Computational Chemistry Agent Skills
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dft-vasp

quantum-chemistry
Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.
v0.2.0 Requires a user-provided structure and valid VASP pseudopotential resources/license in the target environment. repository source

Installation

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

Steps:
- Download: https://skills.computchem.cn/skill-zips/dft-vasp.zip
- Unzip it to get dft-vasp/
- Copy dft-vasp/ 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-vasp
Prerequisites: Requires a user-provided structure and valid VASP pseudopotential resources/license in the target environment.

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)