mcpbeat

Ase Workflows

jinzhezenggroup/ase-workflows

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
6
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-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)

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.