mcpbeat

Dos

jinzhezenggroup/dos

Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.

347 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 dos

The instruction itself

6 sections, as written by the author

GPAW DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage tasks only.

It should:

  • verify prerequisite ground-state context
  • prepare DOS script/settings
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).

If prerequisites are missing, stop and ask for them.

Must provide

  • source ground-state context path
  • DOS intent (total or projected)
  • energy-window / broadening policy
  • k-point/density policy for DOS stage

Usually should be explicit

  • projection channel choices
  • smearing/broadening parameters
  • output grid resolution

Expected output

  • DOS-stage script/input 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/dos 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.