Update utils.py

deepmodeling · Mar 19, 2024 · b13e1fd · b13e1fd
1 parent adc08a3
commit b13e1fd
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/utils.py b/src/utils.py
@@ -64,7 +64,7 @@ def process_one(cif, atom_types, wyck_types, n_max, tol=0.01):
       A: atom types
       W: wyckoff letters
     """
-    crystal = Structure.from_str(cif, fmt='cif')
+    crystal = Structure.from_str(cif, fmt='cif', primitive=True)
     spga = SpacegroupAnalyzer(crystal, symprec=tol)
     crystal = spga.get_refined_structure()
     c = pyxtal()