Relax

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

Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled optimization with explicit optimizer and convergence controls.

361 tokens

context cost

the whole folder, loaded on every use

files

instructions only

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 relax

The instruction itself

6 sections, as written by the author

CP2K Relax (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

relaxation-capable CP2K input
optimizer and convergence controls
constraint policy when relevant

It should not submit or execute jobs.

Relax intent is mandatory

Before preparing inputs, classify intent:

ion-only relaxation
cell+ion relaxation
constrained relaxation (for example slab constraints)

If intent is ambiguous, ask for clarification.

Must provide

structure input
basis/potential set choice
optimizer and convergence thresholds
stress/cell relaxation policy when applicable

Usually should be explicit

fixed atom/layer constraints
charge/spin setup
cutoff/grid and SCF policy

Expected output

relaxation-task input layout
explicit relaxation-policy rationale
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-relax 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.