 100644
--- a/pkgs/by-name/si/sirius/package.nix
+++ b/pkgs/by-name/si/sirius/package.nix
@@ -22,6 +22,12 @@
   boost,
   eigen,
   libvdwxc,
+  dftd4,
+  simple-dftd3,
+  mctc-lib,
+  jonquil,
+  toml-f,
+  multicharge,
   enablePython ? false,
   pythonPackages ? null,
   llvmPackages,
@@ -47,13 +53,13 @@ assert enablePython -> pythonPackages != null;
 
 stdenv.mkDerivation rec {
   pname = "SIRIUS";
-  version = "7.6.2";
+  version = "7.8.0-unstable-2025-07-23";
 
   src = fetchFromGitHub {
     owner = "electronic-structure";
     repo = "SIRIUS";
-    rev = "v${version}";
-    hash = "sha256-A3WiEzo2ianxdF9HMZN9cT0lFosToGEHh0o6uBSAYqU=";
+    rev = "258c8c6543af0350ac002a52fbe18221ea275590";
+    hash = "sha256-HHt3iw3muIGz86NmI9p6yuv7jrXoiz/83qTTueU7Lpk=";
   };
 
   outputs = [
@@ -84,6 +90,12 @@ stdenv.mkDerivation rec {
     boost
     eigen
     libvdwxc
+    jonquil
+    simple-dftd3
+    dftd4
+    mctc-lib
+    toml-f
+    multicharge
   ]
   ++ lib.optionals (gpuBackend == "cuda") [
     cudaPackages.cuda_cudart
@@ -131,6 +143,8 @@ stdenv.mkDerivation rec {
     "-DSIRIUS_USE_VDWXC=ON"
     "-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"
     "-DSIRIUS_USE_OPENMP=ON"
+    "-DSIRIUS_USE_DFTD3=ON"
+    "-DSIRIUS_USE_DFTD4=ON"
     "-DBUILD_TESTING=ON"
   ]
   ++ lib.optionals (gpuBackend == "cuda") [

From a125985c79e7af80f6af755ea7d565930892f99d Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:15:55 +0200
Subject: [PATCH 12/17] tblite: add option to build with cmake in addition to
 meson

---
 .../science/chemistry/tblite/default.nix      | 33 +++++++++++++++++--
 .../science/chemistry/tblite/pkgconfig.patch  | 13 ++++++++
 2 files changed, 44 insertions(+), 2 deletions(-)
 create mode 100644 pkgs/development/libraries/science/chemistry/tblite/pkgconfig.patch

diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix
index 860a9f55d42f..9058a36df8a8 100644
--- a/pkgs/development/libraries/science/chemistry/tblite/default.nix
+++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix
@@ -3,8 +3,10 @@
   lib,
   fetchFromGitHub,
   gfortran,
+  buildType ? "meson",
   meson,
   ninja,
+  cmake,
   pkg-config,
   blas,
   lapack,
@@ -17,6 +19,12 @@
 }:
 
 assert !blas.isILP64 && !lapack.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
 
 stdenv.mkDerivation rec {
   pname = "tblite";
@@ -29,11 +37,23 @@ stdenv.mkDerivation rec {
     hash = "sha256-KV2fxB+SF4LilN/87YCvxUt4wsY4YyIV4tqnn+3/0oI=";
   };
 
+  patches = [
+    ./0001-fix-multicharge-dep-needed-for-static-compilation.patch
+
+    # Fix wrong paths in pkg-config file
+    ./pkgconfig.patch
+  ];
+
   nativeBuildInputs = [
     gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
     meson
     ninja
-    pkg-config
+  ]
+  ++ lib.optionals (buildType == "cmake") [
+    cmake
   ];
 
   buildInputs = [
@@ -52,7 +72,16 @@ stdenv.mkDerivation rec {
     "dev"
   ];
 
