Dft gpaw

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw

Agent skills to run computational-chemistry tasks, used in OpenClaw

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-gpaw

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What its author says it does

Copied from the file, not written here

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.

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

2.3 KB, as published. Nobody here has run it

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)