dft-gpaw

Name: dft-gpaw
Author: jinzhezenggroup

113stars23forks

How to install dft-gpaw?

jinzhezenggroup/computational-chemistry-agent-skills/dft-gpaw

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

Installs into the current project.

Summary

Route GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill dispatches to the correct GPAW subskill and enf

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SKILL.md

1	# GPAW Task Router
2
3	Use this skill as the top-level GPAW orchestration layer.
4
5	## Purpose
6
7	This skill routes requests to one task-specific GPAW subskill path:
8
9	- `dft-gpaw/static`
10	- `dft-gpaw/relax`
11	- `dft-gpaw/dos`
12	- `dft-gpaw/band`
13
14	## Scope
15
16	This router skill should:
17
18	- require a user-provided structure or prerequisite run context
19	- classify request intent into one GPAW task type
20	- collect minimal shared context before dispatch
21	- delegate detailed parameter handling to the selected subskill
22	- enforce consistent output/handoff policy across subskills
23
24	This router skill should not:
25
26	- own full task-specific Python templates for all cases
27	- execute or submit calculations
28	- bypass subskill-specific guardrails
29
30	## Hard requirement
31
32	The user must provide enough starting context:
33
34	- structure input for `static` / `relax`
35	- prerequisite ground-state context for `dos` / `band`
36
37	If prerequisites are missing, stop and ask for them.
38
39	## Routing rules
40
41	1. If user requests single-point SCF/energy: route to `dft-gpaw/static`.
42	1. If user requests geometry optimization: route to `dft-gpaw/relax`.
43	1. If user requests DOS workflow: route to `dft-gpaw/dos`.
44	1. If user requests band-structure workflow: route to `dft-gpaw/band`.
45	1. If intent is ambiguous, ask one focused clarification question before routing.
46
47	## Shared policy for all subskills
48
49	- do not invent missing physical parameters
50	- do not fabricate restart context/results
51	- expose assumptions explicitly
52	- return handoff-ready task layout
53	- if execution is requested, hand off to `dpdisp-submit`
54
55	## Output from router
56
57	Provide:
58
59	1. selected subskill path
60	1. why it was selected
61	1. minimal missing inputs (if any)
62	1. explicit next step (invoke selected subskill)

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dft-gpaw

113stars23forks

View on GitHub

How to install dft-gpaw?

jinzhezenggroup/computational-chemistry-agent-skills/dft-gpaw

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

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# GPAW Task Router
2
3	Use this skill as the top-level GPAW orchestration layer.
4
5	## Purpose
6
7	This skill routes requests to one task-specific GPAW subskill path:
8
9	- `dft-gpaw/static`
10	- `dft-gpaw/relax`
11	- `dft-gpaw/dos`
12	- `dft-gpaw/band`
13
14	## Scope
15
16	This router skill should:
17
18	- require a user-provided structure or prerequisite run context
19	- classify request intent into one GPAW task type
20	- collect minimal shared context before dispatch
21	- delegate detailed parameter handling to the selected subskill
22	- enforce consistent output/handoff policy across subskills
23
24	This router skill should not:
25
26	- own full task-specific Python templates for all cases
27	- execute or submit calculations
28	- bypass subskill-specific guardrails
29
30	## Hard requirement
31
32	The user must provide enough starting context:
33
34	- structure input for `static` / `relax`
35	- prerequisite ground-state context for `dos` / `band`
36
37	If prerequisites are missing, stop and ask for them.
38
39	## Routing rules
40
41	1. If user requests single-point SCF/energy: route to `dft-gpaw/static`.
42	1. If user requests geometry optimization: route to `dft-gpaw/relax`.
43	1. If user requests DOS workflow: route to `dft-gpaw/dos`.
44	1. If user requests band-structure workflow: route to `dft-gpaw/band`.
45	1. If intent is ambiguous, ask one focused clarification question before routing.
46
47	## Shared policy for all subskills
48
49	- do not invent missing physical parameters
50	- do not fabricate restart context/results
51	- expose assumptions explicitly
52	- return handoff-ready task layout
53	- if execution is requested, hand off to `dpdisp-submit`
54
55	## Output from router
56
57	Provide:
58
59	1. selected subskill path
60	1. why it was selected
61	1. minimal missing inputs (if any)
62	1. explicit next step (invoke selected subskill)

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6 picks

Type