Check atoms is Atoms, clearer exception

stfc · Nov 8, 2024 · d1d7e47 · d1d7e47
1 parent 93f75ef
commit d1d7e47
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/janus_core/processing/observables.py b/janus_core/processing/observables.py
@@ -180,7 +180,14 @@ def __call__(self, atoms: Atoms) -> list[float]:
         -------
         list[float]
             The stress components in GPa units.
+
+        Raises
+        ------
+        ValueError
+            If atoms is not an Atoms object.
         """
+        if not isinstance(atoms, Atoms):
+            raise ValueError("atoms should be an Atoms object")
         sliced_atoms = atoms[self.atoms_slice]
         # must be re-attached after slicing for get_stress
         sliced_atoms.calc = atoms.calc