From 439c1e89371cdd509456d095e6dcf954a1a76f44 Mon Sep 17 00:00:00 2001
From: "R. Ryantm" <ryantm-bot@ryantm.com>
Date: Wed, 29 Apr 2026 10:48:18 +0000
Subject: [PATCH 1/3] python3Packages.pyscf: 2.12.1-unstable-2026-03-21 ->
 2.13.0

---
 pkgs/development/python-modules/pyscf/default.nix | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix
index 06c78b371ff3..9028317762b5 100644
--- a/pkgs/development/python-modules/pyscf/default.nix
+++ b/pkgs/development/python-modules/pyscf/default.nix
@@ -24,7 +24,7 @@
 
 buildPythonPackage {
   pname = "pyscf";
-  version = "2.12.1-unstable-2026-03-21";
+  version = "2.13.0";
   format = "setuptools";
 
   src = fetchFromGitHub {

From f7d02531190f6e2f3155f7bbac5ee9a974031070 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 6 May 2026 16:45:07 +0200
Subject: [PATCH 2/3] simple-dftd3: 1.2.1 -> 1.3.2

---
 .../libraries/science/chemistry/simple-dftd3/default.nix      | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
index 5bc33c9d4fe2..1310bf160d8b 100644
--- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
@@ -24,13 +24,13 @@ assert (
 
 stdenv.mkDerivation rec {
   pname = "simple-dftd3";
-  version = "1.2.1";
+  version = "1.3.2";
 
   src = fetchFromGitHub {
     owner = "dftd3";
     repo = "simple-dftd3";
     tag = "v${version}";
-    hash = "sha256-c4xctcMcPQ70ippqbwtinygmnZ5en6ZGF5/v0ZWtzys=";
+    hash = "sha256-h9KFqZOfH7c7hntfL/C5WG9HVof64O4U1BNCCOuQhpA=";
   };
 
   patches = [

From d1bce9b3a9184d35582c56de924b17d364e780ac Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 6 May 2026 16:49:30 +0200
Subject: [PATCH 3/3] python3Packages.simple-dftd3: adapt python build to meson

---
 .../science/chemistry/simple-dftd3/python.nix | 21 +++++++++++++++----
 1 file changed, 17 insertions(+), 4 deletions(-)

diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix
index eb8b5a43d68c..9048ff6281ae 100644
--- a/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix
@@ -9,10 +9,13 @@
   pyscf,
   ase,
   pytestCheckHook,
+  meson-python,
+  meson,
+  setuptools,
+  pkg-config,
 }:
 
 buildPythonPackage {
-  format = "setuptools";
   inherit (simple-dftd3)
     pname
     version
@@ -20,12 +23,21 @@ buildPythonPackage {
     meta
     ;
 
-  # pytest is also required for installation, not only testing
-  nativeBuildInputs = [ pytestCheckHook ];
+  pyproject = true;
+
+  build-system = [
+    meson-python
+    setuptools
+  ];
+
+  nativeBuildInputs = [
+    pkg-config
+    meson
+  ];
 
   buildInputs = [ simple-dftd3 ];
 
-  propagatedBuildInputs = [
+  dependencies = [
     cffi
     numpy
     toml
@@ -35,6 +47,7 @@ buildPythonPackage {
     ase
     qcengine
     pyscf
+    pytestCheckHook
   ];
 
   preConfigure = ''