ensure Geometry.save works with strings

molmod · Oct 9, 2024 · d78f611 · d78f611
1 parent dd0a55f
commit d78f611
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Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/psiflow/geometry.py b/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())
 

diff --git a/tests/test_data.py b/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")