From b13e1fdb5c10a516c64b9534e89587ed07defc1a Mon Sep 17 00:00:00 2001
From: Zhendong Cao <49519744+zdcao121@users.noreply.github.com>
Date: Tue, 19 Mar 2024 10:17:43 +0800
Subject: [PATCH] Update utils.py

---
 src/utils.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/utils.py b/src/utils.py
index 3a4b563..1fda790 100644
--- 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()