Ase

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase

Agent skills to run computational-chemistry tasks, used in OpenClaw

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill ase

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What its author says it does

Copied from the file, not written here

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.

The file declares its own license as MIT. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.7 KB, as published. Nobody here has run it

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