Archify Diagrams
tt-a1i/archify
Creates interactive architecture, workflow, sequence, data-flow and lifecycle diagrams as standalone HTML with inline SVG, themes and image or video export.
Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials.
Install Vasp
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill vasp -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist vasp --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/vasp .claude/skills/vasp && 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 "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .claude/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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/vaspType 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 vasp -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist vasp --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/vasp .agents/skills/vasp && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .agents/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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 vasp -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist vasp --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/vasp .cursor/skills/vasp && 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 "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .cursor/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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/vasp--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 vasp -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist vasp --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/vasp .gemini/skills/vasp && 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 "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .gemini/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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 vaspInstalls 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 vasp -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/vasp .github/skills/vasp && 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 "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .github/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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 vasp -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 vasp --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/vasp .opencode/skills/vasp && 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 "vasp" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/vasp into .opencode/skills/vasp/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp", 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
vasp- GitHub stars
- 145
- Token cost
- ~1.1k tokens
- SKILL.md length
- 327 words
- Files
- 22 (incl. scripts, references)
- Skills in repo
- 21
- Repo updated
- First seen
- Licence
- Custom licence
At a glance
Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials.
- Works in 4 steps: Choose the task and load… → Run uv run scripts/check_inputs.py with… → Execute through hpc-submit, preserving… → …
- Ionic/cell relaxation
- SKILL.md covers Required inputs, Route map, Workflow and Hard guardrails
- Calls uv
What it does
Vasp is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials. Use for static SCF, ionic/cell relaxation, DOS, band structure, charge-density difference, Bader analysis, spin density, partial charge, ELF, work functions, magnetization, adsorption energies, vacancy formation, reaction energies, surface thermodynamics, surface reaction kinetics, electrocatalytic CHE step diagrams and surface Pourbaix diagrams, VASPsol/VASPsol++ implicit-solvent and constant-potential setup, vibrational…
Its SKILL.md is about 1.1k tokens, which your agent loads only when the skill is triggered. The skill folder holds 24 other files, including scripts and reference files (for example `examples/README.md`, `examples/surface-pourbaix-audit/README.md` and `examples/surface-pourbaix-audit/expected-output.md`).
It sits in Development, covering Diagrams.
When your agent uses it
- Ionic/cell relaxation
- Charge-density difference
- Adsorption energies
- Vacancy formation
Example prompts
- “/vasp”
Workflow steps
4 steps, taken from the first numbered list in SKILL.md.
- Choose the task and load references/running.md plus the matching specialized
- Run uv run scripts/check_inputs.py with the production policy in
- Execute through hpc-submit, preserving the exact inputs and runtime provenance.
- Run scripts/parse_vasp.py and apply task-specific validation. On failure, match
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
Vasp loads about 1.1k tokens when it runs, and up to ~26k if it reads all its reference files. Until then it costs about 198 tokens; SKILL.md has 327 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 327 words (~1,141 tokens).
- name
- vasp
Files
SKILL.md and 21 other files (scripts, references) in tools/vasp of JCLiuGroup/AI-Computational-Chemist.
- SKILL.md
- examples/README.md
- examples/surface-pourbaix-audit/README.md
- examples/surface-pourbaix-audit/expected-output.md
- examples/surface-pourbaix-audit/states.csv
- references/aimd.md
- references/dos-band.md
- references/electrochemistry.md
- references/electronic-analysis.md
- references/errors.md
- references/gpu-openacc.md
- references/resources.md
- references/running.md
- references/u-values-magmom.md
- references/validation.md
- references/volumetric-visualization.md
- references/vtst-neb-dimer.md
- scripts
- … and 4 more
Open the folder on GitHubat commit e27b555
Compare with similar skills
Vasp 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 |
|---|---|---|---|---|---|---|
| Vasp this skillJCLiuGroup/AI-Computational-Chemist | 145 | — | ~1.1k | Automated safety check: Pass | Custom licence | |
| Archify Diagramstt-a1i/archify | 79k | — | ~2.9k | Automated safety check: Pass | MIT | |
| JSON Canvasheyitsnoah/claudesidian | 2.6k | 18 repos | ~3.5k | Automated safety check: Pass | MIT | |
| Diagram Designcathrynlavery/diagram-design | 45k | 1 repos | ~7.5k | Automated safety check: Pass | MIT | |
| Fireworks Tech Graphtisfeng/Easydict | 15k | 1 repos | ~1.4k | Automated safety check: Pass | MIT | |
| Excalidraw Diagramcoleam00/excalidraw-diagram-skill | 5k | 2 repos | ~6.1k | Automated safety check: Pass | None |
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Related
Categories
Questions about Vasp
What does Vasp do?
Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials. Vasp is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials.
When should I use Vasp?
Vasp fits situations like: ionic/cell relaxation; charge-density difference; adsorption energies; vacancy formation.
How do I install Vasp in Claude Code?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill vasp -a claude-code`. Or copy the skill folder (tools/vasp in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/vasp in your project. Claude Code loads it when a task matches its description.
How do I install Vasp in Codex?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill vasp -a codex`. Or copy the skill folder (tools/vasp in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/vasp in your project. Codex loads it when a task matches its description.
Can I use Vasp 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 vasp -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/vasp, .gemini/skills/vasp, .github/skills/vasp and .opencode/skills/vasp in your project.
What does Vasp need to run?
Going by SKILL.md and its folder, Vasp needs the command-line tools its instructions call (uv).
Does Vasp 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 Vasp 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 Vasp use?
Vasp 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 Vasp use?
About 1.1k tokens (SKILL.md is roughly 4.6k 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 25k tokens, read only when the agent opens those files.
What are the alternatives to Vasp?
Skills that share tags, products or a category with Vasp: Archify Diagrams (tt-a1i/archify, 79k stars), JSON Canvas (heyitsnoah/claudesidian, 2.6k stars), Diagram Design (cathrynlavery/diagram-design, 45k stars) and Fireworks Tech Graph (tisfeng/Easydict, 15k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Vasp?
JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 145 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.