ValueError Modifications in VEC for

invalid elements ie Lr0
WMD-group · Aug 22, 2024 · 55ba0db · 55ba0db
1 parent f8b7a8a
commit 55ba0db
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 4 deletions.
diff --git a/smact/properties.py b/smact/properties.py
@@ -208,9 +208,7 @@ def get_element_valence(element: str) -> int:
             total_valence += stoich * valence
             total_stoich += stoich
         except TypeError:
-            print(
-                f"Calculation failed: No valence information for element {element}"
-            )
+            raise ValueError(f"No valence information for element {element}")
 
     if total_stoich == 0:
         return 0.0

diff --git a/smact/tests/test_core.py b/smact/tests/test_core.py
@@ -106,7 +106,7 @@ def test_valence_electron_count(self):
         with self.assertRaises(ValueError):
             valence_electron_count("Xx2O3")  # Xx is not a real element
 
-        with self.assertRaises(TypeError):
+        with self.assertRaises(ValueError):
             valence_electron_count("LrO")
 
     # ---------------- BUILDER ----------------