ClaudSkills / Science & Research / physics

Cp2k

Q: What is a Claude Code skill and how does the Cp2k skill fit in?

A Claude Code skill is a SKILL.md file that lives under ~/.claude/skills/<name>/ and tells the Claude Code CLI agent how to perform a specific task (instructions, prompts, allowed tools). Skills are auto-discovered at session start. Cp2k is one of 67,000+ skills indexed in the open ClaudSkills catalog, classified under the Science & Research category. Learn more at https://claudskills.com/learn/what-is-skill-md/.

Category: Science & Research · Sub-category: physics · Last updated: 2026-06-13

type:review

Use when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF convergence, basis/pseudopotential compatibility), parsing CP2K output files, or encountering CP2K errors (SCF not converged, geometry optimization failed, OT issues). Also use when user mentions ab initio MD, DFT calculations, electronic structure, periodic DFT, Quickstep, or quantum chemistry simulations.

From the source SKILL.md

Reference for generating, validating, and debugging CP2K input files with DFT-aware checks.

What this skill does

Cp2k is a community-contributed Claude Code skill in the physics sub-category. It ships as a SKILL.md file that Claude Code auto-discovers under ~/.claude/skills/cp2k/ and loads when your prompt matches the skill's trigger.

When to invoke it: Use when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF convergence, basis/pseudopotential compatibility), parsing CP2K output files, or encountering CP2K errors (SCF not converged, geometry optimization failed, OT issues). Also use when user mentions ab initio MD, DFT calculations, electronic structure, periodic DFT, Quickstep, or quantum chemistry simulations.

Who uses this skill

The Cp2k Claude Code skill is built for researchers, data scientists, academics, and analysts working with complex data and scientific literature. It's part of ClaudSkills (also referred to as Claude Skills or Claude Code Skills) — the open community-curated registry of 117,000+ SKILL.md files for Anthropic's Claude Code agent and the wider Claude ecosystem (Claude API, Claude Agent SDK).

How to install

Free

Manual install (2 steps)

mkdir -p ~/.claude/skills/cp2k
curl -L https://claudskills.com/skills/cp2k/SKILL.md \
  -o ~/.claude/skills/cp2k/SKILL.md

Or just download SKILL.md directly and drop it into ~/.claude/skills/cp2k/. Claude Code auto-discovers it on next session.

Skills live at ~/.claude/skills/cp2k/SKILL.md on macOS/Linux, or %USERPROFILE%\.claude\skills\cp2k\SKILL.md on Windows. See the full install guide for step-by-step instructions.

📱 Install from your phone or desktop Telegram

Open @claudskills_bot on Telegram, tap Open Desktop App, and the desktop app installs this skill for you. Or share the bot link with a colleague — they get the same one-tap install. Learn more →

Pro

One-click install via the desktop app

The ClaudSkills desktop app installs any skill directly into ~/.claude/skills/ with one click — no terminal required. Pro starts at $9/mo or $149 lifetime.

Pro

For the full experience including quality scoring and one-click install features for each skill — upgrade to Pro.

See pricing → Download desktop app

Frequently asked questions

How do I install the Cp2k Claude Code skill?

Install via the ClaudSkills desktop app (one click) or copy SKILL.md from the source repository to ~/.claude/skills/cp2k/SKILL.md and restart Claude Code. Both flows are detailed at claudskills.com/install/.

What does the Cp2k skill do?

Is this skill free to install?

Yes. ClaudSkills is an open registry — every skill keeps its source repository's license, and manual install via copy is free. ClaudSkills Pro ($9/mo, $79/yr, or $149 one-time) adds one-click install via the desktop app and a multi-signal Quality Score.

When should I use the Cp2k skill?

Use Cp2k when your Claude Code task falls under the Science & Research category — specifically in the physics area. Claude Code auto-discovers installed skills and invokes the right one based on the task description, so you can also ask Claude directly (e.g. "use Cp2k" or describe the task and let Claude pick). Browse related skills at /category/science/.

What is a Claude Code skill and how does the Cp2k skill fit in?

A Claude Code skill is a SKILL.md file that lives under ~/.claude/skills/<name>/ and tells the Claude Code CLI agent how to perform a specific task (instructions, prompts, allowed tools). Skills are auto-discovered at session start. Cp2k is one of 67,000+ skills indexed in the open ClaudSkills catalog, classified under the Science & Research category. Learn more at /learn/what-is-a-claude-skill/.

Attribution & license

Source: https://github.com/WuGroup-XJTLU/cc-skills-ZhenghaoWu-Group/blob/4c025e7e96a445c30b809ddd485fbd39d9606ea6/plugins/cp2k/skills/cp2k/SKILL.md
License: Apache-2.0
Author: WuGroup-XJTLU

Cite this skill

If you reference this skill in a blog post, paper, or documentation, you can cite it as:

APA

WuGroup-XJTLU. (2026). Cp2k [Claude Code skill]. ClaudSkills. https://claudskills.com/skills/cp2k/

BibTeX

@misc{cp2k-2026,
  author    = {WuGroup-XJTLU},
  title     = {Cp2k [Claude Code skill]},
  year      = {2026},
  publisher = {ClaudSkills},
  url       = {https://claudskills.com/skills/cp2k/}
}

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