Computational-chemistry-agent-skills static

Prepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.

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

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

source content

ASE Static Workflow (Subskill)

Scope

This subskill prepares static workflow tasks only.

It should generate:

workflow script/layout for single-point evaluation
standardized output policy (energy/forces/stress)
backend adapter integration points

Must provide

structure input
selected backend adapter
requested properties (energy/force/stress)

Expected output

static workflow script/layout
requested-property checklist
assumptions and unresolved choices
handoff note to
```
dpdisp-submit
```
if execution is requested