Computational-chemistry-agent-skills ase-workflows

Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.

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

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

source content

ASE Workflows Router

Use this skill as the top-level ASE workflow orchestration layer.

Purpose

This skill routes requests to one task-specific workflow subskill path:

```
ase/ase-workflows/static
```
```
ase/ase-workflows/relax
```
```
ase/ase-workflows/md
```
```
ase/ase-workflows/neb
```

Scope

This router skill should:

classify user intent into one ASE workflow type
collect minimal task context (goal, convergence target, outputs)
delegate detailed workflow controls to selected subskill
request calculator backend via
```
ase/ase-calculators
```
router
enforce consistent output/handoff policy

This router skill should not:

hardcode backend-specific calculator parameters
execute or submit calculations directly

Routing rules

single-point energy/force/stress ->
```
ase/ase-workflows/static
```
geometry optimization ->
```
ase/ase-workflows/relax
```
finite-temperature trajectory ->
```
ase/ase-workflows/md
```
reaction path / transition-state pathway ->
```
ase/ase-workflows/neb
```

If intent is ambiguous, ask one focused clarification question.

Shared policy for all workflow subskills

separate workflow logic from backend adapter logic
expose assumptions and unresolved choices
return reproducible task layout and run script
if execution is requested, hand off to
```
dpdisp-submit
```

Output from router

Provide:

selected workflow subskill path
why it was selected
missing minimum inputs (if any)
explicit next step (invoke selected subskill)