sort and flatten fixatoms_dof

litman90 · Nov 12, 2024 · 453efb1 · 453efb1
1 parent d42f693
commit 453efb1
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/ipi/inputs/motion/motion.py b/ipi/inputs/motion/motion.py
@@ -350,6 +350,7 @@ def fetch(self):
                 )
             else:
                 fixatoms_dof = fixatoms[:, np.newaxis] * 3 + np.array([0, 1, 2])
+        fixatoms_dof = np.sort(fixatoms_dof.flatten())
 
         if self.mode.fetch() == "replay":
             sc = Replay(