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Parse orthogonal LAMMPS dump boxes - #165

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Open

Parse orthogonal LAMMPS dump boxes#165
njzjz-bot wants to merge 1 commit into
deepmodeling:develfrom
njzjz-bot:codex/issue-141-orthogonal-dump-box

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Summary:

  • default absent LAMMPS BOX BOUNDS tilt factors to zero
  • validate malformed bounds lines explicitly
  • add regression coverage for standard orthogonal dumps

Tests:

  • PYTHONPATH=.. python -m unittest test_dump -v
  • python -m ruff check --select I,F --ignore F841 dpti/lib/dump.py tests/test_dump.py

Fixes #141

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

Treat missing BOX BOUNDS tilt columns as zero for standard orthogonal dumps and validate malformed bounds lines. Add regression coverage for two-column bounds.

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
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  • dpti/lib/dump.py
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@codecov

codecov Bot commented Aug 23, 2026

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Codecov Report

❌ Patch coverage is 0% with 4 lines in your changes missing coverage. Please review.
✅ Project coverage is 0.00%. Comparing base (78091bd) to head (83dd4a2).

Files with missing lines Patch % Lines
dpti/lib/dump.py 0.00% 4 Missing ⚠️
Additional details and impacted files
@@          Coverage Diff          @@
##           devel    #165   +/-   ##
=====================================
  Coverage   0.00%   0.00%           
=====================================
  Files         25      25           
  Lines       6665    6668    +3     
=====================================
- Misses      6665    6668    +3     

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[Code scan] LAMMPS dump box parser crashes on orthogonal boxes

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