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

Merged

njzjz merged 22 commits into

deepmodeling:masterfrom

chrisahart:population

Jun 27, 2026

Merged

feat(pt): add atomic charge population fitting and model#5494
njzjz merged 22 commits into
deepmodeling:masterfrom
chrisahart:population

Commits on Jun 4, 2026
- feat(pt): add electronic population fitting and model
  
  chrisahart
  and
  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
  and
  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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  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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  568d6d7
- fix(pt): set population output to reducible=False to preserve per-atom shape
  
  chrisahart
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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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  a79ed9d
- docs(pt): add docstring to _loss helper in PopulationLoss
  
  chrisahart
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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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  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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  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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  committed
  6a6bcf5
- docs(pt): fix trailing space in forward() docstring
  
  chrisahart
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  committed
  b47d5cb
Commits on Jun 11, 2026
- fix(test): remove unused nframes variable flagged by CodeQL
  
  chrisahart
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  cursoragent
  committed
  2559f57
- fix(pt): init loss accumulator on input device, not env.DEVICE
  
  chrisahart
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  cursoragent
  committed
  26089e2
- fix(test): move deserialized fitting net to env.DEVICE; remove dead helper
  
  chrisahart
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  cursoragent
  committed
  4258e55
- fix(test): set device explicitly on all population loss test tensors
  
  chrisahart
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  cursoragent
  committed
  4164f94

Commits

Commits on Jun 4, 2026

Commits on Jun 5, 2026

Commits on Jun 8, 2026

Commits on Jun 9, 2026

Commits on Jun 11, 2026