| 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/gpawase/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
