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feat: filter short-distance FP structures - #1957

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feat/issue-1816-min-distance-filter
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feat: filter short-distance FP structures#1957
njzjz-bot wants to merge 1 commit into
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feat/issue-1816-min-distance-filter

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Summary

  • add min_distance/min_dist to fp_skip_bad_box screening;
  • compute the nearest periodic interatomic distance using the minimum-image convention;
  • document the criterion and add regression coverage alongside the existing cell checks.

Example:

"fp_skip_bad_box": "length_ratio:3;height_ratio:3;min_distance:1.0"

Tests

  • cd tests/generator && /tmp/dpgen-test-env/bin/python -m unittest test_check_bad_box -v
  • /tmp/dpgen-test-env/bin/python -m unittest tests.test_check_examples -v
  • ruff check dpgen/generator/run.py dpgen/generator/arginfo.py tests/generator/test_check_bad_box.py
  • ruff format --check dpgen/generator/run.py dpgen/generator/arginfo.py tests/generator/test_check_bad_box.py

Fixes #1816

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

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
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coderabbitai Bot commented Aug 23, 2026

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📒 Files selected for processing (3)
  • dpgen/generator/arginfo.py
  • dpgen/generator/run.py
  • tests/generator/test_check_bad_box.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 49.84%. Comparing base (d5ce577) to head (279fee7).

Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1957      +/-   ##
==========================================
+ Coverage   49.80%   49.84%   +0.04%     
==========================================
  Files          83       83              
  Lines       14986    14995       +9     
==========================================
+ Hits         7464     7475      +11     
+ Misses       7522     7520       -2     

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[Feature Request] Filtering unreasonable structures before 02.fp in dpgen1

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