Computational Chemistry Agent Skills
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dft-gpaw

quantum-chemistry
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.
v0.1.0 Requires a user-provided structure and a runnable GPAW Python environment (with ASE/GPAW) in the target runtime. repository source

Installation

Install folder: dft-gpaw · Repo path: quantum-chemistry/dft-gpaw
Copy/paste this message to your OpenClaw agent. 
Please install the OpenClaw skill "dft-gpaw" on the OpenClaw host.

Steps:
- Download: https://skills.computchem.cn/skill-zips/dft-gpaw.zip
- Unzip it to get dft-gpaw/
- Copy dft-gpaw/ into the workspace skills directory (<workspace>/skills/)
- Start a NEW OpenClaw session so the skill is loaded

Then verify:
openclaw skills list --eligible
openclaw skills info dft-gpaw
Prerequisites: Requires a user-provided structure and a runnable GPAW Python environment (with ASE/GPAW) in the target runtime.

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)