Ase calculators

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

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

Install

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

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What its author says it does

Copied from the file, not written here

Route ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.

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

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ASE Calculators Router

Use this skill as the top-level ASE calculator adapter layer.

Purpose

This skill routes backend selection to one adapter subskill path:

ase/ase-calculators/gpaw
ase/ase-calculators/mace

Scope

This router skill should:

identify backend requested by user or workflow
verify minimum backend prerequisites
delegate backend-specific calculator configuration
return adapter configuration summary to workflow layer

This router skill should not:

own workflow-level logic (relax, md, neb controls)
execute calculations directly

Routing rules

GPAW backend requested -> ase/ase-calculators/gpaw
MACE backend requested -> ase/ase-calculators/mace
if backend unspecified, propose options and ask one focused question

Shared output contract

Return:

selected adapter path
backend configuration summary
unresolved backend prerequisites