Update ase.py

Signed-off-by: C. Thang Nguyen <[email protected]>
thangckt · Apr 4, 2024 · 4a07590 · 4a07590
1 parent f0febca
commit 4a07590
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
@@ -96,7 +96,7 @@ def from_labeled_system(self, atoms: "ase.Atoms", **kwargs) -> dict:
             "forces": np.array([forces]),
         }
         try:
-            stress = atoms.get_stress(False)
+            stress = atoms.get_stress(voigt=False)  ## not use Voigt notation -> return 3x3 matrix
         except PropertyNotImplementedError:
             pass
         else: