Compatibility pyiron_workflow and pyiron_atomistics / pyiron_base

[jan-janssen]

• load old jobs and post process with pyiron_workflow
• convert HDF5 files to dataclasses
• dataclasses for Generic Masters are still missing and dataclasses for the simulation codes (Lammps, VASP, Sphinx) might still need to be extended
• provide pyiron_atomistics functionality as Python functions
• Reminder: The workflow from pyiron_atomistics is not stored, so it cannot be transferred
• In the future the conda environment can be stored in a specific pyiron_workflow node - at the workflow level not at the per-node level

pyiron_atomistics

• mode functionality to atomistics
• use atomistics in pyiron_atomistics
• wrap atomistics in pyiron node store
• atomistics can be used with executorlib

pyiron_workflow

• integration with executorlib - 3 months
• storage 3-6 months
• prototype estimated in June 2025
• requires test users (Han)