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Commits on Jun 4, 2026

• Unify calculator backends and add custom-model plugin template

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  Hsuchein

  and

  claude

  committed
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• Merge pull request #54 from AxiEj/debug/solvation

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  Hsuchein

  authored
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Commits on Jun 3, 2026

• Warn when explicit solvent geometry misses solute

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  AxiEj

  committed
  d71c458

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• Make explicit solvent size follow solute padding

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  AxiEj

  committed
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• Merge branch 'ClickFF:dev' into debug/solvation

  AxiEj

  authored
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Commits on Jun 2, 2026

• Make _finalize_results fail loudly on solvent+forces

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  AxiEj

  committed
  f72c25a

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• Merge upstream/enhance into debug/solvation

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  AxiEj

  committed
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• Merge pull request #55 from AxiEj/debug/calculator

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  Hsuchein

  authored
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• Merge pull request #53 from AxiEj/dev

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  Hsuchein

  authored
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• Merge pull request #52 from AmiHaruka/enhance

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  Hsuchein

  authored
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• Merge pull request #51 from AxiEj/patch-1

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  Hsuchein

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Commits on Jun 1, 2026

• Merge pull request #2 from AxiEj/merge-test/solvation-calculator-20260601113014

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  AxiEj

  authored
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• Preserve solvation safety while adopting calculator protocol

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  AxiEj

  committed
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Commits on May 31, 2026

• Keep plugin model keys intact at parser entry

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  AxiEj

  committed
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• Keep review tests out of the branch

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  AxiEj

  committed
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• Keep plugin calculator entrypoints reachable

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  AxiEj

  committed
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Commits on May 30, 2026

• Remove local explicit-solvent test folder

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  AxiEj

  committed
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• Preserve explicit-solvent example PDB outputs

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  AxiEj

  committed
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• Fail closed on user-provided explicit solvent templates

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  AxiEj

  committed
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• Document calculator extension contracts accurately

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  AxiEj

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• Keep generated assistant notes out of dev branch

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  AxiEj

  committed
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Commits on May 29, 2026

• feat/PRFO: support recalc/bofill update

  AmiHaruka

  committed
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• Remove temporary calculator reports

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  AxiEj

  committed
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• Remove temporary calculator test artifacts

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  AxiEj

  committed
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• Honor scripted MACE model dtypes

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  AxiEj

  committed
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• Guard UMA charge semantics outside omol

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  AxiEj

  committed
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• Close calculator semantic edge cases

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  AxiEj

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• Merge remote-tracking branch 'upstream/enhance' into debug/solvation

  AxiEj

  committed
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• Remove generated solvation report artifact

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  AxiEj

  committed
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• Explain why GB-polar forces stay disabled

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  AxiEj

  committed
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• Seal experimental GB-polar force API

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  AxiEj

  committed
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• Keep calculator fixes free of temporary tests

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  AxiEj

  committed
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• Make calculator risky inputs fail loudly

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  AxiEj

  committed
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• Enhance README with model and tips information

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  AxiEj

  authored
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• Update model parameters in README example

  AxiEj

  authored
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