band

Name: band
Author: jinzhezenggroup

113stars23forks

How to install band?

jinzhezenggroup/computational-chemistry-agent-skills/band

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

Installs into the current project.

Summary

Prepare GPAW band-structure workflow scripts from existing ground-state context and user-specified k-path settings. Use when the user requests electronic band-structure calculations with explicit prerequisite checks and path-definition handling.

Files · 1

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SKILL.md

1	# GPAW Band Preparation (Subskill)
2
3	## Scope
4
5	This skill prepares band-structure-stage tasks only.
6
7	It should:
8
9	- verify prerequisite ground-state context
10	- generate or validate high-symmetry k-path settings
11	- prepare stage-appropriate script/settings
12	- report assumptions and unresolved choices
13
14	It should not submit or execute jobs.
15
16	## Prerequisites
17
18	Require explicit prior converged ground-state context and a clear path convention.
19
20	If prerequisites are missing, stop and ask for them.
21
22	## Must provide
23
24	- source ground-state context path
25	- k-path convention or explicit path
26	- points-per-segment / resolution policy
27	- band intent and output expectations
28
29	## Usually should be explicit
30
31	- symmetry/path generator source
32	- spin/channel projection expectations
33	- plotting/export format expectations
34
35	## Expected output
36
37	1. band-stage script/input updates
38	1. k-path summary
39	1. prerequisite check summary
40	1. settings summary and assumptions
41	1. handoff note to `dpdisp-submit` if execution is requested

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Type

band

113stars23forks

View on GitHub

How to install band?

jinzhezenggroup/computational-chemistry-agent-skills/band

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

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# GPAW Band Preparation (Subskill)
2
3	## Scope
4
5	This skill prepares band-structure-stage tasks only.
6
7	It should:
8
9	- verify prerequisite ground-state context
10	- generate or validate high-symmetry k-path settings
11	- prepare stage-appropriate script/settings
12	- report assumptions and unresolved choices
13
14	It should not submit or execute jobs.
15
16	## Prerequisites
17
18	Require explicit prior converged ground-state context and a clear path convention.
19
20	If prerequisites are missing, stop and ask for them.
21
22	## Must provide
23
24	- source ground-state context path
25	- k-path convention or explicit path
26	- points-per-segment / resolution policy
27	- band intent and output expectations
28
29	## Usually should be explicit
30
31	- symmetry/path generator source
32	- spin/channel projection expectations
33	- plotting/export format expectations
34
35	## Expected output
36
37	1. band-stage script/input updates
38	1. k-path summary
39	1. prerequisite check summary
40	1. settings summary and assumptions
41	1. handoff note to `dpdisp-submit` if execution is requested

People who liked this also viewed

6 picks

Type