mcpbeat

Static

jinzhezenggroup/computational-chemistry-agent-dft-gpaw-static

Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.

325 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 static

The instruction itself

5 sections, as written by the author

GPAW Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

  • structure input in backend-friendly format
  • task Python script (ASE + GPAW setup)
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • XC functional choice
  • basis mode (PW/LCAO/FD) with key numerical settings
  • k-point policy
  • SCF convergence policy

Usually should be explicit

  • occupation/smearing settings
  • spin mode (spinpol) and initial moments when relevant
  • output checkpoints (for restart/post-processing)

Expected output

  • static-task script/input layout
  • settings summary and assumptions
  • unresolved choices for user confirmation
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dft-gpaw-static 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.