ase

Name: ase
Author: jinzhezenggroup

113stars23forks

How to install ase?

jinzhezenggroup/computational-chemistry-agent-skills/ase

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

Installs into the current project.

Summary

Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need backend-agnostic workflow orchestration while keeping calculator-specific setup isolated in adapter subskills, with reproducible task preparati

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SKILL.md

1	# ASE Top-Level Router
2
3	Use this skill as the unified entry point for ASE ecosystem tasks.
4
5	## Purpose
6
7	This skill routes requests to one branch under the ASE tree:
8
9	- `ase/ase-workflows`
10	- `ase/ase-calculators`
11
12	## Scope
13
14	This top-level router should:
15
16	- decide whether the request is workflow-level or backend-adapter-level
17	- gather the minimum context required for the selected branch
18	- delegate details to the corresponding branch router
19	- keep workflow logic and backend logic separated
20
21	This top-level router should not:
22
23	- hardcode task-specific or backend-specific parameters directly
24	- execute calculations directly
25
26	## Routing rules
27
28	1. task intent is static/relax/md/neb workflow -> `ase/ase-workflows`
29	1. task intent is backend selection/configuration -> `ase/ase-calculators`
30	1. if mixed request, route to `ase/ase-workflows` first, then call `ase/ase-calculators` as dependency
31
32	## Output from top-level router
33
34	Provide:
35
36	1. selected ASE branch path
37	1. reason for branch selection
38	1. missing minimum inputs
39	1. explicit next delegation step

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Type

ase

113stars23forks

View on GitHub

How to install ase?

jinzhezenggroup/computational-chemistry-agent-skills/ase

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

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# ASE Top-Level Router
2
3	Use this skill as the unified entry point for ASE ecosystem tasks.
4
5	## Purpose
6
7	This skill routes requests to one branch under the ASE tree:
8
9	- `ase/ase-workflows`
10	- `ase/ase-calculators`
11
12	## Scope
13
14	This top-level router should:
15
16	- decide whether the request is workflow-level or backend-adapter-level
17	- gather the minimum context required for the selected branch
18	- delegate details to the corresponding branch router
19	- keep workflow logic and backend logic separated
20
21	This top-level router should not:
22
23	- hardcode task-specific or backend-specific parameters directly
24	- execute calculations directly
25
26	## Routing rules
27
28	1. task intent is static/relax/md/neb workflow -> `ase/ase-workflows`
29	1. task intent is backend selection/configuration -> `ase/ase-calculators`
30	1. if mixed request, route to `ase/ase-workflows` first, then call `ase/ase-calculators` as dependency
31
32	## Output from top-level router
33
34	Provide:
35
36	1. selected ASE branch path
37	1. reason for branch selection
38	1. missing minimum inputs
39	1. explicit next delegation step

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6 picks

Type