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Ase

jinzhezenggroup/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.

3k tokens
context cost
the whole folder, loaded on every use
11
files
instructions only
0
copies elsewhere
how many repositories repackaged it
118
stars on the repo
on the repository, not the skill itself

Install

one command, takes just this skill from the repository 
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill ase

What comes with it

1 241 bytes besides the instruction
ase-calculators/references/commands-and-workflow.md
ase-workflows/references/commands-and-workflow.md

The instruction itself

5 sections, as written by the author

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

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

Output from top-level router

Provide:

  • selected ASE branch path
  • reason for branch selection
  • missing minimum inputs
  • explicit next delegation step

How to use it

Copy the folder

Take jinzhezenggroup/ase from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.