Audit Preparation
sickn33/agentic-awesome-skills
Audit preparation register: required document, period covered, request and receipt dates, preparer and reviewer, auditor queries and adjustments.
Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.
Custom licenceAuto-check passed
Install Cp2k
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2k --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/cp2k .claude/skills/cp2k && rm -rf skills-srcUse ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.
Claude Code skills documentation · loads skills from .claude/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .claude/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$skill-installer install https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2kType this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2k --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .agents/skills && cp -r skills-src/tools/cp2k .agents/skills/cp2k && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .agents/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2k --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/tools/cp2k .cursor/skills/cp2k && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .cursor/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gemini skills install https://github.com/JCLiuGroup/AI-Computational-Chemist.git --path tools/cp2k--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2k --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/tools/cp2k .gemini/skills/cp2k && rm -rf skills-srcUse ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.
Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .gemini/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2kInstalls for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .github/skills && cp -r skills-src/tools/cp2k .github/skills/cp2k && rm -rf skills-srcUse ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.
GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .github/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist cp2k --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/tools/cp2k .opencode/skills/cp2k && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "cp2k" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/cp2k into .opencode/skills/cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "cp2k", then confirm the skill loads.OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
Facts
- Skill name
cp2k- GitHub stars
- 143
- Used in
- 1 other repo
- Token cost
- ~1.7k tokens
- SKILL.md length
- 579 words
- Files
- 27 (incl. scripts, references)
- Skills in repo
- 21
- Repo updated
- First seen
- Licence
- Custom licence
At a glance
Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.
- Works in 5 steps: Decide the scientific question first; if… → Build the input from running.md or a… → Preflight: uv run… → …
- Quickstep GPW/GAPW DFT
- SKILL.md covers Required inputs, Where to find what, Workflow and Hard guardrails
- Calls uv
What it does
Cp2k is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems. Use for Quickstep GPW/GAPW DFT, ENERGY/GEOOPT/CELLOPT, k-points and supercells, basis/pseudopotential/grid convergence, SCF with OT or diagonalization, DFT+U, magnetism, hybrid/HFX/ADMM/RI-HFXk, band/DOS/Molden/Multiwfn analysis, cube fields, low-dimensional electrostatics, vibrational analysis/phonons, NEB/BAND reaction paths, AIMD/PIMD/metadynamics, implicit solvent, semiempirical DFTB/xTB, QM/MM, TDDFT/XAS…
Its SKILL.md is about 1.7k tokens, which your agent loads only when the skill is triggered. The skill folder holds 28 other files, including scripts and reference files (for example `examples/README.md`, `references/advanced-electronic-methods.md` and `references/aimd.md`).
When your agent uses it
- Quickstep GPW/GAPW DFT
- ENERGY/GEOOPT/CELLOPT
- K-points and supercells
- Basis/pseudopotential/grid convergence
Example prompts
- “/cp2k”
Workflow steps
5 steps, taken from the first numbered list in SKILL.md.
- Decide the scientific question first; if it is code-agnostic, read the matching knowledge/ doc before choosing CP2K settings.
- Build the input from running.md or a verified example; keep all compared energies on the same functional, basis/potential, grid, k-policy…
- Preflight: uv run scripts/check_inputs.py input.inp; for novel setups, run cp2k -c input.inp and a short smoke test.
- Execute through hpc-submit for durable local/Slurm/PBS runs; before writing
- Validate: uv run scripts/parse_cp2k.py output.out; apply validation.md. On failure, use errors.md, change one thing, and rerun.
What it can do on your machine
Read from SKILL.md and the folder at commit e27b555. It shows what the files ask for, not the result of running them.
Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
Ships 1 file in scripts/, which the agent can run.
Shell commands in SKILL.md call:
uv
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md. Its commands use uv, which can reach the network depending on how they are called.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Context cost
Cp2k loads about 1.7k tokens when it runs, and up to ~34k if it reads all its reference files. Until then it costs about 141 tokens; SKILL.md has 579 words of instructions outside code blocks.
Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.
Safety
Auto-check passed
The automated check found no risky patterns in SKILL.md.
Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); the scripts in this folder are not scanned.
