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fix(abacus): omit unavailable MD force labels#1024

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njzjz merged 1 commit into
deepmodeling:masterfrom
njzjz-bot:fix/issue-1000
Jul 16, 2026
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fix(abacus): omit unavailable MD force labels#1024
njzjz merged 1 commit into
deepmodeling:masterfrom
njzjz-bot:fix/issue-1000

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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.TestABACUSMD

Why 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

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
@dosubot dosubot Bot added size:S This PR changes 10-29 lines, ignoring generated files. abacus bug Something isn't working labels Jul 16, 2026
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  • dpdata/formats/abacus/md.py
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Merging this PR will not alter performance

⚠️ Unknown Walltime execution environment detected

Using the Walltime instrument on standard Hosted Runners will lead to inconsistent data.

For the most accurate results, we recommend using CodSpeed Macro Runners: bare-metal machines fine-tuned for performance measurement consistency.

✅ 2 untouched benchmarks


Comparing njzjz-bot:fix/issue-1000 (85a867f) with master (0416b54)

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codecov Bot commented Jul 16, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 86.87%. Comparing base (0416b54) to head (85a867f).

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #1024   +/-   ##
=======================================
  Coverage   86.87%   86.87%           
=======================================
  Files          89       89           
  Lines        8266     8269    +3     
=======================================
+ Hits         7181     7184    +3     
  Misses       1085     1085           

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@njzjz
njzjz requested a review from pxlxingliang July 16, 2026 05:20
@njzjz
njzjz merged commit 27c7a52 into deepmodeling:master Jul 16, 2026
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[Code scan] ABACUS MD can fabricate zero force labels when FORCE is absent

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