Computational-chemistry-agent-skills static

Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.

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 "$T/quantum-chemistry/dft-gpaw/static" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-static-248073 && rm -rf "$T"

manifest: quantum-chemistry/dft-gpaw/static/SKILL.md

source content

GPAW Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

structure input in backend-friendly format
task Python script (ASE + GPAW setup)
output/restart naming policy

It should not submit or execute jobs.

Must provide

structure input
XC functional choice
basis mode (
```
PW
```
/
```
LCAO
```
/
```
FD
```
) with key numerical settings
k-point policy
SCF convergence policy

Usually should be explicit

occupation/smearing settings
spin mode (
```
spinpol
```
) and initial moments when relevant
output checkpoints (for restart/post-processing)

Expected output

static-task script/input layout
settings summary and assumptions
unresolved choices for user confirmation
handoff note to
```
dpdisp-submit
```
if execution is requested