fix(amber): omit malformed SQM force labels#1023
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Check the raw force list before adding a frame dimension so no-force SQM output does not create a (1, 0) array. Regressions verify System omits forces and LabeledSystem rejects the file; the previous round-trip test only compared structures and did not inspect the optional key. 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 #1023 +/- ##
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Coverage 86.87% 86.87%
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Files 89 89
Lines 8266 8266
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Hits 7181 7181
Misses 1085 1085 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #999.
Check the raw force list before adding a frame dimension so no-force SQM files do not create a
(1, 0)label array.Tests:
cd tests && python -m unittest test_amber_sqmWhy existing tests missed it: The round-trip test checked structural conversion but not whether an optional forces key existed or was malformed.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh