fix(qe): honor angstrom cells without cel files

[njzjz-bot]

Fixes #296.

Respect an explicit CELL_PARAMETERS { angstrom } unit in QE cp/traj files when no .cel sidecar is present.

Tests: cd tests && python -m unittest test_qe_cp_traj test_qe_cp_traj_skipload

Why existing tests missed it: Existing tests covered Bohr/default input and sidecar cells, but not an Angstrom card without .cel.

Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh

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📥 Commits

Reviewing files that changed from the base of the PR and between 0416b54 and b4ebc39.

📒 Files selected for processing (11)

• dpdata/formats/qe/traj.py
• tests/qe.traj/a_no_cel/cp.in
• tests/qe.traj/a_no_cel/cp.pos
• tests/qe.traj/alat_no_cel/cp.in
• tests/qe.traj/alat_no_cel/cp.pos
• tests/qe.traj/angstrom_no_cel/cp.in
• tests/qe.traj/angstrom_no_cel/cp.pos
• tests/qe.traj/bohr_no_cel/cp.in
• tests/qe.traj/bohr_no_cel/cp.pos
• tests/qe.traj/missing_cell_no_cel/cp.in
• tests/test_qe_cp_traj.py

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[codspeed-hq]

Merging this PR will improve performance by 27.07%

⚠️ Unknown Walltime execution environment detected

Using the Walltime instrument on standard Hosted Runners will lead to inconsistent data.

For the most accurate results, we recommend using CodSpeed Macro Runners: bare-metal machines fine-tuned for performance measurement consistency.

⚠️ Different runtime environments detected

Some benchmarks with significant performance changes were compared across different runtime environments,
which may affect the accuracy of the results.

Open the report in CodSpeed to investigate

⚡ 2 improved benchmarks

Performance Changes

	Mode	Benchmark	BASE	HEAD	Efficiency
⚡	WallTime	test_import	11.1 ms	8.6 ms	+28.94%
⚡	WallTime	test_cli	367.4 ms	293.4 ms	+25.23%

Tip

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_{Comparing njzjz-bot:fix/issue-296 (b4ebc39) with master (9723e34)}

[codecov]

Codecov Report

❌ Patch coverage is 98.18182% with 1 line in your changes missing coverage. Please review.
✅ Project coverage is 87.78%. Comparing base (0416b54) to head (b4ebc39).
⚠️ Report is 26 commits behind head on master.

Files with missing lines	Patch %	Lines
dpdata/formats/qe/traj.py	98.18%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #1029      +/-   ##
==========================================
+ Coverage   86.87%   87.78%   +0.90%     
==========================================
  Files          89       90       +1     
  Lines        8266     9313    +1047     
==========================================
+ Hits         7181     8175     +994     
- Misses       1085     1138      +53     

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[wanghan-iapcm]

The #296 angstrom fix is correct and the new test genuinely fails on pre-fix code (10.44 vs 19.73). Requesting test coverage for the rewrite's other new branches, which codecov/patch flags red -- see inline.

[njzjz-bot]

A blocking data-correctness issue remains in the unit dispatch. This PR is authored by njzjz-bot, so GitHub does not permit this account to request changes on its own PR; the inline COMMENT records the required fix.

Process note: the Codex usage allowance is about to reset, so I am spending the remaining token budget now on this review.

Coding agent: Codex
Codex version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning effort: xhigh