Dos Agent Skill
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.
Install
one command, takes just this skill from the repositorynpx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dosThe instruction itself
6 sections, as written by the authorGPAW 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 (
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
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How to use it
Take jinzhezenggroup/dos from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.