pyiron_workflow
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
Workflowobject - 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
2 maintainers
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