Plan for WorkGraph

[superstar54]

1. Can some of the features be released first? For example, without PythonJob
   TODO give a list of features,

• want to released
• released as experimental features
• not released

Timeline

• 2024-08, pre-release, and ask people to try, Coding week.
• 2024-11, Stable release
• 2025 early, virtual tutorial

Core feature to be included in the stable release (v1.0)

• WorkGraph and WorkGraphEngine
• Graph Builder
• While WorkGraph
• Calling WorkGraph within a WorkChain: There may arise scenarios where integrating a WorkGraph workflow within a WorkChain.
• ShellJob task
• Error handler
• Modify and restart a WorkGraph
• Continue a finished WorkGraph
• Widget
• Web App

Version 1.1

• PythonJob: An important feature requiring attention. Consider spending a day to enhance aspects such as:

  • Data serializers: Discuss the feasibility of a common data serializer repository.
  • Namespace output improvements
  • Improve virtual environments on remote computers.
  • Simplify the usage of PythonJob outside WorkGraph, e.g., inside a WorkChain.
  • Compare with aiida-dynamic-workflows. If possible, evaluate both aiida-dynamic-workflows and PythonJob to understand their strengths and limitations.
  • Data handling with Pickle.

• Protocol and get_builder_from_protocol is commonly used in WorkChain. Can we implement similar concept for WorkGraph? Here is a simple protocol, but would be great we implment a better one.