dft-siesta

Automate SIESTA workflow routing by classifying user intent and dispatching requests to task-specific subskills like static, relax, md, or electronic. This ensures prerequisites are checked before handing off to submission skills, enabling seamless orchestration without manual routing.

To run SIESTA geometry optimization, you need a runnable SIESTA environment and compatible pseudopotential or basis setup for your target elements. The router checks these prerequisites before ensuring consistent handoff to the relax subskill for execution.

Yes, you can use this router for molecular dynamics and electronic structure calculations. It classifies your SIESTA task type and dispatches the request to the appropriate md or electronic subskill, enforcing shared policies and upstream context requirements during handoff.

The best way to orchestrate multiple SIESTA task types is to provide a task request with structure and prerequisites. The router automatically classifies the task type and enforces consistent handoff to the relevant subskill, eliminating the need for manual routing and workflow management.

A SIESTA task request may fail to dispatch if upstream context requirements are missing or if the runnable SIESTA environment lacks compatible pseudopotentials and basis setup for the target elements. The router enforces these shared policies before allowing handoff to any subskill.

Yes, dft-siesta handles task dispatch for static, relax, md, and electronic calculation types. It routes your SIESTA request to the correct subskill based on classified user intent, ensuring prerequisites are met before executing the specific computational chemistry workflow.