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fix: export ABACUS structures for atomic LAMMPS - #390

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fix: export ABACUS structures for atomic LAMMPS#390
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njzjz-bot:fix/issue-312-abacus-stru-lammps

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Summary

  • remove ABACUS magnetic moments from the per-frame LAMMPS export copy
  • keep the original configuration metadata intact
  • produce five-column atom records compatible with the atom_style atomic exploration input

Tests

  • PYTHONPATH=tests python -m unittest -v tests.conf.test_file_conf
  • ruff format --check dpgen2/conf/conf_generator.py tests/conf/test_file_conf.py
  • isort --check-only dpgen2/conf/conf_generator.py tests/conf/test_file_conf.py
  • git diff --check

Closes #312

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

@dosubot dosubot Bot added the size:S This PR changes 10-29 lines, ignoring generated files. label Aug 23, 2026
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  • dpgen2/conf/conf_generator.py
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Drop ABACUS spin metadata from per-frame LAMMPS exploration exports because DPGEN2 declares atom_style atomic.

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-312-abacus-stru-lammps branch from 88703eb to 66bff55 Compare August 26, 2026 11:00
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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 84.44%. Comparing base (6b01f29) to head (66bff55).

Additional details and impacted files
@@           Coverage Diff           @@
##           master     #390   +/-   ##
=======================================
  Coverage   84.43%   84.44%           
=======================================
  Files         104      104           
  Lines        6110     6113    +3     
=======================================
+ Hits         5159     5162    +3     
  Misses        951      951           

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BUG: error when the initial configuration for exploration is abacus/stru

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