dft-cp2k

Automate CP2K workflows by classifying user intent into task types like static, relax, md, or electronic, then dispatching to the matching subskill. This routing ensures a consistent handoff-ready layout without executing jobs directly.

Orchestrate a CP2K request by routing it to the electronic subskill path. The router validates prerequisites, selects the appropriate path, and prepares a handoff-ready task layout for the subskill to process.

Yes, you need a runnable CP2K environment and suitable basis or pseudopotential data. The router requires these prerequisites to validate requests and successfully hand off the task layout to the chosen subskill.

No, you cannot use this router to execute molecular dynamics jobs directly. It avoids executing jobs directly and instead classifies the request, validates prerequisites, and prepares a handoff-ready task layout for the md subskill.

The limitation is that the router only classifies into static, relax, md, or electronic task types. It exposes unresolved choices and assumptions to the user, requiring prerequisite validation before dispatching to the selected subskill path.