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[Feature Request] dpmodel and pt fitting should export several methods #3273

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njzjz opened this issue Feb 14, 2024 · 3 comments · Fixed by #3266
Closed

[Feature Request] dpmodel and pt fitting should export several methods #3273

njzjz opened this issue Feb 14, 2024 · 3 comments · Fixed by #3266
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@njzjz
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njzjz commented Feb 14, 2024

Summary

Fitting should add methods to get fparam, aparam, and sel_types.

Detailed Description

Add these methods so the model can get it.

def get_dim_fparam(self) -> int:
"""Get the number (dimension) of frame parameters of this atomic model."""
return 0
def get_dim_aparam(self) -> int:
"""Get the number (dimension) of atomic parameters of this atomic model."""
return 0
def get_sel_type(self) -> List[int]:
"""Get the selected atom types of this model.
Only atoms with selected atom types have atomic contribution
to the result of the model.
If returning an empty list, all atom types are selected.
"""
return []

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@wanghan-iapcm
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The methods in the linear_atomic_models should be rethink.

@anyangml
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added in this PR #3266

@njzjz
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njzjz commented May 1, 2024

The methods in the linear_atomic_models should be rethink.

This will be tracked in #3502 instead.

@njzjz njzjz closed this as completed May 1, 2024
@njzjz njzjz linked a pull request May 1, 2024 that will close this issue
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3 participants