Computational-chemistry-agent-skills dft-cp2k

Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K 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 "$T/quantum-chemistry/dft-cp2k" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-dft-cp2k && rm -rf "$T"

manifest: quantum-chemistry/dft-cp2k/SKILL.md

source content

CP2K Task Router

Use this skill as the top-level CP2K orchestration layer.

Purpose

This skill routes requests to one task-specific CP2K subskill path:

```
dft-cp2k/static
```
```
dft-cp2k/relax
```
```
dft-cp2k/md
```
```
dft-cp2k/electronic
```

Scope

This router skill should:

require user-provided structure or prerequisite context
classify request intent into one CP2K task type
collect minimal shared context before dispatch
delegate detailed parameter handling to selected subskill
enforce consistent output/handoff policy across subskills

This router skill should not:

own detailed templates for all CP2K tasks
execute or submit calculations
bypass subskill-specific guardrails

Hard requirement

The user must provide enough starting context:

structure input for
```
static
```
/
```
relax
```
/
```
md
```
prerequisite converged context for
```
electronic
```

If prerequisites are missing, stop and ask for them.

Routing rules

If user requests single-point SCF/energy: route to
```
dft-cp2k/static
```
.
If user requests geometry optimization: route to
```
dft-cp2k/relax
```
.
If user requests molecular dynamics: route to
```
dft-cp2k/md
```
.
If user requests electronic analysis workflow: route to
```
dft-cp2k/electronic
```
.
If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

do not invent missing basis/potential files
expose assumptions and unresolved scientific choices 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)