mcpbeat

Band

jinzhezenggroup/computational-chemistry-agent-band

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.

410 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
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

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

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-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.