ase-calculators

name	ase-calculators
description	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.
compatibility	Requires Python environment with ASE and selected backend packages installed.
license	MIT
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://gitlab.com/ase/ase"}

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

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

Shared output contract

Return:

1. selected adapter path
2. backend configuration summary
3. unresolved backend prerequisites