dos

Name: dos
Author: jinzhezenggroup

113stars23forks

How to install dos?

jinzhezenggroup/computational-chemistry-agent-skills/dos

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

Installs into the current project.

Summary

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.

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SKILL.md

1	# GPAW DOS Preparation (Subskill)
2
3	## Scope
4
5	This skill prepares DOS-stage tasks only.
6
7	It should:
8
9	- verify prerequisite ground-state context
10	- prepare DOS script/settings
11	- report assumptions and unresolved choices
12
13	It should not submit or execute jobs.
14
15	## Prerequisites
16
17	Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).
18
19	If prerequisites are missing, stop and ask for them.
20
21	## Must provide
22
23	- source ground-state context path
24	- DOS intent (`total` or `projected`)
25	- energy-window / broadening policy
26	- k-point/density policy for DOS stage
27
28	## Usually should be explicit
29
30	- projection channel choices
31	- smearing/broadening parameters
32	- output grid resolution
33
34	## Expected output
35
36	1. DOS-stage script/input updates
37	1. prerequisite check summary
38	1. settings summary and assumptions
39	1. handoff note to `dpdisp-submit` if execution is requested

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