Merge pull request #284057 from sheepforce/dftd3-python

simple-dftd3: add python bindings

pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix

@@ -0,0 +1,42 @@
+{ buildPythonPackage
+, pkg-config
+, meson
+, simple-dftd3
+, cffi
+, numpy
+, toml
+, qcengine
+, pyscf
+, ase
+, pytestCheckHook
+}:
+
+buildPythonPackage {
+  inherit (simple-dftd3) pname version src meta;
+
+  # pytest is also required for installation, not only testing
+  nativeBuildInputs = [ pytestCheckHook ];
+
+  buildInputs = [ simple-dftd3 ];
+
+  propagatedBuildInputs = [
+    cffi
+    numpy
+    toml
+  ];
+
+  checkInputs = [
+    ase
+    qcengine
+    pyscf
+  ];
+
+  preConfigure = ''
+    cd python
+  '';
+
+  # The compiled CFFI is not placed correctly before pytest invocation
+  preCheck = ''
+    find . -name "_libdftd3*" -exec cp {} ./dftd3/. \;
+  '';
+}

pkgs/top-level/python-packages.nix

@@ -13278,6 +13278,10 @@ self: super: with self; {
 
   simplesat = callPackage ../development/python-modules/simplesat { };
 
+  simple-dftd3 = callPackage ../development/libraries/science/chemistry/simple-dftd3/python.nix {
+    inherit (pkgs) simple-dftd3;
+  };
+
   simple-di = callPackage ../development/python-modules/simple-di { };
 
   simple-rest-client = callPackage ../development/python-modules/simple-rest-client { };