From 66a6d545e58a93b4fdc3914e5dc4427597f32add Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Mon, 26 Sep 2022 04:51:30 -0400
Subject: [PATCH] bugfix: add pbc information from ase atoms

---
 dpdata/plugins/ase.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index f1745b472..61bc14dc1 100644
--- 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