Ase

Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need backend-agnostic workflow orchestration while keeping calculator-specific setup isolated in adapter subskills, with reproducible task preparation as output.

gabrielmoreira Updated 17 repo stars

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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

gabrielmoreira/agent-skills-mirror/tree/main/mirrors/repos/jinzhezenggroup@computational-chemistry-agent-skills/atomistic-workflows/ase commit 2dfc8d8f56

Frequently asked questions

npx skillmds@latest add gabrielmoreira/ase