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fix: fix nopbc in dpdata driver #4027

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Jul 27, 2024
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fix: fix nopbc in dpdata driver #4027

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3 changes: 2 additions & 1 deletion deepmd/driver.py
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Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,8 @@
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):

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cell = data["cells"].reshape((nframes, 9))
else:
cell = None
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