Dos

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw/dos

Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.From its SKILL.md

Install

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

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

1.4 KB, 187 tokens by cl100k_base, as published. Nobody here has run it

GPAW DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage tasks only.

It should:

verify prerequisite ground-state context
prepare DOS script/settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).

If prerequisites are missing, stop and ask for them.

Must provide

source ground-state context path
DOS intent (total or projected)
energy-window / broadening policy
k-point/density policy for DOS stage

Usually should be explicit

projection channel choices
smearing/broadening parameters
output grid resolution

Expected output

DOS-stage script/input updates
prerequisite check summary
settings summary and assumptions
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.