Request for correction/feedback: OpenSciFlow BioSimSpace entry and workflow metadata

[kkkniengLiu]

Hello BioSimSpace maintainers,

I am Kaining Liu, one of the initiators of OpenSciFlow, an early open initiative for modular, reproducible, local-first AI for Science workflows.

We listed BioSimSpace as a related project in our early AI for Science workflow landscape because it is highly relevant to interoperable biomolecular simulation workflows:

https://github.com/OpenSciFlow/awesome-ai4s-workflows

We are not claiming any partnership. The goal is to describe existing tools accurately and learn what metadata a workflow system should record before running or citing scientific tools.

Could you help us check two small points?

1. Is our description of BioSimSpace accurate?
2. For a workflow system that may call or cite BioSimSpace-style simulation workflows, what metadata should be required? For example: input systems, engines, environment, containers, HPC/Slurm notes, validation tests, citation, license, known limitations, or safety notes.

Relevant OpenSciFlow draft links:

• Landscape list: https://github.com/OpenSciFlow/awesome-ai4s-workflows
• Plugin manifest draft: https://github.com/OpenSciFlow/plugin-manifest
• Workflow templates draft: https://github.com/OpenSciFlow/workflow-templates

If you prefer that we revise or remove the entry, please say so and we will update it.

Thank you.