From ed9857820a180eaea08886ea65395b8fce4e4842 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 17 Dec 2025 10:00:39 +0100
Subject: [PATCH 1/2] python3Packages.libxc: init at 7.0.0

---
 pkgs/by-name/li/libxc/python.nix   | 34 ++++++++++++++++++++++++++++++
 pkgs/top-level/python-packages.nix |  4 ++++
 2 files changed, 38 insertions(+)
 create mode 100644 pkgs/by-name/li/libxc/python.nix

diff --git a/pkgs/by-name/li/libxc/python.nix b/pkgs/by-name/li/libxc/python.nix
new file mode 100644
index 000000000000..86d9fb4aaace
--- /dev/null
+++ b/pkgs/by-name/li/libxc/python.nix
@@ -0,0 +1,34 @@
+{
+  buildPythonPackage,
+  lib,
+  libxc,
+  setuptools,
+  cmake,
+  numpy,
+}:
+
+buildPythonPackage {
+  inherit (libxc)
+    pname
+    version
+    src
+    patches
+    meta
+    nativeBuildInputs
+    ;
+
+  pyproject = true;
+
+  build-system = [
+    setuptools
+    cmake
+  ];
+
+  dependencies = [
+    numpy
+  ];
+
+  dontUseCmakeConfigure = true;
+
+  pythonImportsCheck = [ "pylibxc" ];
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index c9649073b073..81af92b20483 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -8655,6 +8655,10 @@ self: super: with self; {
 
   libvirt = callPackage ../development/python-modules/libvirt { inherit (pkgs) libvirt; };
 
+  libxc = callPackage ../by-name/li/libxc/python.nix {
+    libxc = pkgs.libxc_7;
+  };
+
   libxml2 =
     (toPythonModule (
       pkgs.libxml2.override {

From 990a5022f739d971fd8a5e02fbdadcd9170a1e85 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 19 Dec 2025 15:10:10 +0100
Subject: [PATCH 2/2] libxc: use upstream patch for cmake compatibility

---
 pkgs/by-name/li/libxc/package.nix | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/pkgs/by-name/li/libxc/package.nix b/pkgs/by-name/li/libxc/package.nix
index cfbdd693d154..4a70bc0610c3 100644
--- a/pkgs/by-name/li/libxc/package.nix
+++ b/pkgs/by-name/li/libxc/package.nix
@@ -2,6 +2,7 @@
   lib,
   stdenv,
   fetchFromGitLab,
+  fetchpatch,
   cmake,
   gfortran,
   perl,
@@ -26,6 +27,14 @@ stdenv.mkDerivation rec {
     hash = versionHashes."${version}";
   };
 
+  patches = [
+    # Fix build with newer CMake versions
+    (fetchpatch {
+      url = "https://gitlab.com/libxc/libxc/-/commit/450202adb8a3d698841dca853f2999b1befd932e.patch";
+      sha256 = "sha256-XDt7+TzszSu+X6/PS+T8Q9BP76+bAXC9FzkA6ueo/OA=";
+    })
+  ];
+
   # Timeout increase has already been included upstream in master.
   # Check upon updates if this can be removed.
   postPatch = ''
@@ -49,7 +58,6 @@ stdenv.mkDerivation rec {
   '';
 
   cmakeFlags = [
-    "-DCMAKE_POLICY_VERSION_MINIMUM=3.5"
     "-DENABLE_FORTRAN=ON"
     "-DBUILD_SHARED_LIBS=ON"
     "-DENABLE_XHOST=OFF"