fix bugs

deepmodeling · May 24, 2022 · 31438f0 · 31438f0
1 parent 576c44b
commit 31438f0
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
@@ -157,11 +157,11 @@ def to_labeled_system(self, data, *args, **kwargs):
                 vol = structure.get_volume()
                 # results['stress'] = data["virials"][ii] / (v_pref * vol)
                 results['stress'] = -data["virials"][ii] / vol
+                structure.info['virials'] = data["virials"][ii]
 
             structure.calc = SinglePointCalculator(structure, **results)
             structure.info['energy'] = data["energies"][ii]
             structure.info['forces'] = data["forces"][ii]
-            structure.info['virials'] = data["virials"][ii]
             structures.append(structure)
 
         return structures