Relax

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relax

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

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SKILL.md

1.4 KB, 201 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.