bugfix: add pbc information from ase atoms (#358)

njzjz · web-flow · commit c9deb10bc93b · 2022-09-27T08:59:28.000+08:00
diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
@@ -46,6 +46,7 @@ def from_system(self, atoms: "ase.Atoms", **kwargs) -> dict:
             'cells': np.array([cells]).astype('float32'),
             'coords': np.array([coords]).astype('float32'),
             'orig': np.zeros(3),
+            'nopbc': not np.any(atoms.get_pbc()),
         }
         return info_dict
 

Original file line number	Diff line number	Diff line change
`@@ -46,6 +46,7 @@ def from_system(self, atoms: "ase.Atoms", **kwargs) -> dict:`
`46`	`46`	`'cells': np.array([cells]).astype('float32'),`
`47`	`47`	`'coords': np.array([coords]).astype('float32'),`
`48`	`48`	`'orig': np.zeros(3),`
	`49`	`+ 'nopbc': not np.any(atoms.get_pbc()),`
`49`	`50`	`}`
`50`	`51`	`return info_dict`
`51`	`52`