simple-dftd3, python3Packages.[pyscf, simple-dft3]: update and fix builds (#517332)

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 = [

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 = ''

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 {