Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/dft-gpaw/band" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-band && rm -rf "$T"

manifest: quantum-chemistry/dft-gpaw/band/SKILL.md

source content

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