fix(qe): honor angstrom cells without cel files#1029
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Coding-Agent: Codex Codex-Version: codex-cli 0.144.4 Model: gpt-5.6-sol Reasoning-Effort: xhigh
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Merging this PR will not alter performance
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #1029 +/- ##
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+ Coverage 86.87% 86.92% +0.05%
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Files 89 89
Lines 8266 8270 +4
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+ Hits 7181 7189 +8
+ Misses 1085 1081 -4 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #296.
Respect an explicit
CELL_PARAMETERS { angstrom }unit in QE cp/traj files when no.celsidecar is present.Tests:
cd tests && python -m unittest test_qe_cp_traj test_qe_cp_traj_skiploadWhy 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