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relax
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
maintainer
jinzhezenggroup
Mis à jour 3/23/2026
Étoiles
32
Forks
10
quick start
Installation and usage
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use relax