Using libxc with FHI-aims requires an additional keyword (#4254)

automatically add the override warning when using libxc

src/pymatgen/io/aims/inputs.py

@@ -607,6 +607,10 @@ def get_content(
                     content += self.get_aims_control_parameter_str(key, output_type, "%s")
             elif key == "vdw_correction_hirshfeld" and value:
                 content += self.get_aims_control_parameter_str(key, "", "%s")
+            elif key == "xc":
+                if "libxc" in value:
+                    content += self.get_aims_control_parameter_str("override_warning_libxc", ".true.", "%s")
+                content += self.get_aims_control_parameter_str(key, value, "%s")
             elif isinstance(value, bool):
                 content += self.get_aims_control_parameter_str(key, str(value).lower(), ".%s.")
             elif isinstance(value, tuple | list):

tests/io/aims/test_inputs.py

@@ -267,6 +267,7 @@ def test_aims_control_in(tmp_path: Path):
     with pytest.raises(ValueError, match="k-grid must be defined for periodic systems"):
         aims_control.write_file(si, directory=tmp_path, overwrite=True)
     aims_control["k_grid"] = [1, 1, 1]
+    aims_control["xc"] = "libxc LDA_X+LDA_C_PW"
 
     with pytest.raises(ValueError, match="control.in file already in "):
         aims_control.write_file(si, directory=tmp_path, overwrite=False)
@@ -276,7 +277,6 @@ def test_aims_control_in(tmp_path: Path):
 
     aims_control_from_dict = json.loads(json.dumps(aims_control.as_dict(), cls=MontyEncoder), cls=MontyDecoder)
     for key, val in aims_control.parameters.items():
-        print("\n\n", key, "\n", val, "\n", aims_control_from_dict[key], "\n\n")
         if key in ["output", "cubes"]:
             np.all(aims_control_from_dict[key] == val)
         assert aims_control_from_dict[key] == val