Ase Calculators

jinzhezenggroup/ase-calculators

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.

961 tokens

context cost

the whole folder, loaded on every use

files

instructions only

copies elsewhere

how many repositories repackaged it

118

stars on the repo

on the repository, not the skill itself

Install

one command, takes just this skill from the repository

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill ase-calculators

What comes with it

537 bytes besides the instruction

references/commands-and-workflow.md

The instruction itself

5 sections, as written by the author

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

How to use it

Copy the folder

Take jinzhezenggroup/ase-calculators from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

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.