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feat(pt): train with energy Hessian #4169

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Fixed bugs and formatted codes for fitting with hessian
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Update deepmd/infer/deep_pot.py
Co-authored-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Anchor Yu <[email protected]>
1azyking and njzjz authored Oct 30, 2024

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This commit was created on GitHub.com and signed with GitHub’s verified signature.
commit 664767a771faee9519f806dfdeed7adef0feea2f
8 changes: 5 additions & 3 deletions deepmd/infer/deep_pot.py
Original file line number Diff line number Diff line change
@@ -100,9 +100,11 @@ def eval(
aparam: Optional[np.ndarray],
mixed_type: bool,
**kwargs: Any,
) -> tuple[
np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray, Optional[np.ndarray]
]:
) -> Union[tuple[
np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray
], tuple[
np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray
]]:
pass

@overload