Dft Vasp Agent Skill

Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.

2k tokens

context cost

the whole folder, loaded on every use

files

instructions only

copies elsewhere

how many repositories repackaged it

118

stars on the repo

on the repository, not the skill itself

Install

one command, takes just this skill from the repository

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-vasp

What comes with it

886 bytes besides the instruction

references/commands-and-workflow.md

The instruction itself

7 sections, as written by the author

VASP Task Router

Use this skill as the top-level VASP orchestration layer.

Purpose

This skill routes the request to one task-specific VASP subskill path:

dft-vasp/static
dft-vasp/relax
dft-vasp/dos
dft-vasp/band

Scope

This router skill should:

require a user-provided structure or prerequisite run artifacts
classify user intent into one VASP task type
collect only minimal shared context before dispatch
delegate detailed parameter handling to the selected subskill
enforce consistent output/handoff policy across subskills

This router skill should not:

own full INCAR/KPOINTS templates for all tasks
execute or submit calculations
bypass task-specific guardrails

Hard requirement

The user must provide enough starting context:

structure input for static / relax
prerequisite SCF artifacts for dos / band when required

If prerequisites are missing, stop and ask for them.

Routing rules

If user requests single-point energy/electronic SCF: route to dft-vasp/static.
If user requests geometry optimization: route to dft-vasp/relax.
If user requests density of states workflow: route to dft-vasp/dos.
If user requests band-structure workflow: route to dft-vasp/band.
If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

do not invent pseudopotentials
expose assumptions explicitly
report unresolved scientific choices
return handoff-ready task directory
if execution is requested, hand off to dpdisp-submit

Output from router

Provide:

selected subskill name
why it was selected
minimal required inputs still missing (if any)
explicit next step (invoke selected subskill)

Other skills for the same job

different authors, same section of the catalogue

Skill Creator

by anthropics

vendor ×10

Create new skills, modify and improve existing skills, and measure skill performance. Use when users want to create a skill from scratch, edit, or optimize an existing skill, run evals to test a skill, benchmark skill performance with variance analysis, or optimize a skill's description for better triggering accuracy.

Guide for creating effective skills. This skill should be used when users want to create a new skill (or update an existing skill) that extends Claude's capabilities with specialized knowledge, workflows, or tool integrations.

Replace with description of the skill and when Claude should use it.

35 tokens

Dispatching Parallel Agents

by ZhanlinCui

×5

Use when facing 2+ independent tasks that can be worked on without shared state or sequential dependencies

This skill should be used when the user wants to "create a skill", "add a skill to plugin", "write a new skill", "improve skill description", "organize skill content", or needs guidance on skill structure, progressive disclosure, or skill development best practices for Claude Code plugins.

Helps users discover and install agent skills when they ask questions like "how do I do X", "find a skill for X", "is there a skill that can...", or express interest in extending capabilities. This skill should be used when the user is looking for functionality that might exist as an installable skill.

Use when creating new skills, editing existing skills, or verifying skills work before deployment

26k tokens scripts

How to use it

Copy the folder

Take jinzhezenggroup/dft-vasp from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.