jinzhezenggroup/computational-chemistry-agent-skills/ase-workflows

ASE Workflows Router

Use this skill as the top-level ASE workflow orchestration layer.

Purpose

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

• ase/ase-workflows/static
• ase/ase-workflows/relax
• ase/ase-workflows/md
• ase/ase-workflows/neb

Scope

This router skill should:

• classify user intent into one ASE workflow type
• collect minimal task context (goal, convergence target, outputs)
• delegate detailed workflow controls to selected subskill
• request calculator backend via ase/ase-calculators router
• enforce consistent output/handoff policy

This router skill should not:

• hardcode backend-specific calculator parameters
• execute or submit calculations directly

Routing rules

1. single-point energy/force/stress -> ase/ase-workflows/static
2. geometry optimization -> ase/ase-workflows/relax
3. finite-temperature trajectory -> ase/ase-workflows/md
4. reaction path / transition-state pathway -> ase/ase-workflows/neb

If intent is ambiguous, ask one focused clarification question.

Shared policy for all workflow subskills

• separate workflow logic from backend adapter logic
• expose assumptions and unresolved choices
• return reproducible task layout and run script
• if execution is requested, hand off to dpdisp-submit

Output from router

Provide:

1. selected workflow subskill path
2. why it was selected
3. missing minimum inputs (if any)
4. explicit next step (invoke selected subskill)