fix for primitive cells

pyiron · Aug 23, 2023 · b43de77 · b43de77
1 parent 0e6d435
commit b43de77
Showing 1 changed file with 7 additions and 3 deletions.
diff --git a/structuretoolkit/analyse/symmetry.py b/structuretoolkit/analyse/symmetry.py
@@ -357,9 +357,13 @@ def get_primitive_cell(
         new_structure = self._structure.copy()
         new_structure.cell = cell
         new_structure = new_structure[: len(indices)]
-        new_structure = structuretoolkit.common.helper.set_indices(
-            structure=new_structure, indices=indices
-        )
+        indices_dict = {
+            v: k
+            for k, v in structuretoolkit.common.helper.get_species_indices_dict(
+                structure=self._structure
+            ).items()
+        }
+        new_structure.symbols = [indices_dict[i] for i in indices]
         new_structure.positions = positions
         return new_structure