How do I install the Dft Vasp skill?

Run npx skillmds@latest add gabrielmoreira/dft-vasp in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is Dft Vasp safe to use?

This skill has not completed SkillMD's automated safety review yet. Independent scanners report: SkillSpector: PASS, Skill Scanner: PASS. Capability flags: docs only. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with Dft Vasp?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is Dft Vasp free to use?

Yes. Installing skills from SkillMD is free. This skill is licensed under LGPL-3.

Who published Dft Vasp?

gabrielmoreira (@gabrielmoreira) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Dft Vasp by gabrielmoreira — Agent Skill

Name: Dft Vasp
Rating: 4.666666666666667 (3 reviews)
Author: gabrielmoreira

Dft Vasp

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.

gabrielmoreira Updated Sep 9, 2026 17 repo stars

File contents

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

If user requests single-point energy/electronic SCF: route to dft-vasp/static.
If user requests geometry optimization: route to dft-vasp/relax.
If user requests density of states workflow: route to dft-vasp/dos.
If user requests band-structure workflow: route to dft-vasp/band.
If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

do not invent pseudopotentials
expose assumptions explicitly
report unresolved scientific choices
return handoff-ready task directory
if execution is requested, hand off to dpdisp-submit

Output from router

Provide:

selected subskill name
why it was selected
minimal required inputs still missing (if any)
explicit next step (invoke selected subskill)

---name: dft-vaspdescription: 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.license: LGPL-3.0-or-later--- # 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`. 1. If user requests band-structure workflow: route to `dft-vasp/band`. 1. If intent is ambiguous, ask one focused clarification question before routing. ## Shared policy for all subskills - do not invent pseudopotentials - expose assumptions explicitly - report unresolved scientific choices - return handoff-ready task directory - if execution is requested, hand off to `dpdisp-submit` ## Output from router Provide: 1. selected subskill name 1. why it was selected 1. minimal required inputs still missing (if any) 1. explicit next step (invoke selected subskill)

Frequently asked questions