fix(vasp): interpret negative POSCAR scale as volume#1019
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Convert negative POSCAR scale factors to a positive linear factor that realizes the requested cell volume, while retaining direct multiplier behavior for positive scales. Add a regression for volume and Cartesian coordinate scaling; the previous fixtures only used positive factors. 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✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1019 +/- ##
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+ Coverage 86.87% 86.95% +0.08%
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Files 89 90 +1
Lines 8266 9185 +919
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+ Hits 7181 7987 +806
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wanghan-iapcm
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The negative-scale-as-volume fix is correct and matches the algorithm in #993. One follow-up: codecov/patch is red because the added test exercises only the Direct-coordinates path — see the inline note for the Cartesian case worth adding.
Cover Cartesian coordinate scaling and the zero-volume guard for negative POSCAR target-volume factors. Coding-Agent: Codex Codex-Version: codex-cli 0.144.6 Model: gpt-5.6-sol Reasoning-Effort: xhigh
3 participants
Fixes #993.
Convert negative POSCAR scale factors from target volume to a positive linear factor while preserving positive-scale behavior.
Tests:
cd tests && python -m unittest test_vasp_poscar_to_system.TestVaspNegativeScaleWhy existing tests missed it: All previous POSCAR fixtures used positive scale factors, so the VASP volume convention was untested.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh