Computational-chemistry-agent-skills dft-gpaw

Route GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill dispatches to the correct GPAW 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 "$T/quantum-chemistry/dft-gpaw" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-dft-gpaw && rm -rf "$T"

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

source content

GPAW Task Router

Use this skill as the top-level GPAW orchestration layer.

Purpose

This skill routes requests to one task-specific GPAW subskill path:

```
dft-gpaw/static
```
```
dft-gpaw/relax
```
```
dft-gpaw/dos
```
```
dft-gpaw/band
```

Scope

This router skill should:

require a user-provided structure or prerequisite run context
classify request intent into one GPAW task type
collect 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 task-specific Python templates for all cases
execute or submit calculations
bypass subskill-specific guardrails

Hard requirement

The user must provide enough starting context:

structure input for
```
static
```
/
```
relax
```
prerequisite ground-state context for
```
dos
```
/
```
band
```

If prerequisites are missing, stop and ask for them.

Routing rules

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

Shared policy for all subskills

do not invent missing physical parameters
do not fabricate restart context/results
expose assumptions explicitly
return handoff-ready task layout
if execution is requested, hand off to
```
dpdisp-submit
```

Output from router

Provide:

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