-  doCheck = true;
+  checkInputs = [
+    python3
+  ];
+
+  checkFlags = [
+    "-j1" # Tests hang when multiple are run in parallel
+  ];
+
+  doCheck = buildType == "meson";
+
   preCheck = ''
     export OMP_NUM_THREADS=2
   '';
diff --git a/pkgs/development/libraries/science/chemistry/tblite/pkgconfig.patch b/pkgs/development/libraries/science/chemistry/tblite/pkgconfig.patch
new file mode 100644
index 000000000000..00c7e907733b
--- /dev/null
+++ b/pkgs/development/libraries/science/chemistry/tblite/pkgconfig.patch
@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@

From 883f0b4a82fb62468fe25299ac8cf15d5175a086 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Thu, 31 Jul 2025 13:43:07 +0200
Subject: [PATCH 13/17] tblite: 0.4.0 -> 0.5.0

---
 .../libraries/science/chemistry/tblite/default.nix     | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix
index 9058a36df8a8..d15613089a6f 100644
--- a/pkgs/development/libraries/science/chemistry/tblite/default.nix
+++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix
@@ -16,6 +16,7 @@
   multicharge,
   dftd4,
   simple-dftd3,
+  python3,
 }:
 
 assert !blas.isILP64 && !lapack.isILP64;
@@ -28,13 +29,13 @@ assert (
 
 stdenv.mkDerivation rec {
   pname = "tblite";
-  version = "0.4.0";
+  version = "0.5.0";
 
   src = fetchFromGitHub {
     owner = "tblite";
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-KV2fxB+SF4LilN/87YCvxUt4wsY4YyIV4tqnn+3/0oI=";
+    hash = "sha256-hePy/slEeM2o1gtrAbq/nkEUILa6oQjkD2ddDstQ2Zc=";
   };
 
   patches = [
@@ -44,6 +45,11 @@ stdenv.mkDerivation rec {
     ./pkgconfig.patch
   ];
 
+  # Python scripts in test subdirectories to run the tests
+  postPatch = ''
+    patchShebangs ./
+  '';
+
   nativeBuildInputs = [
     gfortran
     pkg-config

From d6426fb7ea83fd538dee3aed4b74eb6fc7fd2d60 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:16:40 +0200
Subject: [PATCH 14/17] greenx: initi at 2.2

---
 pkgs/by-name/gr/greenx/package.nix | 48 ++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)
 create mode 100644 pkgs/by-name/gr/greenx/package.nix

diff --git a/pkgs/by-name/gr/greenx/package.nix b/pkgs/by-name/gr/greenx/package.nix
new file mode 100644
index 000000000000..9123d6727590
--- /dev/null
+++ b/pkgs/by-name/gr/greenx/package.nix
@@ -0,0 +1,48 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  cmake,
+  pkg-config,
+  blas,
+  lapack,
+}:
+
+stdenv.mkDerivation rec {
+  pname = "greenx";
+  version = "2.2";
+
+  src = fetchFromGitHub {
+    owner = "nomad-coe";
+    repo = "greenx";
+    rev = "v${version}";
+    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
+  };
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+  ];
+
+  # Uses a hacky python setup run by cmake, which is hard to get running
+  doCheck = false;
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Library for Green’s function based electronic structure theory calculations";
+    license = [ licenses.asl20 ];
+    homepage = "https://github.com/nomad-coe/greenX";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 289f85a12f7a47265680af30cf4ea104d531ff61 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:17:20 +0200
Subject: [PATCH 15/17] openorbitaloptimizer: init at 0.1.0

