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fix: make sure head can be used in DeepPot #4312

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Merged
merged 6 commits into from
Nov 6, 2024
Merged

fix: make sure head can be used in DeepPot #4312

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c4b3362
fix: make sure `head` can be used in `DeepPot`"
wangzyphysics Nov 5, 2024
b1d6ec0
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 5, 2024
dd25fe0
fix: extracting the `head` variable for clarity
wangzyphysics Nov 6, 2024
43a221b
fix: make `head` an explicit argument
wangzyphysics Nov 6, 2024
80cc5ec
docs: add the docs of `head`
wangzyphysics Nov 6, 2024
4da2180
Merge branch 'devel' into fix-calculator
wangzyphysics Nov 6, 2024
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4 changes: 3 additions & 1 deletion deepmd/calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -87,7 +87,9 @@ def __init__(
**kwargs,
) -> None:
Calculator.__init__(self, label=label, **kwargs)
self.dp = DeepPot(str(Path(model).resolve()), neighbor_list=neighbor_list)
self.dp = DeepPot(
str(Path(model).resolve()), neighbor_list=neighbor_list, **kwargs
)
if type_dict:
self.type_dict = type_dict
else:
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