Add work-around for disordered sites listing

#339
GEMDAT-repos · Nov 18, 2024 · 5b12ca2 · 5b12ca2
1 parent 6f8375e
commit 5b12ca2
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/src/gemdat/transitions.py b/src/gemdat/transitions.py
@@ -252,7 +252,10 @@ def occupancy(self) -> Structure:
         counts = counts / len(states)
         occupancies = dict(zip(unq, counts))
 
-        species = [{site.specie.name: occupancies.get(i, 0)} for i, site in enumerate(sites)]
+        species = [
+            {site.species.elements[0].name: occupancies.get(i, 0)}
+            for i, site in enumerate(sites)
+        ]
 
         return Structure(
             lattice=sites.lattice,