static

Name: static
Author: jinzhezenggroup

113stars23forks

How to install static?

jinzhezenggroup/computational-chemistry-agent-skills/static

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

Installs into the current project.

Summary

Prepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.

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SKILL.md

1	# ASE Static Workflow (Subskill)
2
3	## Scope
4
5	This subskill prepares static workflow tasks only.
6
7	It should generate:
8
9	- workflow script/layout for single-point evaluation
10	- standardized output policy (energy/forces/stress)
11	- backend adapter integration points
12
13	## Must provide
14
15	- structure input
16	- selected backend adapter
17	- requested properties (energy/force/stress)
18
19	## Expected output
20
21	1. static workflow script/layout
22	1. requested-property checklist
23	1. assumptions and unresolved choices
24	1. handoff note to `dpdisp-submit` if execution is requested

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