Static

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.

jinzhezenggroup Updated

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ASE Static Workflow (Subskill)

Scope

This subskill prepares static workflow tasks only.

It should generate:

  • workflow script/layout for single-point evaluation
  • standardized output policy (energy/forces/stress)
  • backend adapter integration points

Must provide

  • structure input
  • selected backend adapter
  • requested properties (energy/force/stress)

Expected output

  1. static workflow script/layout
  2. requested-property checklist
  3. assumptions and unresolved choices
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/atomistic-workflows/ase/ase-workflows/static commit 8de67e598e

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npx skillmds@latest add jinzhezenggroup/static-6