| name | dft-cp2k |
| description | 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. |
| compatibility | Requires a runnable CP2K environment and suitable basis/pseudopotential data for target elements. |
| license | GPL-3.0-only |
| metadata | {"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"} |
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
GPUMD / NEP integration
CP2K is a common DFT backend for generating NEP training labels, especially
for large systems where linear-scaling methods are advantageous.
Output from router
Provide:
- selected subskill path
- why it was selected
- minimal missing inputs (if any)
- explicit next step (invoke selected subskill)