Static

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

Install

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

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

What its file declares

Copied from the file, not written here

The file declares its own license as MIT. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.2 KB, 170 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

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