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fix: preserve surface POSCAR input paths - #1952

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codex/fix-1912-surface-poscar-path
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fix: preserve surface POSCAR input paths#1952
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codex/fix-1912-surface-poscar-path

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Fixes #1912.

Summary:

  • Pass the complete from_poscar_path to pymatgen when creating surface supercells.
  • Exercise the surface workflow with a POSCAR stored outside the working directory.

Validation:

  • PYTHONPATH=/home/jzzeng/codes/dpgen python -m unittest tests.data.test_gen_surf_poscar -v
  • ruff check dpgen/data/surf.py tests/data/test_gen_surf_poscar.py
  • ruff format --check dpgen/data/surf.py tests/data/test_gen_surf_poscar.py

This replaces #1931 solely to use the requested njzjz-bot submitter account. The head commit is unchanged.

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

Fixes #1912

Coding-Agent: Codex

Codex-Version: codex-cli 0.149.0

Model: gpt-5.6-sol

Reasoning-Effort: xhigh
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coderabbitai Bot commented Aug 23, 2026

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📒 Files selected for processing (2)
  • dpgen/data/surf.py
  • tests/data/test_gen_surf_poscar.py

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[Code scan] Keep full from_poscar_path when building surface examples

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