push sheeet

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

@@ -0,0 +1,58 @@
+{
+  buildPythonPackage,
+  python,
+  simple-dftd3,
+  cffi,
+  numpy,
+  toml,
+  qcengine,
+  pyscf,
+  ase,
+  pytestCheckHook,
+}:
+
+buildPythonPackage {
+  format = "setuptools";
+  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/. \;
+  '';
+
+  pythonImportsCheck = [ "dftd3" ];
+  doCheck = true;
+
+  # Parameters need to be present in the python site packages directory, but they
+  # are originally only present in the fortran package. This is a consequence of
+  # building the python bindings separately from the fortran library.
+  postInstall = ''
+    ln -s ${simple-dftd3}/share/s-dftd3/parameters.toml $out/${python.sitePackages}/dftd3/.
+  '';
+}