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feat: reuse relaxation CHGCAR for init MD - #1963

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feat/issue-1836-reuse-relax-chgcar
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feat: reuse relaxation CHGCAR for init MD#1963
njzjz-bot wants to merge 1 commit into
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feat/issue-1836-reuse-relax-chgcar

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Summary

  • add the optional VASP init parameter reuse_relax_chgcar
  • download CHGCAR from each stage-1 relaxation and stage it for matching stage-3 MD tasks
  • fail clearly if reuse is enabled but a system has no relaxation CHGCAR
  • test schema validation, local linking, and dispatcher transfer lists

Users remain responsible for compatible VASP restart settings in the MD INCAR.

Testing

  • /tmp/dpgen-test-env/bin/python -m unittest tests.data.test_init_chgcar tests.data.test_gen_bulk tests.test_check_examples -v
  • ruff check dpgen/data/gen.py dpgen/data/arginfo.py tests/data/test_init_chgcar.py
  • ruff format --check dpgen/data/gen.py dpgen/data/arginfo.py tests/data/test_init_chgcar.py

Fixes #1836

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

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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Reviewing files that changed from the base of the PR and between d5ce577 and a07853e.

📒 Files selected for processing (3)
  • dpgen/data/arginfo.py
  • dpgen/data/gen.py
  • tests/data/test_init_chgcar.py

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@codecov

codecov Bot commented Aug 23, 2026

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Codecov Report

❌ Patch coverage is 84.61538% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 50.46%. Comparing base (d5ce577) to head (a07853e).

Files with missing lines Patch % Lines
dpgen/data/gen.py 83.33% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1963      +/-   ##
==========================================
+ Coverage   49.80%   50.46%   +0.66%     
==========================================
  Files          83       83              
  Lines       14986    14998      +12     
==========================================
+ Hits         7464     7569     +105     
+ Misses       7522     7429      -93     

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[Feature Request] Add a parameter option to copy CHGCAR during the DP-GEN init stage.

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