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feat: add stage-specific exploration and training controls - #403

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njzjz-bot:feat/issue-216-stage-specific-controls
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feat: add stage-specific exploration and training controls#403
njzjz-bot wants to merge 1 commit into
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njzjz-bot:feat/issue-216-stage-specific-controls

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Fixes #216

Summary:

  • allow each exploration stage to override convergence, maximum iterations, fatal-at-limit behavior, and the FP task cap
  • preserve legacy list-based stage configurations and global defaults
  • create independent reports and selectors for LAMMPS, CALYPSO, and DiffCSP stages
  • add separate optional loss endpoints for initial finetuning and subsequent init-model training
  • document the stage dictionary format and training controls

Tests:

  • pytest -q tests/entrypoint/test_submit_args.py tests/entrypoint/test_submit.py tests/op/test_run_dp_train.py
  • 38 passed
  • The full suite currently stops during collection in tests/fp/data.vasp.kp.gf/make_kp_test.py because the installed ASE module does not expose ase.geometry; this is the pre-existing collection issue tracked by [Code scan] Exclude VASP k-point data generator from pytest collection #361

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

@dosubot dosubot Bot added size:L This PR changes 100-499 lines, ignoring generated files. documentation Improvements or additions to documentation enhancement New feature or request labels Aug 23, 2026
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coderabbitai Bot commented Aug 23, 2026

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Reviewing files that changed from the base of the PR and between 6b01f29 and 0cf0c60.

📒 Files selected for processing (6)
  • docs/input.md
  • dpgen2/entrypoint/args.py
  • dpgen2/entrypoint/submit.py
  • dpgen2/op/run_dp_train.py
  • tests/entrypoint/test_submit.py
  • tests/op/test_run_dp_train.py

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codecov Bot commented Aug 23, 2026

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Codecov Report

❌ Patch coverage is 76.27119% with 14 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.54%. Comparing base (6b01f29) to head (0cf0c60).

Files with missing lines Patch % Lines
dpgen2/entrypoint/submit.py 65.85% 14 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #403      +/-   ##
==========================================
+ Coverage   84.43%   84.54%   +0.10%     
==========================================
  Files         104      104              
  Lines        6110     6140      +30     
==========================================
+ Hits         5159     5191      +32     
+ Misses        951      949       -2     

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Coding-Agent: Codex
Codex-Version: codex-cli 0.149.1
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@njzjz-bot
njzjz-bot force-pushed the feat/issue-216-stage-specific-controls branch from e25f469 to 0cf0c60 Compare August 26, 2026 11:00
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Request for new features: stage-specific parameters for explore and fp, finetune/iter-initial-modle distinguishing training parameters

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