Ase Workflows Agent Skill

Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.

2k 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-workflows

What comes with it

704 bytes besides the instruction

references/commands-and-workflow.md

The instruction itself

6 sections, as written by the author

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

single-point energy/force/stress -> ase/ase-workflows/static
geometry optimization -> ase/ase-workflows/relax
finite-temperature trajectory -> ase/ase-workflows/md
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:

selected workflow subskill path
why it was selected
missing minimum inputs (if any)
explicit next step (invoke selected subskill)

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How to use it

Copy the folder

Take jinzhezenggroup/ase-workflows 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.