pyiron_workflow

A workflow management system (WfMS) built on top of the flowrep data paradigm, for transforming prospective recipes into retrospective data results.

Features

Clear provenance coupling flowrep’s recipes to resulting data, augmented with practical metadata for each run
Easy, dynamic workflow construction with the core Workflow object
Type and ontological validation of recipes using semantikon for ontological analysis
Scale compute by applying python executors to any node in the workflow, including HPC SLURM-allocated resources leveraging executorlib
Monitor progress with a flexible event hook system, useful for dumping checkpoints or state-at-exception for failed runs, or for GUIs to grab onto for visually monitoring what has been executed so far

For an introduction and full tour of available features, check out the user guide notebook

Installation

conda install -c conda-forge pyiron_workflow

See the pyproject file for optional dependencies to unlock extra functionality.

Migrating from an older version

Versions of pyiron_workflow <0.17.0 pre-date flowrep. Version 0.18.0 offers old and flowrep-based implementations concurrently, and includes a compatibility module and notebook to aid with migration.

Citing

If you use pyiron_workflow in your research, please cite the Zenodo DOI