jkitchin

Vasp Calculation — Development skill for Claude Code

Development community

Create a new VASP calculation using the vasp-ase interface.

How to install Vasp Calculation

Installs to ~/.claude/skills/jkitchin-vasp-vasp-calculation/SKILL.md

Terminal

mkdir -p ~/.claude/skills/jkitchin-vasp-vasp-calculation && curl -fsSL https://raw.githubusercontent.com/jkitchin/vasp/HEAD/.claude/skills/vasp-calculation.md -o ~/.claude/skills/jkitchin-vasp-vasp-calculation/SKILL.md

Restart Claude Code, or start a new session, for it to be picked up.

What Vasp Calculation does

name: vasp-calculation description: Create a new VASP calculation using the vasp-ase interface. Use when the user wants to set up a DFT calculation, compute energies, or run VASP.

VASP Calculation Skill

When helping users create VASP calculations:

1. Understand the Task

Ask clarifying questions if needed:

What property to calculate (energy, relaxation, DOS, bands, etc.)?
What material/structure?
What level of theory (PBE, HSE06, with vdW, etc.)?

2. Create the Structure

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