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fix: serialize LAMMPS HDF5 trajectories - #381

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fix: serialize LAMMPS HDF5 trajectories#381
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Summary

  • route trajectory output through a backend hook
  • keep filesystem paths for standard LAMMPS runs
  • return trajectory text for HDF5 serialization
  • test both HDF5 output values and the unchanged standard path behavior

Tests

  • PYTHONPATH=tests python -m unittest -v tests.op.test_run_lmp.TestRunLmp.test_hdf5_outputs_dataset_values tests.op.test_run_lmp.TestRunLmp.test_success
  • isort --check-only dpgen2/op/run_lmp.py tests/op/test_run_lmp.py
  • git diff --check

Closes #355

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

@dosubot dosubot Bot added the size:L This PR changes 100-499 lines, ignoring generated files. label Aug 23, 2026
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coderabbitai Bot commented Aug 23, 2026

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  • dpgen2/op/run_lmp.py
  • tests/op/test_run_lmp.py

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Return trajectory text from RunLmpHDF5 so its output matches the declared HDF5 dataset contract.

Closes deepmodeling#355

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.1
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
@njzjz-bot
njzjz-bot force-pushed the fix/issue-355-lmp-hdf5-traj branch from bac4a98 to 22146e4 Compare August 26, 2026 11:00
@dosubot dosubot Bot added size:S This PR changes 10-29 lines, ignoring generated files. and removed size:L This PR changes 100-499 lines, ignoring generated files. labels Aug 26, 2026
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codecov Bot commented Aug 26, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.52%. Comparing base (6b01f29) to head (22146e4).

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #381      +/-   ##
==========================================
+ Coverage   84.43%   84.52%   +0.09%     
==========================================
  Files         104      104              
  Lines        6110     6114       +4     
==========================================
+ Hits         5159     5168       +9     
+ Misses        951      946       -5     

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wanghan-iapcm

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@wanghan-iapcm
wanghan-iapcm dismissed their stale review August 27, 2026 04:12

Retracted. This review was produced without running the mandated /code-review fan-out (the loop skill's section 2); the substitute process used instead has since been shown to miss findings and, in one case, to state a verified-sounding falsehood. Re-reviewing properly.

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[Code scan] Make RunLmpHDF5 return the trajectory type it declares

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