mcpbeat

Gpaw

jinzhezenggroup/gpaw

Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.

228 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 gpaw

The instruction itself

5 sections, as written by the author

ASE GPAW Adapter (Subskill)

Scope

This adapter configures GPAW backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

  • GPAW mode (PW / LCAO / FD)
  • XC choice
  • k-point policy
  • convergence controls

Usually should be explicit

  • occupation/smearing policy
  • spin setup
  • restart/checkpoint policy

Expected output

  • calculator configuration payload
  • backend assumptions and prerequisites
  • unresolved backend choices

How to use it

Copy the folder

Take jinzhezenggroup/gpaw 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.