dft-vasp SKILL.md skillA
dft-vasp from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dft-vasp@v0.2.0Pins v0.2.0 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
quantum-chemistry/dft-vasp/SKILL.md- Versions recorded
- 2
- Latest version
- v0.2.0, committed Mar 23, 2026
- First version recorded
- Mar 23, 2026
- Size
- 2,405 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# VASP Task Router Use this skill as the **top-level VASP orchestration layer**. ## Purpose This skill routes the request to one task-specific VASP subskill path: - `dft-vasp/static` - `dft-vasp/relax` - `dft-vasp/dos` - `dft-vasp/band` ## Scope This router skill should: - require a user-provided structure or prerequisite run artifacts - classify user intent into one VASP task type - collect only minimal shared context before dispatch - delegate detailed parameter handling to the selected subskill - enforce consistent output/handoff policy across subskills This router skill should **not**: - own full INCAR/KPOINTS templates for all tasks - execute or submit calculations - bypass task-specific guardrails ## Hard requirement The user must provide enough starting context: - structure input for `static` / `relax` - prerequisite SCF artifacts for `dos` / `band` when required If prerequisites are missing, stop and ask for them. ## Routing rules 1. If user requests single-point energy/electronic SCF: route to `dft-vasp/static`. 1. If user requests geometry optimization: route to `dft-vasp/relax`. 1. If user requests density of states workflow: route to `dft-vasp/dos`. …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dft-vasp@sha256:edff8d513a966038The line at the top of this page pins the label v0.2.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_26ij7qrb7grwhnih)
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Versions
The registry has recorded 2 versions of this file, all committed on Mar 23, 2026.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v0.2.0 latest | 2026-03-23 | 622da72 | 2,405 B | A | view · diff |
| v0.2.0 | 2026-03-23 | 377b980 | 2,391 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (2405 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_26ij7qrb7grwhnih GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dft-vasp GET https://markdownregistry.com/api/v1/blob/edff8d513a96603881581a4f25a0c1d657ae13ac5b612825a01259afddf6170a
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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