feat(pt): add atomic charge population fitting and model - #5494

Merged

njzjz merged 22 commits into

deepmodeling:masterfrom

chrisahart:population

Jun 27, 2026

Commits on Jun 4, 2026

feat(pt): add electronic population fitting and model

chrisahart
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cursoragent
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d0b882b
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
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030be86
fix(pt): address CodeRabbit review comments for population model

chrisahart
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cursoragent
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182a131
docs(pt): add missing docstrings to population model classes and methods

chrisahart
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cursoragent
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a34c61c
docs(pt): add docstrings to fitting_population and loss_population in argcheck

chrisahart
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cursoragent
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6667cd9

Commits on Jun 5, 2026

fix(pt): implement loss_func dispatch and complete PopulationFittingNet docstring

chrisahart
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cursoragent
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6ee2c38
docs(pt): add class docstring to PopulationLoss

chrisahart
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cursoragent
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568d6d7
fix(pt): set population output to reducible=False to preserve per-atom shape

chrisahart
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cursoragent
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c99d666

Commits on Jun 8, 2026

fix(pt): compute per-frame totals in population loss to avoid batch cancellation

chrisahart
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cursoragent
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5419fde
test(pt): add unit tests for PopulationLoss; fix rmse reduction scaling

chrisahart
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cursoragent
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a79ed9d
docs(pt): add docstring to _loss helper in PopulationLoss

chrisahart
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cursoragent
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d1f819e
fix(pt): detach more_loss tensors, implement metric display, fix doc formula

chrisahart
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cursoragent
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e9541ad
fix(pt): remove unused var_name; align neuron default with PopulationFittingNet

chrisahart
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cursoragent
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9872139

Commits on Jun 9, 2026

fix(pt): fix serialize/deserialize and apply mask in population loss

chrisahart
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cursoragent
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66b6a79
docs(pt): use loss-operator notation in formula; document mask normalization

chrisahart
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cursoragent
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d11b219
test(pt): add serialize/deserialize and DeepPopulation.eval() integration tests

chrisahart
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cursoragent
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2a19c9a
test(pt): fix ntypes/type_map inconsistency in integration tests

chrisahart
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cursoragent
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6a6bcf5
docs(pt): fix trailing space in forward() docstring

chrisahart
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cursoragent
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b47d5cb

Commits on Jun 11, 2026

fix(test): remove unused nframes variable flagged by CodeQL

chrisahart
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cursoragent
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2559f57
fix(pt): init loss accumulator on input device, not env.DEVICE

chrisahart
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cursoragent
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26089e2
fix(test): move deserialized fitting net to env.DEVICE; remove dead helper

chrisahart
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cursoragent
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4258e55
fix(test): set device explicitly on all population loss test tensors

chrisahart
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cursoragent
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4164f94