Compare Workflow Graphs

Current draft

Example of the Python Workflow Definition for a very simple workflow like:

def add_x_and_y(x, y):
    z = x + y
    return x, y, z

def add_x_and_y_and_z(x, y, z):
    w = x + y + z
    return w

x, y, z = add_x_and_y(x=1, y=2)
w = add_x_and_y_and_z(x=x, y=y, z=z)

This can be writted as a graph represented with a dictionary of nodes and a list of edges:

# The keys must be consistent with `target` and `source` in `edges_lst`
nodes_dict = {
    0: add_x_and_y,
    1: add_x_and_y_and_z,
    2: 1,
    3: 2,
}

edges_lst = [
    {'target': 1, 'targetHandle': 'x', 'source': 0, 'sourceHandle': 'x'},
    {'target': 1, 'targetHandle': 'y', 'source': 0, 'sourceHandle': 'y'},
    {'target': 1, 'targetHandle': 'z', 'source': 0, 'sourceHandle': 'z'},
    {'target': 0, 'targetHandle': 'x', 'source': 2, 'sourceHandle': None},
    {'target': 0, 'targetHandle': 'y', 'source': 3, 'sourceHandle': None},
]

As an extension to save the nodes and edges to a JSON file, we could write the python functions to a module named test.py and then reference them as test.add_x_and_y and test.add_x_and_y_and_z.

Implementations

Framework	To Python Workflow Definition	From Python Workflow Definition
aiida	aiida-workgraph_to_universal.ipynb	universal_to_aiida-workgraph.ipynb
jobflow	jobflow_to_universal.ipynb	universal_to_jobflow.ipynb
pyiron_base	pyiron_base_to_universal.ipynb	universal_to_pyiron_base.ipynb
pyiron_workflow	pyiron_workflow_to_universal.ipynb	universal_to_pyiron_workflow.ipynb