dft-vasp

Name: dft-vasp
Author: jinzhezenggroup

113stars23forks

How to install dft-vasp?

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

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

Installs into the current project.

Summary

Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; i

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SKILL.md

1	# VASP Task Router
2
3	Use this skill as the top-level VASP orchestration layer.
4
5	## Purpose
6
7	This skill routes the request to one task-specific VASP subskill path:
8
9	- `dft-vasp/static`
10	- `dft-vasp/relax`
11	- `dft-vasp/dos`
12	- `dft-vasp/band`
13
14	## Scope
15
16	This router skill should:
17
18	- require a user-provided structure or prerequisite run artifacts
19	- classify user intent into one VASP task type
20	- collect only 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 INCAR/KPOINTS templates for all tasks
27	- execute or submit calculations
28	- bypass task-specific guardrails
29
30	## Hard requirement
31
32	The user must provide enough starting context:
33
34	- structure input for `static` / `relax`
35	- prerequisite SCF artifacts for `dos` / `band` when required
36
37	If prerequisites are missing, stop and ask for them.
38
39	## Routing rules
40
41	1. If user requests single-point energy/electronic SCF: route to `dft-vasp/static`.
42	1. If user requests geometry optimization: route to `dft-vasp/relax`.
43	1. If user requests density of states workflow: route to `dft-vasp/dos`.
44	1. If user requests band-structure workflow: route to `dft-vasp/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 pseudopotentials
50	- expose assumptions explicitly
51	- report unresolved scientific choices
52	- return handoff-ready task directory
53	- if execution is requested, hand off to `dpdisp-submit`
54
55	## Output from router
56
57	Provide:
58
59	1. selected subskill name
60	1. why it was selected
61	1. minimal required inputs still missing (if any)
62	1. explicit next step (invoke selected subskill)

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dft-vasp

113stars23forks

View on GitHub

How to install dft-vasp?

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

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

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# VASP Task Router
2
3	Use this skill as the top-level VASP orchestration layer.
4
5	## Purpose
6
7	This skill routes the request to one task-specific VASP subskill path:
8
9	- `dft-vasp/static`
10	- `dft-vasp/relax`
11	- `dft-vasp/dos`
12	- `dft-vasp/band`
13
14	## Scope
15
16	This router skill should:
17
18	- require a user-provided structure or prerequisite run artifacts
19	- classify user intent into one VASP task type
20	- collect only 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 INCAR/KPOINTS templates for all tasks
27	- execute or submit calculations
28	- bypass task-specific guardrails
29
30	## Hard requirement
31
32	The user must provide enough starting context:
33
34	- structure input for `static` / `relax`
35	- prerequisite SCF artifacts for `dos` / `band` when required
36
37	If prerequisites are missing, stop and ask for them.
38
39	## Routing rules
40
41	1. If user requests single-point energy/electronic SCF: route to `dft-vasp/static`.
42	1. If user requests geometry optimization: route to `dft-vasp/relax`.
43	1. If user requests density of states workflow: route to `dft-vasp/dos`.
44	1. If user requests band-structure workflow: route to `dft-vasp/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 pseudopotentials
50	- expose assumptions explicitly
51	- report unresolved scientific choices
52	- return handoff-ready task directory
53	- if execution is requested, hand off to `dpdisp-submit`
54
55	## Output from router
56
57	Provide:
58
59	1. selected subskill name
60	1. why it was selected
61	1. minimal required inputs still missing (if any)
62	1. explicit next step (invoke selected subskill)

People who liked this also viewed

6 picks

Type