Computational-chemistry-agent-skills ase

Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need backend-agnostic workflow orchestration while keeping calculator-specific setup isolated in adapter subskills, with reproducible task preparation as output.

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 "$T/atomistic-workflows/ase" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-ase && rm -rf "$T"

manifest: atomistic-workflows/ase/SKILL.md

source content

ASE Top-Level Router

Use this skill as the unified entry point for ASE ecosystem tasks.

Purpose

This skill routes requests to one branch under the ASE tree:

```
ase/ase-workflows
```
```
ase/ase-calculators
```

Scope

This top-level router should:

decide whether the request is workflow-level or backend-adapter-level
gather the minimum context required for the selected branch
delegate details to the corresponding branch router
keep workflow logic and backend logic separated

This top-level router should not:

hardcode task-specific or backend-specific parameters directly
execute calculations directly

Routing rules

task intent is static/relax/md/neb workflow ->
```
ase/ase-workflows
```
task intent is backend selection/configuration ->
```
ase/ase-calculators
```
if mixed request, route to
```
ase/ase-workflows
```
first, then call
```
ase/ase-calculators
```
as dependency

Output from top-level router

Provide:

selected ASE branch path
reason for branch selection
missing minimum inputs
explicit next delegation step