v0.1.0 to v0.1.0

---

name: dftbplus

description: Route DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between static, relaxation, molecular dynamics, or electronic-structure post-ground-state preparation. This orchestration skill dispatches to the correct subskill and enforces consistent handoff to submission skills.

compatibility: Requires a runnable DFTB+ environment with suitable Slater-Koster parameter sets for the target elements.

metadata:

author: qqgu

version: 0.1.0

repository: https://github.com/dftbplus/dftbplus

---

# DFTB+ Task Router

Use this skill as the **top-level DFTB+ orchestration layer**.

## Purpose

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

- `dftbplus/static`

- `dftbplus/relax`

- `dftbplus/md`

- `dftbplus/electronic`

## Scope

This router skill should:

- require a user-provided structure or prerequisite context

- classify request intent into one DFTB+ task type

- collect minimal shared context before dispatch

- delegate detailed parameter handling to selected subskill

- enforce consistent output/handoff policy across subskills

This router skill should **not**:

- own detailed input 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` / `md`

- prerequisite ground-state context for `electronic`

If prerequisites are missing, stop and ask for them.

## Routing rules

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

1. If user requests geometry optimization: route to `dftbplus/relax`.

1. If user requests molecular dynamics: route to `dftbplus/md`.

1. If user requests band/DOS-style electronic analysis workflow: route to `dftbplus/electronic`.

1. If intent is ambiguous, ask one focused clarification question before routing.

## Shared policy for all subskills

- do not invent missing SK parameter files

- expose assumptions and unresolved scientific choices 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)