---
 .../op/openorbitaloptimizer/package.nix       | 51 +++++++++++++++++++
 1 file changed, 51 insertions(+)
 create mode 100644 pkgs/by-name/op/openorbitaloptimizer/package.nix

diff --git a/pkgs/by-name/op/openorbitaloptimizer/package.nix b/pkgs/by-name/op/openorbitaloptimizer/package.nix
new file mode 100644
index 000000000000..a99733eb02e9
--- /dev/null
+++ b/pkgs/by-name/op/openorbitaloptimizer/package.nix
@@ -0,0 +1,51 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  cmake,
+  pkg-config,
+  armadillo,
+  blas,
+  lapack,
+}:
+
+stdenv.mkDerivation rec {
+  pname = "OpenOrbitalOptimizer";
+  version = "0.1.0";
+
+  src = fetchFromGitHub {
+    owner = "susilethola";
+    repo = "openorbitaloptimizer";
+    rev = "v${version}";
+    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
+  };
+
+  nativeBuildInputs = [
+    pkg-config
+    cmake
+    gfortran
+  ];
+
+  buildInputs = [
+    armadillo
+    blas
+    lapack
+  ];
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  # Uses a hacky python setup run by cmake, which is hard to get running
+  doCheck = false;
+
+  meta = with lib; {
+    description = "Common orbital optimisation algorithms for quantum chemistry";
+    license = [ licenses.mpl20 ];
+    homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From ba123555aaba1570f424970d1da48f29de2f7eff Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:18:57 +0200
Subject: [PATCH 16/17] cp2k: 2025.1 -> 2025.2, switch to cmake build

---
 pkgs/by-name/cp/cp2k/package.nix     | 209 ++++++++++-----------------
 pkgs/by-name/cp/cp2k/pkgconfig.patch |  14 ++
 pkgs/top-level/all-packages.nix      |  69 +++++++++
 3 files changed, 159 insertions(+), 133 deletions(-)
 create mode 100644 pkgs/by-name/cp/cp2k/pkgconfig.patch

diff --git a/pkgs/by-name/cp/cp2k/package.nix b/pkgs/by-name/cp/cp2k/package.nix
index 64229039b8ca..9a4b913e29a5 100644
--- a/pkgs/by-name/cp/cp2k/package.nix
+++ b/pkgs/by-name/cp/cp2k/package.nix
@@ -3,18 +3,19 @@
   stdenv,
   fetchFromGitHub,
   mpiCheckPhaseHook,
+  cmake,
   python3,
   gfortran,
   blas,
   lapack,
+  dbcsr,
   fftw,
   libint,
   libvori,
   libxc,
   dftd4,
-  mctc-lib,
-  mstore,
-  multicharge,
+  simple-dftd3,
+  tblite,
   mpi,
   gsl,
   scalapack,
@@ -30,6 +31,10 @@
   libvdwxc,
   spla,
   spfft,
+  trexio,
+  toml-f,
+  greenx,
+  gmp,
   enableElpa ? false,
   elpa,
   cudaPackages,
@@ -44,10 +49,9 @@
       "none"
   ),
   # Change to a value suitable for your target GPU.
-  # For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu
-  # and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
-  gpuVersion ? (if gpuBackend == "cuda" then "A100" else "Mi100"),
-  gpuArch ? (if gpuBackend == "cuda" then "sm_80" else "gfx908"),
+  # see https://github.com/cp2k/cp2k/blob/master/CMakeLists.txt#L433
+  hipTarget ? "gfx908",
+  cudaTarget ? "80",
 }:
 
 assert builtins.elem gpuBackend [
@@ -56,20 +60,15 @@ assert builtins.elem gpuBackend [
   "rocm"
 ];
 
-let
-  cp2kVersion = "psmp";
-  arch = "Linux-x86-64-gfortran";
-
-in
 stdenv.mkDerivation rec {
   pname = "cp2k";
-  version = "2025.1";
+  version = "2025.2";
 
   src = fetchFromGitHub {
     owner = "cp2k";
     repo = "cp2k";
-    tag = "v${version}";
-    hash = "sha256-04AFiEuv+EYubZVoYErQDdr9zipKlF7Gqy8DrUaYUMk=";
+    rev = "v${version}";
+    hash = "sha256-vfl5rCoFeGtYuZ7LcsVsESjKxFbN5IYDvBSzOqsd64w=";
     fetchSubmodules = true;
   };
 
