Ase Calculators Agent Skill
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.
Install
one command, takes just this skill from the repositorynpx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill ase-calculatorsWhat comes with it
537 bytes besides the instructionThe instruction itself
5 sections, as written by the authorASE 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,nebcontrols) - 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
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How to use it
Take jinzhezenggroup/ase-calculators from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.