Last changes on pydantic-branch, before switching back to main

Author: GeigerJ2

aiida_simple.json

@@ -0,0 +1,75 @@
+{
+  "nodes": [
+    {
+      "id": 0,
+      "type": "function",
+      "value": "workflow.get_prod_and_div"
+    },
+    {
+      "id": 1,
+      "type": "function",
+      "value": "workflow.get_sum"
+    },
+    {
+      "id": 2,
+      "type": "function",
+      "value": "workflow.square"
+    },
+    {
+      "id": 3,
+      "type": "input",
+      "name": "x",
+      "value": 1.0
+    },
+    {
+      "id": 4,
+      "type": "input",
+      "name": "y",
+      "value": 2.0
+    },
+    {
+      "id": 5,
+      "type": "output",
+      "name": null,
+      "value": null
+    }
+  ],
+  "edges": [
+    {
+      "target": 0,
+      "targetPort": "x",
+      "source": 3,
+      "sourcePort": null
+    },
+    {
+      "target": 0,
+      "targetPort": "y",
+      "source": 4,
+      "sourcePort": null
+    },
+    {
+      "target": 1,
+      "targetPort": "x",
+      "source": 0,
+      "sourcePort": "prod"
+    },
+    {
+      "target": 1,
+      "targetPort": "y",
+      "source": 0,
+      "sourcePort": "div"
+    },
+    {
+      "target": 2,
+      "targetPort": "x",
+      "source": 1,
+      "sourcePort": null
+    },
+    {
+      "target": 5,
+      "targetPort": null,
+      "source": 2,
+      "sourcePort": null
+    }
+  ]
+}

example_workflows/arithmetic/aiida.ipynb

@@ -0,0 +1,103 @@
+# %% [markdown]
+# # Aiida
+
+# %% [markdown]
+# ## Define workflow with aiida
+
+# %%
+from python_workflow_definition.aiida import AiidaPwdConverter
+
+from aiida_workgraph import WorkGraph, task
+from aiida import orm, load_profile
+from rich.pretty import pprint
+
+load_profile()
+
+workflow_json_filename =  "aiida_simple.json"
+
+# %%
+from workflow import (
+    get_sum as _get_sum,
+    get_prod_and_div as _get_prod_and_div,
+    square as _square
+)
+
+# %%
+wg = WorkGraph("arithmetic")
+
+# %%
+get_prod_and_div_task = wg.add_task(
+    task(outputs=['prod', 'div'])(_get_prod_and_div),
+    name="get_prod_and_div",
+    x=orm.Float(1),
+    y=orm.Float(2),
+)
+
+# %%
+get_sum_task = wg.add_task(
+    _get_sum,
+    name="get_sum",
+    x=get_prod_and_div_task.outputs.prod,
+    y=get_prod_and_div_task.outputs.div,
+)
+
+# %%
+square_task = wg.add_task(
+    _square,
+    name="square",
+    x=get_sum_task.outputs.result,
+)
+
+# %%
+aiida_converter = AiidaPwdConverter()
+model = aiida_converter.workgraph_to_model(wg=wg)
+pprint(model.model_dump())
+
+# model.dump_json_file(file_name=workflow_json_filename)
+
+wg = aiida_converter.model_to_workgraph(model)
+wg
+# model.dump_json_file(file_name=workflow_json_filename)
+
+# %%
+# Currently conversion PWD <-> WG is not atomic, as information is lost due to the `group_outputs` workaround, and the
+# fact that `group_inputs` is not implemented in WG, at all
+
+# pwd_wf = PwdWorkflow.load_json_file(workflow_json_filename)
+# wg = aiida_converter.model_to_workgraph(workflow_model=pwd_wf)
+
+# model = aiida_converter.workgraph_to_model(wg)
+# pprint(model.model_dump())
+
+# %%
+
+# %% [markdown]
+# ## Load Workflow with jobflow
+
+# %%
+from python_workflow_definition.jobflow import load_workflow_json
+
+# %%
+from jobflow.managers.local import run_locally
+
+# %%
+flow = load_workflow_json(file_name=workflow_json_filename)
+
+# %%
+result = run_locally(flow)
+result
+
+# %% [markdown]
+# ## Load Workflow with pyiron_base
+
+# %%
+from python_workflow_definition.pyiron_base import load_workflow_json
+
+# %%
+delayed_object_lst = load_workflow_json(file_name=workflow_json_filename)
+delayed_object_lst[-1].draw()
+
+# %%
+delayed_object_lst[-1].pull()
+
+

example_workflows/arithmetic/aiida_dev.py

@@ -0,0 +1,51 @@
+{
+  "nodes": [
+    {
+      "id": 0,
+      "type": "function",
+      "value": "workflow.get_prod_and_div"
+    },
+    {
+      "id": 1,
+      "type": "function",
+      "value": "workflow.get_sum"
+    },
+    {
+      "id": 2,
+      "type": "function",
+      "value": "workflow.square"
+    },
+    {
+      "id": 3,
+      "type": "output",
+      "name": "result",
+      "value": null
+    }
+  ],
+  "edges": [
+    {
+      "target": 1,
+      "targetPort": "x",
+      "source": 0,
+      "sourcePort": "prod"
+    },
+    {
+      "target": 1,
+      "targetPort": "y",
+      "source": 0,
+      "sourcePort": "div"
+    },
+    {
+      "target": 2,
+      "targetPort": "x",
+      "source": 1,
+      "sourcePort": null
+    },
+    {
+      "target": 3,
+      "targetPort": null,
+      "source": 2,
+      "sourcePort": null
+    }
+  ]
+}

example_workflows/arithmetic/aiida_simple.json

@@ -1,14 +1,18 @@
 {
   "nodes": [
-    {"id": 0, "function": "workflow.get_prod_and_div"},
-    {"id": 1, "function": "workflow.get_sum"},
-    {"id": 2, "value": 1},
-    {"id": 3, "value": 2}
+    { "id": 0, "type": "function", "value": "workflow.get_prod_and_div" },
+    { "id": 1, "type": "function", "value": "workflow.get_sum" },
+    { "id": 2, "type": "function", "value": "workflow.square" },
+    { "id": 3, "type": "input", "name": "a", "value": 1.0 },
+    { "id": 4, "type": "input", "name": "b", "value": 2.0 },
+    { "id": 5, "type": "output", "name": "result", "value": null }
   ],
   "edges": [
-    {"target": 0, "targetPort": "x", "source": 2, "sourcePort": null},
-    {"target": 0, "targetPort": "y", "source": 3, "sourcePort": null},
-    {"target": 1, "targetPort": "x", "source": 0, "sourcePort": "prod"},
-    {"target": 1, "targetPort": "y", "source": 0, "sourcePort": "div"}
+    { "target": 0, "targetPort": "x", "source": 3, "sourcePort": null },
+    { "target": 0, "targetPort": "y", "source": 4, "sourcePort": null },
+    { "target": 1, "targetPort": "x", "source": 0, "sourcePort": "prod" },
+    { "target": 1, "targetPort": "y", "source": 0, "sourcePort": "div" },
+    { "target": 2, "targetPort": "x", "source": 1, "sourcePort": null },
+    { "target": 5, "targetPort": null, "source": 2, "sourcePort": null }
   ]
-}
+}