Astropy
zLanqing/codex-claude-academic-skills
Comprehensive Python library for astronomy and astrophysics.
Route CP2K requests to task-specific subskills based on user intent.
Install Dft Cp2k
$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dft-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/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .claude/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .claude/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dft-cp2k --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .agents/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .agents/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .agents/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dft-cp2k --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .cursor/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .cursor/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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/jinzhezenggroup/computational-chemistry-agent-skills.git --path quantum-chemistry/dft-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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dft-cp2k --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .gemini/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .gemini/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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 jinzhezenggroup/computational-chemistry-agent-skills dft-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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .github/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .github/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .github/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-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 jinzhezenggroup/computational-chemistry-agent-skills dft-cp2k --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/quantum-chemistry/dft-cp2k .opencode/skills/dft-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 "dft-cp2k" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/quantum-chemistry/dft-cp2k into .opencode/skills/dft-cp2k/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dft-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
dft-cp2k- GitHub stars
- 148
- Token cost
- ~578 tokens
- SKILL.md length
- 220 words
- Files
- 2 (incl. references)
- Skills in repo
- 62
- Repo updated
- First seen
- Licence
- MIT
At a glance
Route CP2K requests to task-specific subskills based on user intent.
- Works in 5 steps: If user requests single-point… → If user requests geometry optimization:… → If user requests molecular dynamics:… → …
- The user asks for CP2K workflows and you must decide between static
- SKILL.md covers Purpose, Scope, Hard requirement and Routing rules, plus 2 more sections
- Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md
What it does
Dft Cp2k is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills. Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K subskill and enforces consistent handoff to submission skills.
Its SKILL.md is about 580 tokens, which your agent loads only when the skill is triggered. The skill folder holds 2 other files, including reference files (for example `references/commands-and-workflow.md`). Compatibility notes: Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements.
It sits in Research & Science, covering Physical and earth sciences. The repository describes itself as: Agent skills to run computational-chemistry tasks, used in OpenClaw. The licence is MIT.
When your agent uses it
- The user asks for CP2K workflows and you must decide between static
- Molecular dynamics
- Electronic-analysis preparation
Example prompts
- “/dft-cp2k”
Requirements
- Compatibility (from SKILL.md): Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements.
Workflow steps
5 steps, taken from the first numbered list in SKILL.md.
- If user requests single-point SCF/energy: route to dft-cp2k/static.
- If user requests geometry optimization: route to dft-cp2k/relax.
- If user requests molecular dynamics: route to dft-cp2k/md.
- If user requests electronic analysis workflow: route to dft-cp2k/electronic.
- If intent is ambiguous, ask one focused clarification question before routing.
What it can do on your machine
Read from SKILL.md and the folder at commit 5c19e75. 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
No scripts in the folder and no shell commands in SKILL.md.
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
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.
Compatibility
Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements.
From compatibility in the SKILL.md frontmatter.
Context cost
Dft Cp2k loads about 578 tokens when it runs, and up to ~822 if it reads all its reference files. Until then it costs about 86 tokens; SKILL.md has 220 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); files beside SKILL.md are not scanned.
SKILL.md
The full file from jinzhezenggroup/computational-chemistry-agent-skills at commit 5c19e75, republished under its MIT licence (© jinzhezenggroup). 220 words, ~578 tokens.
Download SKILL.mdSave it as
.claude/skills/dft-cp2k/SKILL.md (or your agent's skills folder). This skill also uses 1 other file; get the full folder from GitHub.- name
- dft-cp2k
- description
- Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K subskill and enforces consistent handoff to submission skills.
- compatibility
- Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements.
- license
- MIT
- metadata.author
- qqgu
- metadata.version
- 0.1.0
- metadata.repository
- https://github.com/cp2k/cp2k
CP2K Task Router
Use this skill as the top-level CP2K orchestration layer.
Purpose
This skill routes requests to one task-specific CP2K subskill path:
dft-cp2k/staticdft-cp2k/relaxdft-cp2k/mddft-cp2k/electronic
Scope
This router skill should:
- require user-provided structure or prerequisite context
- classify request intent into one CP2K task type
- collect minimal shared context before dispatch
- delegate detailed parameter handling to selected subskill
- enforce consistent output/handoff policy across subskills
This router skill should not:
- own detailed templates for all CP2K tasks
- execute or submit calculations
- bypass subskill-specific guardrails
Hard requirement
The user must provide enough starting context:
- structure input for
static/relax/md - prerequisite converged context for
electronic
If prerequisites are missing, stop and ask for them.
Routing rules
- If user requests single-point SCF/energy: route to
dft-cp2k/static. - If user requests geometry optimization: route to
dft-cp2k/relax. - If user requests molecular dynamics: route to
dft-cp2k/md. - If user requests electronic analysis workflow: route to
dft-cp2k/electronic. - If intent is ambiguous, ask one focused clarification question before routing.
Shared policy for all subskills
- do not invent missing basis/potential files
- expose assumptions and unresolved scientific choices explicitly
- return handoff-ready task layout
- if execution is requested, hand off to
dpdisp-submit
Output from router
Provide:
- selected subskill path
- why it was selected
- minimal missing inputs (if any)
- explicit next step (invoke selected subskill)
© jinzhezenggroup, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file
Files
SKILL.md and 1 other file (references) in quantum-chemistry/dft-cp2k of jinzhezenggroup/computational-chemistry-agent-skills.
