Dft Gpaw Agent Skill

Route GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill dispatches to the correct GPAW 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-gpaw

What comes with it

900 bytes besides the instruction

references/commands-and-workflow.md

The instruction itself

7 sections, as written by the author

GPAW Task Router

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

Purpose

This skill routes requests to one task-specific GPAW subskill path:

dft-gpaw/static
dft-gpaw/relax
dft-gpaw/dos
dft-gpaw/band

Scope

This router skill should:

require a user-provided structure or prerequisite run context
classify request intent into one GPAW task type
collect 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 task-specific Python templates for all cases
execute or submit calculations
bypass subskill-specific guardrails

Hard requirement

The user must provide enough starting context:

structure input for static / relax
prerequisite ground-state context for dos / band

If prerequisites are missing, stop and ask for them.

Routing rules

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

Shared policy for all subskills

do not invent missing physical parameters
do not fabricate restart context/results
expose assumptions explicitly
return handoff-ready task layout
if execution is requested, hand off to dpdisp-submit

Output from router

Provide:

selected subskill path
why it was selected
minimal missing inputs (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-gpaw 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.