Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/dft-vasp" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-dft-vasp && rm -rf "$T"

manifest: quantum-chemistry/dft-vasp/SKILL.md

source content

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)