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fix(qe): honor angstrom cells without cel files#1029

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njzjz-bot:fix/issue-296
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fix(qe): honor angstrom cells without cel files#1029
njzjz-bot wants to merge 1 commit into
deepmodeling:masterfrom
njzjz-bot:fix/issue-296

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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

Coding-Agent: Codex
Codex-Version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@dosubot dosubot Bot added size:M This PR changes 30-99 lines, ignoring generated files. dpdata qe labels Jul 16, 2026
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📥 Commits

Reviewing files that changed from the base of the PR and between 0416b54 and f193992.

📒 Files selected for processing (4)
  • dpdata/formats/qe/traj.py
  • tests/qe.traj/angstrom_no_cel/cp.in
  • tests/qe.traj/angstrom_no_cel/cp.pos
  • tests/test_qe_cp_traj.py

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@codspeed-hq

codspeed-hq Bot commented Jul 16, 2026

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Merging this PR will not alter performance

⚠️ 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.

✅ 2 untouched benchmarks


Comparing njzjz-bot:fix/issue-296 (f193992) with master (0416b54)

Open in CodSpeed

@codecov

codecov Bot commented Jul 16, 2026

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Codecov Report

❌ Patch coverage is 81.81818% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 86.92%. Comparing base (0416b54) to head (f193992).

Files with missing lines Patch % Lines
dpdata/formats/qe/traj.py 81.81% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1029      +/-   ##
==========================================
+ Coverage   86.87%   86.92%   +0.05%     
==========================================
  Files          89       89              
  Lines        8266     8270       +4     
==========================================
+ Hits         7181     7189       +8     
+ Misses       1085     1081       -4     

☔ View full report in Codecov by Harness.
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  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

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[BUG] Read qe/cp/traj with unit angstrom without .cel file

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