Band

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw/band

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

Install

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

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

Prepare GPAW band-structure workflow scripts from existing ground-state context and user-specified k-path settings. Use when the user requests electronic band-structure calculations with explicit prerequisite checks and path-definition handling.

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

1.5 KB, as published. Nobody here has run it

GPAW Band Preparation (Subskill)

Scope

This skill prepares band-structure-stage tasks only.

It should:

verify prerequisite ground-state context
generate or validate high-symmetry k-path settings
prepare stage-appropriate script/settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context and a clear path convention.

If prerequisites are missing, stop and ask for them.

Must provide

source ground-state context path
k-path convention or explicit path
points-per-segment / resolution policy
band intent and output expectations

Usually should be explicit

symmetry/path generator source
spin/channel projection expectations
plotting/export format expectations

Expected output

band-stage script/input updates
k-path summary
prerequisite check summary
settings summary and assumptions
handoff note to dpdisp-submit if execution is requested