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Tonner-Zech-Group / VASP-tools Public

forked from patrickmelix/VASP-tools

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feat: add vaspcheck-outcar — per-step SCF and ionic convergence checker#14

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patrickmelix wants to merge 4 commits intomainTonner-Zech-Group/VASP-tools:mainfrom

feat/outcar-convergence-checkTonner-Zech-Group/VASP-tools:feat/outcar-convergence-checkCopy head branch name to clipboard

Conversation Commits4 (4)Checks Files changed

Open

feat: add vaspcheck-outcar — per-step SCF and ionic convergence checker#14
patrickmelix wants to merge 4 commits intomainfrom
feat/outcar-convergence-check

Commits

Commits on Mar 20, 2026

feat: add vaspcheck-outcar — per-step SCF and ionic convergence checker

patrickmelix
and
claude
committed
feat: add POTCAR/POSCAR element alignment check to outcar_convergence

patrickmelix
and
claude
committed
fix: handle leading-space POTCAR/POSCAR lines in OUTCAR header

patrickmelix
and
claude
committed

Commits on Mar 23, 2026

fix: correct Iteration regex and SCF convergence string for VASP 5.x

patrickmelix
and
claude
committed

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