jinzhezenggroup/computational-chemistry-agent-skills/ase

ASE Top-Level Router

Use this skill as the unified entry point for ASE ecosystem tasks.

Purpose

This skill routes requests to one branch under the ASE tree:

• ase/ase-workflows
• ase/ase-calculators

Scope

This top-level router should:

• decide whether the request is workflow-level or backend-adapter-level
• gather the minimum context required for the selected branch
• delegate details to the corresponding branch router
• keep workflow logic and backend logic separated

This top-level router should not:

• hardcode task-specific or backend-specific parameters directly
• execute calculations directly

Routing rules

1. task intent is static/relax/md/neb workflow -> ase/ase-workflows
2. task intent is backend selection/configuration -> ase/ase-calculators
3. if mixed request, route to ase/ase-workflows first, then call ase/ase-calculators as dependency

Output from top-level router

Provide:

1. selected ASE branch path
2. reason for branch selection
3. missing minimum inputs
4. explicit next delegation step