fix bugs

Author: PKUfjh

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