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provide interfaces for atomic models to access bias_atom_e #3528

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github-actions bot opened this issue Mar 19, 2024 · 2 comments
Closed

provide interfaces for atomic models to access bias_atom_e #3528

github-actions bot opened this issue Mar 19, 2024 · 2 comments

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@github-actions
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Line: 206

atype = extended_atype[:, :nloc]
for idx, model in enumerate(self.models):
# TODO: provide interfaces for atomic models to access bias_atom_e
if isinstance(model, DPAtomicModel):
bias_atom_e = model.fitting_net.bias_atom_e
elif isinstance(model, PairTabAtomicModel):
bias_atom_e = model.bias_atom_e
else:
bias_atom_e = None
if bias_atom_e is not None:

@anyangml
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this is partially resolved in #3480 , need a follow up PR to update linear_atomic_model

github-merge-queue bot pushed a commit that referenced this issue Apr 8, 2024
Refactor stat related methods in LinearAtomicModel.
This should resolve #3585 #3586 #3528

---------

Signed-off-by: Anyang Peng <137014849+anyangml@users.noreply.github.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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github-actions bot commented Apr 8, 2024

Closed in commit ea98506

@github-actions github-actions bot closed this as completed Apr 8, 2024
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