Dft vasp

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

Agent skills to run computational-chemistry tasks, used in OpenClaw

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-vasp

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its author says it does

Copied from the file, not written here

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.

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

2.3 KB, as published. Nobody here has run it

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

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

selected subskill name
why it was selected
minimal required inputs still missing (if any)
explicit next step (invoke selected subskill)