mcpbeat

Electronic

jinzhezenggroup/computational-chemistry-agent-dftbplus-electronic

Prepare DFTB+ electronic-analysis task inputs based on prior ground-state context. Use when the user requests band/DOS-style analyses and needs prerequisite-aware setup.

339 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 electronic

The instruction itself

6 sections, as written by the author

DFTB+ Electronic Analysis (Subskill)

Scope

This skill prepares post-ground-state electronic-analysis tasks.

It should:

  • verify prerequisite context
  • prepare analysis-specific input controls
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged context compatible with requested analysis.

If prerequisites are missing, stop and ask for them.

Must provide

  • source context path
  • analysis intent (band, dos, or both)
  • path/mesh policy as applicable
  • resolution/broadening policy

Usually should be explicit

  • k-path convention source
  • projection settings if needed
  • output format expectations

Expected output

  • analysis-stage input/script updates
  • 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-dftbplus-electronic 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.