Static

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw/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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill static

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

Copied from the file, not written here

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.3 KB, 183 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.