@@ -77,10 +76,14 @@ stdenv.mkDerivation rec {
     # Remove the build command line from the source.
     # This avoids dependencies to .dev inputs
     ./remove-compiler-options.patch
+
+    # Fix pkg-config path generation
+    ./pkgconfig.patch
   ];
 
   nativeBuildInputs = [
     python3
+    cmake
     which
     makeWrapper
     pkg-config
@@ -95,15 +98,15 @@ stdenv.mkDerivation rec {
     libvori
     libxc
     dftd4
-    mctc-lib
-    mstore
-    multicharge
+    simple-dftd3
+    tblite
     libxsmm
     mpi
     spglib
     scalapack
     blas
     lapack
+    dbcsr
     plumed
     zlib
     hdf5-fortran
@@ -111,6 +114,10 @@ stdenv.mkDerivation rec {
     spla
     spfft
     libvdwxc
+    trexio
+    toml-f
+    greenx
+    gmp
   ]
   ++ lib.optional enableElpa elpa
   ++ lib.optionals (gpuBackend == "cuda") [
@@ -129,15 +136,6 @@ stdenv.mkDerivation rec {
   propagatedBuildInputs = [ (lib.getBin mpi) ];
   propagatedUserEnvPkgs = [ mpi ];
 
-  makeFlags = [
-    "ARCH=${arch}"
-    "VERSION=${cp2kVersion}"
-  ];
-
-  doCheck = gpuBackend == "none";
-
-  enableParallelBuilding = true;
-
   postPatch = ''
     patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
     substituteInPlace exts/build_dbcsr/Makefile \
@@ -145,121 +143,66 @@ stdenv.mkDerivation rec {
       --replace 'SHELL = /bin/sh' 'SHELL = bash'
   '';
 
