Ase Agent Skill

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

files

instructions only

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

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24k tokens

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.