SKILL.md
Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 579 words (~1,720 tokens).
“Task types: single-point (RUN_TYPE ENERGY), optimization (GEO_OPT, CELL_OPT), electronic analysis (DOS/PDOS, band structure, orbitals, charge/population/bonding post-processing), reaction path (RUN_TYPE BAND, CI-NEB, TS validation), vibrations (VIBRATIONAL_ANALYSIS, phonons through phonopy), dynamics (AIMD, thermostats/barostats, PIMD, metadynamics), semiempirical screening (DFTB/xTB), and advanced properties (hybrids…”
- name
- cp2k
Files
SKILL.md and 26 other files (scripts, references) in tools/cp2k of JCLiuGroup/AI-Computational-Chemist.
- SKILL.md
- examples/README.md
- references/advanced-electronic-methods.md
- references/aimd.md
- references/basis-potential.md
- references/dftu-magnetism.md
- references/electronic-analysis.md
- references/errors.md
- references/geometry-cell-optimization.md
- references/grids-kpoints-performance.md
- references/low-dimensional-electrostatics.md
- references/neb-dimer.md
- references/nmr.md
- references/qmmm.md
- references/resources.md
- references/running.md
- references/sccs-solvation.md
- references/scf-convergence.md
- references/semiempirical-dftb-xtb.md
- … and 8 more
Open the folder on GitHubat commit e27b555
Used in 1 other repository
We found 2 copies of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.
Compare with similar skills
Cp2k next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Cp2k this skillJCLiuGroup/AI-Computational-Chemist | 143 | 1 repos | ~1.7k | Automated safety check: Pass | Custom licence | |
| Audit Preparationsickn33/agentic-awesome-skills | 47k | 1 repos | ~5.3k | Automated safety check: Pass | MIT | |
| Release PreparationCherryHQ/cherry-studio | 52k | — | ~4.3k | Automated safety check: Pass | AGPL-3.0 | |
| Startup It Troubleshootingsickn33/agentic-awesome-skills | 47k | 2 repos | ~3.6k | Automated safety check: Notes | MIT | |
| Prepare Paperclip PRpaperclipai/paperclip | 98k | — | ~954 | Automated safety check: Pass | MIT | |
| Prepare MCP Integrationpaperclipai/paperclip | 98k | — | ~3.1k | Automated safety check: Pass | MIT |
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Questions about Cp2k
What does Cp2k do?
Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems. Cp2k is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.
When should I use Cp2k?
Cp2k fits situations like: quickstep GPW/GAPW DFT; ENERGY/GEOOPT/CELLOPT; K-points and supercells; basis/pseudopotential/grid convergence.
How do I install Cp2k in Claude Code?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a claude-code`. Or copy the skill folder (tools/cp2k in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/cp2k in your project. Claude Code loads it when a task matches its description.
How do I install Cp2k in Codex?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a codex`. Or copy the skill folder (tools/cp2k in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/cp2k in your project. Codex loads it when a task matches its description.
Can I use Cp2k in Cursor, Gemini CLI or GitHub Copilot?
Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill cp2k -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/cp2k, .gemini/skills/cp2k, .github/skills/cp2k and .opencode/skills/cp2k in your project.
What does Cp2k need to run?
Going by SKILL.md and its folder, Cp2k needs the command-line tools its instructions call (uv).
Does Cp2k access the network?
SKILL.md contains no URLs. Its commands use uv, which can reach the network depending on how they are called. This is read from the text; nothing was executed.
Is Cp2k safe to install?
Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.
What licence does Cp2k use?
Cp2k has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.
How many tokens does Cp2k use?
About 1.7k tokens (SKILL.md is roughly 6.9k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 32k tokens, read only when the agent opens those files.
What are the alternatives to Cp2k?
Skills that share tags, products or a category with Cp2k: Audit Preparation (sickn33/agentic-awesome-skills, 47k stars), Release Preparation (CherryHQ/cherry-studio, 52k stars), Startup It Troubleshooting (sickn33/agentic-awesome-skills, 47k stars) and Prepare Paperclip PR (paperclipai/paperclip, 98k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Cp2k?
JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 143 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.
Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.