dos · v0.1.0 · 2026-03-23 · sha256 38a52d3420cb9c8c
dos v0.1.0A
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--- name: dos description: 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. compatibility: Requires prerequisite ground-state context and runnable GPAW+ASE Python environment. catalog-hidden: true license: LGPL-3.0-or-later metadata: author: qqgu version: 0.1.0 repository: https://gitlab.com/gpaw/gpaw --- # 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 1. DOS-stage script/input updates 1. prerequisite check summary 1. settings summary and assumptions 1. handoff note to `dpdisp-submit` if execution is requested