relax
OfficialAuto-generate VASP relaxation inputs.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings, including explicit ISIF-driven mapping, INCAR generation, and POTCAR guidance.
Core Features & Use Cases
- Generate POSCAR, INCAR, and optional KPOINTS tailored for ionic or cell-relaxation tasks.
- Provide POTCAR mapping for each element and align pseudopotential choices with user licensing and resource availability.
- Capture relaxation intent (ion-only, cell+ion, or low-dimensional slabs) with clear rationale and provide handoff notes when execution is requested.
Quick Start
Provide a structure and required DFT settings to generate POSCAR, INCAR, KPOINTS, and POTCAR mapping for a relaxation task.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: relax Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#relax Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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