ase-workflows

Name: ase-workflows
Author: jinzhezenggroup

113stars23forks

How to install ase-workflows?

jinzhezenggroup/computational-chemistry-agent-skills/ase-workflows

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

Installs into the current project.

Summary

Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.

Files · 1

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SKILL.md

1	# ASE Workflows Router
2
3	Use this skill as the top-level ASE workflow orchestration layer.
4
5	## Purpose
6
7	This skill routes requests to one task-specific workflow subskill path:
8
9	- `ase/ase-workflows/static`
10	- `ase/ase-workflows/relax`
11	- `ase/ase-workflows/md`
12	- `ase/ase-workflows/neb`
13
14	## Scope
15
16	This router skill should:
17
18	- classify user intent into one ASE workflow type
19	- collect minimal task context (goal, convergence target, outputs)
20	- delegate detailed workflow controls to selected subskill
21	- request calculator backend via `ase/ase-calculators` router
22	- enforce consistent output/handoff policy
23
24	This router skill should not:
25
26	- hardcode backend-specific calculator parameters
27	- execute or submit calculations directly
28
29	## Routing rules
30
31	1. single-point energy/force/stress -> `ase/ase-workflows/static`
32	1. geometry optimization -> `ase/ase-workflows/relax`
33	1. finite-temperature trajectory -> `ase/ase-workflows/md`
34	1. reaction path / transition-state pathway -> `ase/ase-workflows/neb`
35
36	If intent is ambiguous, ask one focused clarification question.
37
38	## Shared policy for all workflow subskills
39
40	- separate workflow logic from backend adapter logic
41	- expose assumptions and unresolved choices
42	- return reproducible task layout and run script
43	- if execution is requested, hand off to `dpdisp-submit`
44
45	## Output from router
46
47	Provide:
48
49	1. selected workflow subskill path
50	1. why it was selected
51	1. missing minimum inputs (if any)
52	1. explicit next step (invoke selected subskill)

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Type

ase-workflows

113stars23forks

View on GitHub

How to install ase-workflows?

jinzhezenggroup/computational-chemistry-agent-skills/ase-workflows

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

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# ASE Workflows Router
2
3	Use this skill as the top-level ASE workflow orchestration layer.
4
5	## Purpose
6
7	This skill routes requests to one task-specific workflow subskill path:
8
9	- `ase/ase-workflows/static`
10	- `ase/ase-workflows/relax`
11	- `ase/ase-workflows/md`
12	- `ase/ase-workflows/neb`
13
14	## Scope
15
16	This router skill should:
17
18	- classify user intent into one ASE workflow type
19	- collect minimal task context (goal, convergence target, outputs)
20	- delegate detailed workflow controls to selected subskill
21	- request calculator backend via `ase/ase-calculators` router
22	- enforce consistent output/handoff policy
23
24	This router skill should not:
25
26	- hardcode backend-specific calculator parameters
27	- execute or submit calculations directly
28
29	## Routing rules
30
31	1. single-point energy/force/stress -> `ase/ase-workflows/static`
32	1. geometry optimization -> `ase/ase-workflows/relax`
33	1. finite-temperature trajectory -> `ase/ase-workflows/md`
34	1. reaction path / transition-state pathway -> `ase/ase-workflows/neb`
35
36	If intent is ambiguous, ask one focused clarification question.
37
38	## Shared policy for all workflow subskills
39
40	- separate workflow logic from backend adapter logic
41	- expose assumptions and unresolved choices
42	- return reproducible task layout and run script
43	- if execution is requested, hand off to `dpdisp-submit`
44
45	## Output from router
46
47	Provide:
48
49	1. selected workflow subskill path
50	1. why it was selected
51	1. missing minimum inputs (if any)
52	1. explicit next step (invoke selected subskill)

People who liked this also viewed

6 picks

Type