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Ase Workflows | Skills Pool

Skill File

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.

jinzhezenggroup36 starsMar 24, 2026

Occupation
Categories: Architecture Patterns

Skill Content

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

Related Skills

Quick Install

Ase Workflows

npx skills add jinzhezenggroup/computational-chemistry-agent-skills

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Author: jinzhezenggroup
stars: 36
Updated: Mar 24, 2026
Occupation

On this page

01ASE Workflows Router

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)

02

Purpose

04Routing rules

05Shared policy for all workflow subskills

06Output from router

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