ensure Geometry.save works with strings

Author: svandenhaute

psiflow/geometry.py

@@ -233,7 +233,7 @@ def save(self, path_xyz: Union[Path, str]):
         Args:
             path_xyz (Union[Path, str]): Path to save the XYZ file.
         """
-        path_xyz = psiflow.resolve_and_check(path_xyz)
+        path_xyz = psiflow.resolve_and_check(Path(path_xyz))
         with open(path_xyz, "w") as f:
             f.write(self.to_string())
 

tests/test_data.py

@@ -135,6 +135,7 @@ def test_geometry(tmp_path):
         assert state.identifier == state.identifier
 
     state.save(tmp_path / "geo.xyz")
+    state.save(str(tmp_path / "geo.xyz"))
     assert state == Geometry.load(tmp_path / "geo.xyz")