Dftbplus

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dftbplus

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

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dftbplus

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 DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between static, relaxation, molecular dynamics, or electronic-structure post-ground-state preparation. This orchestration skill dispatches to the correct 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

DFTB+ Task Router

Use this skill as the top-level DFTB+ orchestration layer.

Purpose

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

dftbplus/static
dftbplus/relax
dftbplus/md
dftbplus/electronic

Scope

This router skill should:

require a user-provided structure or prerequisite context
classify request intent into one DFTB+ 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 input 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 / md
prerequisite ground-state context for electronic

If prerequisites are missing, stop and ask for them.

Routing rules

If user requests single-point energy/electronic SCF: route to dftbplus/static.
If user requests geometry optimization: route to dftbplus/relax.
If user requests molecular dynamics: route to dftbplus/md.
If user requests band/DOS-style electronic analysis workflow: route to dftbplus/electronic.
If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

do not invent missing SK parameter 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:

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