-  configurePhase = ''
-    runHook preConfigure
-
-    cat > arch/${arch}.${cp2kVersion} << EOF
-    CC         = mpicc
-    CPP        =
-    FC         = mpif90
-    LD         = mpif90
-    AR         = ar -r
-    ${lib.strings.optionalString (gpuBackend == "cuda") ''
-      OFFLOAD_CC = nvcc
-      OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
-      OFFLOAD_TARGET = cuda
-      GPUVER = ${gpuVersion}
-      CXX = mpicxx
-      CXXFLAGS = -std=c++11 -fopenmp
-    ''}
-    ${lib.strings.optionalString (gpuBackend == "rocm") ''
-      GPUVER = ${gpuVersion}
-      OFFLOAD_CC = hipcc
-      OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}
-      OFFLOAD_TARGET = hip
-      CXX = mpicxx
-      CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__
-    ''}
-    DFLAGS     = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
-                 -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
-                 -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \
-                 -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \
-                 -D__DFTD4 \
-                 ${
-                   lib.strings.optionalString (
-                     gpuBackend == "cuda"
-                   ) "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"
-                 } \
-                 ${lib.strings.optionalString (
-                   gpuBackend == "rocm"
-                 ) "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
-    CFLAGS    = -fopenmp
-    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-                 -ftree-vectorize -funroll-loops -msse2 \
-                 -std=f2008 \
-                 -fopenmp -ftree-vectorize -funroll-loops \
-                   ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
-                 -I${lib.getDev libint}/include  \
-                 -I${lib.getDev sirius}/include/sirius \
-                 -I${lib.getDev libxc}/include \
-                 -I${lib.getDev dftd4}/include/dftd4 \
-                 -I${lib.getDev libxsmm}/include \
-                 -I${lib.getDev hdf5-fortran}/include \
-                 -fallow-argument-mismatch
-    LIBS       = -lfftw3 -lfftw3_threads \
-                 -lscalapack -lblas -llapack \
-                 -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
-                 -lint2 -lstdc++ -lvori \
-                 -lgomp -lpthread -lm \
-                 -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
-                 -lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
-                 -lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \
-                 -ldftd4 -lmstore -lmulticharge -lmctc-lib \
-                 ${
-                   lib.strings.optionalString (gpuBackend == "cuda") ''
-                     -L${cudaPackages.cuda_cudart}/lib/stubs/ \
-                     -lcudart -lnvrtc -lcuda -lcublas
-                   ''
-                 } \
-                 ${lib.strings.optionalString (
-                   gpuBackend == "rocm"
-                 ) "-lamdhip64 -lhipfft -lhipblas -lrocblas"}
-    LDFLAGS    = \$(FCFLAGS) \$(LIBS)
-    include ${plumed}/lib/plumed/src/lib/Plumed.inc
-    EOF
-
-    runHook postConfigure
-  '';
+  cmakeFlags = [
+    (lib.strings.cmakeBool "CP2K_USE_DFTD4" true)
+    (lib.strings.cmakeBool "CP2K_USE_TBLITE" true)
+    (lib.strings.cmakeBool "CP2K_USE_FFTW3" true)
+    (lib.strings.cmakeBool "CP2K_USE_HDF5" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBINT2" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBXC" true)
+    (lib.strings.cmakeBool "CP2K_USE_MPI" true)
+    (lib.strings.cmakeBool "CP2K_USE_VORI" true)
+    (lib.strings.cmakeBool "CP2K_USE_TREXIO" true)
+    (lib.strings.cmakeBool "CP2K_USE_SPGLIB" true)
+    (lib.strings.cmakeBool "CP2K_USE_SPLA" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBXSMM" true)
+    (lib.strings.cmakeBool "CP2K_USE_SIRIUS" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBVDWXC" true)
+    (lib.strings.cmakeBool "CP2K_USE_PLUMED" true)
+    (lib.strings.cmakeBool "CP2K_USE_GREENX" true)
+    (lib.strings.cmakeBool "CP2K_USE_ELPA" enableElpa)
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ]
+  ++ lib.optionals (gpuBackend == "rocm") [
+    (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "HIP")
+    (lib.strings.cmakeFeature "CMAKE_HIP_ARCHITECTURES" hipTarget)
+  ]
+  ++ lib.optionals (gpuBackend == "cuda") [
+    (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "CUDA")
+    (lib.strings.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaTarget)
+  ];
 
   nativeCheckInputs = [
     mpiCheckPhaseHook
   ];
 
-  checkPhase = ''
-    runHook preCheck
-
-    export CP2K_DATA_DIR=data
-    mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}
-
-    runHook postCheck
-  '';
-
-  installPhase = ''
-    runHook preInstall
-
-    mkdir -p $out/bin $out/share/cp2k
-
-    cp exe/${arch}/* $out/bin
-    rm $out/bin/*_unittest.*
-
-    for i in cp2k cp2k_shell graph; do
-      wrapProgram $out/bin/$i.${cp2kVersion} \
-        --set-default CP2K_DATA_DIR $out/share/cp2k
-    done
-
-    wrapProgram $out/bin/cp2k.popt \
-      --set-default CP2K_DATA_DIR $out/share/cp2k \
-      --set OMP_NUM_THREADS 1
-
-    cp -r data/* $out/share/cp2k
-
-    runHook postInstall
-  '';
-
   passthru = {
     inherit mpi;
   };
 
