Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/atomistic-workflows/ase/ase-calculators" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-ase-calculators && rm -rf "$T"

manifest: atomistic-workflows/ase/ase-calculators/SKILL.md

source content

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