aiida-pythonjob-ins documentation

Proof-of-concept AiiDA plugin that wraps inelastic neutron scattering (INS) Python libraries – starting with Euphonic – using the aiida-pythonjob execution model (running Python functions as AiiDA jobs) rather than command-line wrappers.

Important

This is a prototype, put together quickly with agentic coding. Do not use in production unless you are willing to review the code!

The worked examples below are executed when the documentation is built: each runs a real AiiDA workflow, plots the result, and visualises the resulting provenance graph. They can be downloaded as Jupyter notebooks for experimentation.

Contents:

• Examples
• Workflows
• Design Notes & Observations
  • Practical Implications of PythonJob vs. Regular AiiDA Tasks
  • Isolation of AiiDA ORM from PythonJob Functions
  • Serializer and Deserializer Architecture
  • Remote Execution, Pickling, and register_pickle_by_value
  • Pytest Setup and Test Fixtures
• API Reference
  • aiida_pythonjob_ins