mcpbeat

Static

jinzhezenggroup/computational-chemistry-agent-dft-cp2k-static

Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.

303 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

CP2K Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

  • CP2K input (.inp) for static SCF
  • basis/potential mapping summary
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • XC functional choice
  • basis/potential set choice
  • SCF convergence policy
  • k-point or periodicity policy when relevant

Usually should be explicit

  • charge/spin setup
  • cutoff/rel_cutoff/mgrid policy
  • smearing/occupation policy for metallic systems

Expected output

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

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dft-cp2k-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.