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fix: apply remove_pbc to mixed configurations - #391

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njzjz-bot:fix/issue-153-mixed-remove-pbc
Open

fix: apply remove_pbc to mixed configurations#391
njzjz-bot wants to merge 1 commit into
deepmodeling:masterfrom
njzjz-bot:fix/issue-153-mixed-remove-pbc

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Summary

  • retain the existing deepmd/npy/mixed multi-system loader
  • apply remove_pbc to every reconstructed chemical system when requested
  • cover the original mixed-format configuration path with a non-periodic regression test

Tests

  • PYTHONPATH=tests python -m unittest -v tests.conf.test_file_conf
  • ruff format --check dpgen2/conf/file_conf.py tests/conf/test_file_conf.py
  • isort --check-only dpgen2/conf/file_conf.py tests/conf/test_file_conf.py
  • git diff --check

Closes #153

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

Apply the configured non-periodic transformation to every system reconstructed from a deepmd/npy/mixed dataset.

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@dosubot dosubot Bot added the size:XS This PR changes 0-9 lines, ignoring generated files. label Aug 23, 2026
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Reviewing files that changed from the base of the PR and between b05af11 and cd8563e.

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  • dpgen2/conf/file_conf.py
  • tests/conf/test_file_conf.py

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@codecov

codecov Bot commented Aug 23, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.20%. Comparing base (fa4a4cf) to head (cd8563e).
⚠️ Report is 109 commits behind head on master.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #391      +/-   ##
==========================================
- Coverage   85.61%   84.20%   -1.41%     
==========================================
  Files          92      104      +12     
  Lines        4852     6110    +1258     
==========================================
+ Hits         4154     5145     +991     
- Misses        698      965     +267     

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System.from does not suppot the mixed_type data

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