fix bug in abaus/scf

pxlxingliang · Nov 5, 2024 · 8d72c08 · 8d72c08
1 parent c3bf5bd
commit 8d72c08
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py
@@ -623,7 +623,7 @@ def get_frame_from_stru(fname):
     data["orig"] = np.zeros(3)
     data["spins"] = np.array([magmom])
     if len(move) > 0:
-        data["move"] = move[np.newaxis, :, :]
+        data["move"] = np.array([move])
 
     return data