Computational-chemistry-agent-skills gpaw

Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.

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

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

source content

ASE GPAW Adapter (Subskill)

Scope

This adapter configures GPAW backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

GPAW mode (
```
PW
```
/
```
LCAO
```
/
```
FD
```
)
XC choice
k-point policy
convergence controls

Usually should be explicit

occupation/smearing policy
spin setup
restart/checkpoint policy

Expected output

calculator configuration payload
backend assumptions and prerequisites
unresolved backend choices