- SKILL.md
- references/commands-and-workflow.md
Open the folder on GitHubat commit 5c19e75
Compare with similar skills
Dft 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 |
|---|---|---|---|---|---|---|
| Dft Cp2k this skilljinzhezenggroup/computational-chemistry-agent-skills | 148 | — | ~578 | Automated safety check: Pass | MIT | |
| AstropyzLanqing/codex-claude-academic-skills | 4.7k | 13 repos | ~2.9k | Automated safety check: Pass | BSD-3-Clause | |
| PymatgenzLanqing/codex-claude-academic-skills | 4.7k | 11 repos | ~5k | Automated safety check: Pass | MIT | |
| Cantera Ignition DelayK-Dense-AI/scientific-agent-skills | 48k | 1 repos | ~2.2k | Automated safety check: Pass | MIT | |
| Weathertrpc-group/trpc-agent-go | 1.9k | 8 repos | ~591 | Automated safety check: Pass | Apache-2.0 | |
| Pymol VisualizationChatMol/ChatMol | 373 | — | ~1.2k | Automated safety check: Pass | MIT |
Similar skills
Pymatgen
zLanqing/codex-claude-academic-skills
Materials science toolkit. An agent skill from zLanqing/codex-claude-academic-skills.
Cantera Ignition Delay
K-Dense-AI/scientific-agent-skills
Runs Cantera constant-volume or constant-pressure ignition simulations and reports temperature-based ignition delay with mechanism provenance and checks.
Weather
trpc-group/trpc-agent-go
Get current weather and forecasts via wttr.in or Open-Meteo.
Pymol Visualization
ChatMol/ChatMol
Generate publication-quality molecular visualization images using PyMOL.
Review
Muuuun/luxas
Write domain-authentic review articles that synthesize rather than stack.
More from jinzhezenggroup/computational-chemistry-agent-skills
All 62 skills in this repoQuantum ESPRESSO DFT Task Builder
jinzhezenggroup/computational-chemistry-agent-skills
Turns a user-supplied atomic structure and DFT settings into a runnable Quantum ESPRESSO input file, stopping short of submitting the job.
DP-GEN Simplify Workflow
jinzhezenggroup/computational-chemistry-agent-skills
Prepares, validates and runs DP-GEN simplify jobs that thin out repeated or redundant DeepMD datasets, generating param.json and machine.json for local or scheduler runs.
LAMMPS with DeePMD-kit
jinzhezenggroup/computational-chemistry-agent-skills
Prepares and runs molecular dynamics simulations in LAMMPS with a DeePMD machine-learning potential, writing the input script and choosing NVE, NVT or NPT.
LAMMPS ReaxFF Setup
jinzhezenggroup/computational-chemistry-agent-skills
Prepares and explains LAMMPS input scripts for reactive molecular dynamics with the ReaxFF potential, including charge equilibration and ensemble choice.
RDKit Conformer Generator
jinzhezenggroup/computational-chemistry-agent-skills
Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails.
RDKit Descriptors and Fingerprints
jinzhezenggroup/computational-chemistry-agent-skills
Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules.
Related
Categories
Questions about Dft Cp2k
What does Dft Cp2k do?
Route CP2K requests to task-specific subskills based on user intent. Dft Cp2k is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills. Route CP2K requests to task-specific subskills based on user intent.
When should I use Dft Cp2k?
Dft Cp2k fits situations like: the user asks for CP2K workflows and you must decide between static; molecular dynamics; electronic-analysis preparation.
How do I install Dft Cp2k in Claude Code?
Run `npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a claude-code`. Or copy the skill folder (quantum-chemistry/dft-cp2k in jinzhezenggroup/computational-chemistry-agent-skills) into .claude/skills/dft-cp2k in your project. Claude Code loads it when a task matches its description.
How do I install Dft Cp2k in Codex?
Run `npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a codex`. Or copy the skill folder (quantum-chemistry/dft-cp2k in jinzhezenggroup/computational-chemistry-agent-skills) into .agents/skills/dft-cp2k in your project. Codex loads it when a task matches its description.
Can I use Dft 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 jinzhezenggroup/computational-chemistry-agent-skills --skill dft-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/dft-cp2k, .gemini/skills/dft-cp2k, .github/skills/dft-cp2k and .opencode/skills/dft-cp2k in your project.
What does Dft Cp2k need to run?
SKILL.md names no scripts, command-line tools or credentials: Dft Cp2k is instructions for the agent only. Compatibility (from SKILL.md): Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements..
Does Dft Cp2k access the network?
SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.
Is Dft 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. Review the folder before installing.
What licence does Dft Cp2k use?
Dft Cp2k is published under the MIT licence (declared in SKILL.md). It allows redistribution, so the full SKILL.md is shown on this page.
How many tokens does Dft Cp2k use?
About 578 tokens (SKILL.md is roughly 2.3k 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 244 tokens, read only when the agent opens those files.
What are the alternatives to Dft Cp2k?
Skills that share tags, products or a category with Dft Cp2k: Astropy (zLanqing/codex-claude-academic-skills, 4.7k stars), Pymatgen (zLanqing/codex-claude-academic-skills, 4.7k stars), Cantera Ignition Delay (K-Dense-AI/scientific-agent-skills, 48k stars) and Weather (trpc-group/trpc-agent-go, 1.9k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Dft Cp2k?
jinzhezenggroup (a GitHub organization) maintains it in jinzhezenggroup/computational-chemistry-agent-skills, which has 148 GitHub stars. The repository holds 62 skills in this directory. The repository was last updated on October 9, 2026.
Source: jinzhezenggroup/computational-chemistry-agent-skills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.