Band

jinzhezenggroup/band

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.

378 tokens

context cost

the whole folder, loaded on every use

files

instructions only

copies elsewhere

how many repositories repackaged it

118

stars on the repo

on the repository, not the skill itself

Install

one command, takes just this skill from the repository

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill band

The instruction itself

6 sections, as written by the author

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

How to use it

Copy the folder

Take jinzhezenggroup/band from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.