Band

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-vasp/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 VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings. Use when the user requests electronic band-structure calculations and needs explicit prerequisite checks, line-mode KPOINTS path setup, and stage-specific INCAR preparation.

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

1.6 KB, as published. Nobody here has run it

VASP Band Preparation (Subskill)

Scope

This skill prepares band-structure-stage input tasks only.

It should:

verify prerequisite SCF context is available
generate line-mode/high-symmetry-path KPOINTS
prepare stage-appropriate INCAR settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior SCF context and a clear crystal/path convention for band calculation.

If prerequisites are missing, stop and ask for them.

Must provide

source SCF context path
crystal/path convention (or explicit k-path)
band intent and output expectations
key electronic/smearing policy for the band stage

Usually should be explicit

line-mode path source and tolerance
ISMEAR policy for band stage
LORBIT and projection-related options when requested

Expected output

band-stage task directory/input updates
generated line-mode KPOINTS summary
prerequisite check summary
settings summary and assumptions
handoff note to dpdisp-submit if execution is requested