jinzhezenggroup/computational-chemistry-agent-skills/dft-vasp

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

1. If user requests single-point energy/electronic SCF: route to dft-vasp/static.
2. If user requests geometry optimization: route to dft-vasp/relax.
3. If user requests density of states workflow: route to dft-vasp/dos.
4. If user requests band-structure workflow: route to dft-vasp/band.
5. 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:

1. selected subskill name
2. why it was selected
3. minimal required inputs still missing (if any)
4. explicit next step (invoke selected subskill)