jinzhezenggroup/computational-chemistry-agent-skills/dft-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.
2. If user requests geometry optimization: route to dft-gpaw/relax.
3. If user requests DOS workflow: route to dft-gpaw/dos.
4. If user requests band-structure workflow: route to dft-gpaw/band.
5. 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
2. why it was selected
3. minimal missing inputs (if any)
4. explicit next step (invoke selected subskill)