Agent skill

Vasp

by Tai609 in Tai609/NebulaMat

Prepare, validate, run, and troubleshoot VASP DFT calculations for periodic materials.

Custom licenceAuto-check passedDevelopment

Install Vasp

skills CLI
$ npx skills add Tai609/NebulaMat --skill vasp -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI
$ gh skill install Tai609/NebulaMat vasp --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy
$ git clone --depth 1 https://github.com/Tai609/NebulaMat.git skills-src && mkdir -p .claude/skills && cp -r skills-src/runtime/aicc/tools/vasp .claude/skills/vasp && rm -rf skills-src

Use ~/.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/

Facts

Skill name
vasp
GitHub stars
100
Token cost
~2k tokens
SKILL.md length
697 words
Files
17 (incl. scripts, references)
Skills in repo
15
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: Pick the task type; before writing… → Preflight: uv run… → Execute via hpc-submit. → …
  • Ionic/cell relaxation
  • SKILL.md covers Required inputs, Where to find what, Workflow and Hard guardrails
  • Runs Python scripts from its folder; calls uv

What it does

Vasp is an agent skill from Tai609/NebulaMat. 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, VASPsol/VASPsol++ implicit-solvent and constant-potential setup, vibrational frequencies, Wulff construction…

Its SKILL.md is about 2k tokens, which your agent loads only when the skill is triggered. The skill folder holds 19 other files, including scripts and reference files (for example `examples/README.md`, `references/aimd.md` and `references/dos-band.md`).

It sits in Development, covering Diagrams. The repository describes itself as: NebulaMat scientific materials research workbench.

When your agent uses it

  • Ionic/cell relaxation
  • Charge-density difference
  • Adsorption energies
  • Vacancy formation

Example prompts

  • “/vasp”

Requirements

  • Python 3

Workflow steps

4 steps, taken from the first numbered list in SKILL.md.

  1. Pick the task type; before writing INCAR/KPOINTS/POTCAR/job scripts, load
  2. Preflight: uv run scripts/check_inputs.py RUNDIR must pass; for production HPC
  3. Execute via hpc-submit.
  4. Validate: uv run scripts/parse_vasp.py RUNDIR (add --free-only for fixed-bottom slabs); criteria in validation.md. On failure → errors.md…

What it can do on your machine

Read from SKILL.md and the folder at commit c906ed5. 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 3 files in scripts/ (Python), 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 2k tokens when it runs, and up to ~26k if it reads all its reference files. Until then it costs about 190 tokens; SKILL.md has 697 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~190
When it runs · the whole SKILL.md, loaded when a task matches
~2k
With references · SKILL.md plus every file in references/, read only if the agent opens them
~26k

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 697 words (~2,041 tokens).

“Task types: static (single-point), relax (ions ISIF=2 / cell ISIF=3), electronic (DOS/bands/charge-density difference/Bader/spin density/partial charge/ELF/work function — needs a converged run first; for COHP bonding analysis the lobster skill takes over from the static), reaction (adsorption/vacancy/reaction energies, surface thermodynamics, surface…”

— opening of SKILL.md by Tai609, Custom licence
name
vasp

Read the full SKILL.md on GitHub

Files

SKILL.md and 16 other files (scripts, references) in runtime/aicc/tools/vasp of Tai609/NebulaMat.

  • SKILL.md
  • examples/README.md
  • 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/bader_summary.py
  • scripts/check_inputs.py
  • scripts/parse_vasp.py

Open the folder on GitHubat commit c906ed5

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.

Vasp compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Vasp this skillTai609/NebulaMat100—~2kAutomated safety check: PassCustom licence
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JSON Canvasheyitsnoah/claudesidian2.6k18 repos~3.5kAutomated safety check: PassMIT
Diagram Designcathrynlavery/diagram-design47k1 repos~7.5kAutomated safety check: PassMIT
Fireworks Tech Graphtisfeng/Easydict15k1 repos~1.4kAutomated safety check: PassMIT
Excalidraw Diagramcoleam00/excalidraw-diagram-skill5k2 repos~6.1kAutomated safety check: PassNone

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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 Tai609/NebulaMat. 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 Tai609/NebulaMat --skill vasp -a claude-code`. Or copy the skill folder (runtime/aicc/tools/vasp in Tai609/NebulaMat) 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 Tai609/NebulaMat --skill vasp -a codex`. Or copy the skill folder (runtime/aicc/tools/vasp in Tai609/NebulaMat) 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 Tai609/NebulaMat --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 Python for the scripts in its folder and the command-line tools its instructions call (uv). Our summary lists: Python 3.

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 2k tokens (SKILL.md is roughly 8.2k 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 24k 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, 81k stars), JSON Canvas (heyitsnoah/claudesidian, 2.6k stars), Diagram Design (cathrynlavery/diagram-design, 47k 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?

Tai609 (a GitHub user) maintains it in Tai609/NebulaMat, which has 100 GitHub stars. The repository holds 15 skills in this directory. The repository was last updated on September 6, 2026.

Source: Tai609/NebulaMat on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.