GPAW DOS Preparation (Subskill)
SkillAI & modelsPrepare 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.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the GPAW DOS Preparation (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in quantum-chemistry/dft-gpaw/dos/SKILL.md and read by ahel’s review.
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 (
totalorprojected) - 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-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
dos- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills