fix(abacus): omit unavailable MD force labels#1024
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Represent missing ABACUS MD FORCE columns as unavailable data instead of allocating zero arrays, including unconverged-frame filtering and final system assembly. Tests cover the low-level parser and a complete LabeledSystem load; existing fixtures all contained forces and could not expose fabricated labels. 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 #1024 +/- ##
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Coverage 86.87% 86.87%
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Files 89 89
Lines 8266 8269 +3
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+ Hits 7181 7184 +3
Misses 1085 1085 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #1000.
Represent missing ABACUS MD FORCE columns as unavailable labels instead of fabricated zero arrays.
Tests:
cd tests && python -m unittest test_abacus_md.TestABACUSMDWhy existing tests missed it: All existing ABACUS MD fixtures contained FORCE columns; neither the helper nor full LabeledSystem path covered a no-force dump.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh