fix(vasp): skip malformed OUTCAR force frames#1030
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Parse TOTAL-FORCE rows transactionally and skip only the damaged ionic frame when a separator or end of file appears before all atoms are written. Existing fixtures contain only complete force tables, so they never exercised the parser's unconditional ntot-row indexing or float conversion. Add regressions for both an early separator and a truncated final table. 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 20.15%
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| Mode | Benchmark | BASE |
HEAD |
Efficiency | |
|---|---|---|---|---|---|
| ⚡ | WallTime | test_import |
11.8 ms | 9.6 ms | +22.37% |
| ⚡ | WallTime | test_cli |
386.7 ms | 327.8 ms | +17.97% |
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Comparing njzjz-bot:fix/issue-611 (335920f) with master (0416b54)
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #1030 +/- ##
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+ Coverage 86.87% 86.89% +0.01%
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Files 89 89
Lines 8266 8284 +18
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+ Hits 7181 7198 +17
- Misses 1085 1086 +1 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #611.
Parse TOTAL-FORCE blocks transactionally and skip separator/truncated ionic frames while retaining valid frames.
Tests:
cd tests && python -m unittest test_vasp_outcarWhy existing tests missed it: All prior OUTCAR fixtures had complete numeric force tables; separators and EOF truncation were absent.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh