home/categories/framework-internals/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-cp2k-relax-skill-md
framework-internalsdevelopment
relax
Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled optimization with explicit optimizer and convergence controls.
maintainer
jinzhezenggroup
अपडेट किया गया 3/24/2026
स्टार
32
फोर्क
10
quick start
Installation and usage
Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled optimization with explicit optimizer and convergence controls.
इंस्टॉलेशन
$ install --globalskills.sh
उपयोग
इंस्टॉल करने के बाद, आप टर्मिनल में यह कमांड चलाकर इस स्किल का उपयोग कर सकते हैं:
skills use relax