From 0e0fc1a63e478d3e56285b520b34a9c58488d659 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Fri, 26 Jul 2024 22:28:05 -0400
Subject: [PATCH] fix: fix nopbc in dpdata driver (#4027)

Sometimes dpdata data may contain `"nopbc": False` (from ase or n2p2).

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **Bug Fixes**
- Improved handling of the "nopbc" key in the data processing logic,
enhancing the accuracy of cell variable assignments.


<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 deepmd/driver.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/deepmd/driver.py b/deepmd/driver.py
index 0b48f2ac84..998edcbc18 100644
--- a/deepmd/driver.py
+++ b/deepmd/driver.py
@@ -62,7 +62,8 @@ def label(self, data: dict) -> dict:
         atype = sorted_data["atom_types"]
 
         coord = data["coords"].reshape((nframes, natoms * 3))
-        if "nopbc" not in data:
+        # sometimes data["nopbc"] may be False
+        if not data.get("nopbc", False):
             cell = data["cells"].reshape((nframes, 9))
         else:
             cell = None