+  postInstall = ''
+    mkdir -p $out/share/cp2k
+    cp -r ../data/* $out/share/cp2k
+
+    for i in $out/bin/*; do
+      wrapProgram $i \
+        --set-default CP2K_DATA_DIR $out/share/cp2k \
+        --set-default OMP_NUM_THREADS 1
+    done
+  '';
+
+  doInstallCheck = gpuBackend == "none";
+
+  installCheckPhase = ''
+    runHook preInstallCheck
+
+    for TEST in $out/bin/{dbt_tas,dbt,libcp2k,parallel_rng_types,gx_ac}_unittest.psmp; do
+      mpirun -n 2 $TEST
+    done
+
+    runHook postInstallCheck
+  '';
+
   meta = {
     description = "Quantum chemistry and solid state physics program";
     homepage = "https://www.cp2k.org";
diff --git a/pkgs/by-name/cp/cp2k/pkgconfig.patch b/pkgs/by-name/cp/cp2k/pkgconfig.patch
new file mode 100644
index 000000000000..2194d3a97d01
--- /dev/null
+++ b/pkgs/by-name/cp/cp2k/pkgconfig.patch
@@ -0,0 +1,14 @@
+diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in
+index 618af55e28..8d08a51a0c 100644
+--- a/cmake/libcp2k.pc.in
++++ b/cmake/libcp2k.pc.in
+@@ -1,7 +1,7 @@
+ prefix="@CMAKE_INSTALL_PREFIX@"
+ exec_prefix="${prefix}"
+-libdir="${prefix}/@CMAKE_INSTALL_LIBDIR@"
+-includedir="${prefix}/@CMAKE_INSTALL_INCLUDEDIR@"
++libdir=CMAKE_INSTALL_FULL_LIBDIR@"
++includedir="@CMAKE_INSTALL_FULL_INCLUDEDIR@"
+ 
+ Name: @PROJECT_NAME@
+ Description: @CMAKE_PROJECT_DESCRIPTION@
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 31feafa9b7b4..bdeed6c21a21 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -14545,6 +14545,75 @@ 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 ../by-name/cp/cp2k/package.nix {
+      libxc = pkgs.libxc_7;
+    };
+
   ### SCIENCE/GEOMETRY
 
   ### SCIENCE/BENCHMARK

From dc215d0d4bf16b3f5d73c93b5bd08b02433c85e4 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Thu, 7 Aug 2025 12:13:00 +0200
Subject: [PATCH 17/17] cp2k: move from pkgs/by-name to pkgs/applications

nixpkgs-vet CI check demands to move CP2K out of the pkgs/by-name tree
---
 .../science/chemistry/cp2k/default.nix}                         | 0
 .../cp => applications/science/chemistry}/cp2k/pkgconfig.patch  | 0
 .../science/chemistry}/cp2k/remove-compiler-options.patch       | 0
 pkgs/top-level/all-packages.nix                                 | 2 +-
 4 files changed, 1 insertion(+), 1 deletion(-)
 rename pkgs/{by-name/cp/cp2k/package.nix => applications/science/chemistry/cp2k/default.nix} (100%)
 rename pkgs/{by-name/cp => applications/science/chemistry}/cp2k/pkgconfig.patch (100%)
 rename pkgs/{by-name/cp => applications/science/chemistry}/cp2k/remove-compiler-options.patch (100%)

diff --git a/pkgs/by-name/cp/cp2k/package.nix b/pkgs/applications/science/chemistry/cp2k/default.nix
similarity index 100%
rename from pkgs/by-name/cp/cp2k/package.nix
rename to pkgs/applications/science/chemistry/cp2k/default.nix
diff --git a/pkgs/by-name/cp/cp2k/pkgconfig.patch b/pkgs/applications/science/chemistry/cp2k/pkgconfig.patch
similarity index 100%
rename from pkgs/by-name/cp/cp2k/pkgconfig.patch
rename to pkgs/applications/science/chemistry/cp2k/pkgconfig.patch
diff --git a/pkgs/by-name/cp/cp2k/remove-compiler-options.patch b/pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch
similarity index 100%
rename from pkgs/by-name/cp/cp2k/remove-compiler-options.patch
rename to pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index bdeed6c21a21..2af02c3c9f28 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -14610,7 +14610,7 @@ with pkgs;
         };
       });
     in
-    grimmeCmake.callPackage ../by-name/cp/cp2k/package.nix {
+    grimmeCmake.callPackage ../applications/science/chemistry/cp2k/default.nix {
       libxc = pkgs.libxc_7;
     };