fix(vasp): collect OUTCAR files from multiple directories#1034
fix(vasp): collect OUTCAR files from multiple directories#1034njzjz-bot wants to merge 1 commit into
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Discover canonically named OUTCAR files recursively so the multi-system CLI path can combine one-calculation-per-directory VASP datasets. Add a regression covering nested single-frame calculations. 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 improve performance by 19.79%
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| Mode | Benchmark | BASE |
HEAD |
Efficiency | |
|---|---|---|---|---|---|
| ⚡ | WallTime | test_import |
11.8 ms | 9.6 ms | +21.91% |
| ⚡ | WallTime | test_cli |
386.7 ms | 328.5 ms | +17.72% |
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Comparing njzjz-bot:fix/issue-894 (d879128) with master (0416b54)
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1034 +/- ##
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+ Coverage 86.87% 86.88% +0.01%
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Files 89 89
Lines 8266 8273 +7
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+ Hits 7181 7188 +7
Misses 1085 1085 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #894.
Recursively discover and deterministically parse standard-named OUTCAR files for MultiSystems conversion.
Tests: Relevant VASP/MultiSystems tests plus CLI deepmd/npy conversion.
Why existing tests missed it: Tests covered single-file LabeledSystem parsing and other multi-mode backends, never VASP default multi-directory discovery.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh