[njzjz-bot]

Summary:

• derive coordinate ownership from POSCAR header counts when labels are absent
• preserve explicit labels and coordinate mode lines
• validate element ordering and add duplicate-species regression tests

Tests:

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

Fixes #142

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

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Configuration used: Organization UI

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Run ID: 0529bc31-7e9d-4d90-9a1d-f1c7988ca1aa

📥 Commits

Reviewing files that changed from the base of the PR and between 78091bd and ecc55d4.

📒 Files selected for processing (2)

• dpti/lib/vasp.py
• tests/test_vasp.py

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[codecov]

Codecov Report

❌ Patch coverage is 0% with 39 lines in your changes missing coverage. Please review.
✅ Project coverage is 0.00%. Comparing base (78091bd) to head (ecc55d4).

Files with missing lines	Patch %	Lines
dpti/lib/vasp.py	0.00%	39 Missing ⚠️

Additional details and impacted files

@@          Coverage Diff          @@
##           devel    #166   +/-   ##
=====================================
  Coverage   0.00%   0.00%           
=====================================
  Files         25      25           
  Lines       6665    6652   -13     
=====================================
+ Misses      6665    6652   -13     

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