v0.1.0 to v0.1.0

---

name: dft-gpaw

description: 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.

compatibility: Requires a user-provided structure and a runnable GPAW Python environment (with ASE/GPAW) in the target runtime.

metadata:

author: qqgu

version: 0.1.0

repository: https://gitlab.com/gpaw/gpaw

---

# 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

1. If user requests single-point SCF/energy: route to `dft-gpaw/static`.

1. If user requests geometry optimization: route to `dft-gpaw/relax`.

1. If user requests DOS workflow: route to `dft-gpaw/dos`.

1. If user requests band-structure workflow: route to `dft-gpaw/band`.

1. 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:

1. selected subskill path

1. why it was selected

1. minimal missing inputs (if any)

1. explicit next step (invoke selected subskill)