Computational Chemistry Agent Skills
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dft-cp2k

quantum-chemistry
Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K subskill and enforces consistent handoff to submission skills.
v0.1.0 Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements. repository source

Installation

Install folder: dft-cp2k · Repo path: quantum-chemistry/dft-cp2k
Copy/paste this message to your OpenClaw agent. 
Please install the OpenClaw skill "dft-cp2k" on the OpenClaw host.

Steps:
- Download: https://skills.computchem.cn/skill-zips/dft-cp2k.zip
- Unzip it to get dft-cp2k/
- Copy dft-cp2k/ 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-cp2k
Prerequisites: Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements.

CP2K Task Router

Use this skill as the top-level CP2K orchestration layer.

Purpose

This skill routes requests to one task-specific CP2K subskill path:

  • dft-cp2k/static
  • dft-cp2k/relax
  • dft-cp2k/md
  • dft-cp2k/electronic

Scope

This router skill should:

  • require user-provided structure or prerequisite context
  • classify request intent into one CP2K 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 templates for all CP2K tasks
  • execute or submit calculations
  • bypass subskill-specific guardrails

Hard requirement

The user must provide enough starting context:

  • structure input for static / relax / md
  • prerequisite converged context for electronic

If prerequisites are missing, stop and ask for them.

Routing rules

  1. If user requests single-point SCF/energy: route to dft-cp2k/static.
  2. If user requests geometry optimization: route to dft-cp2k/relax.
  3. If user requests molecular dynamics: route to dft-cp2k/md.
  4. If user requests electronic analysis workflow: route to dft-cp2k/electronic.
  5. If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

  • do not invent missing basis/potential 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
  2. why it was selected
  3. minimal missing inputs (if any)
  4. explicit next step (invoke selected subskill)