Fix the

- declare an empty outputs namespace for task
- skip the link if the task is not a Task but a AiiDa data node

Author: superstar54

src/python_workflow_definition/aiida.py

@@ -3,9 +3,10 @@
 
 from aiida import orm
 from aiida_pythonjob.data.serializer import general_serializer
-from aiida_workgraph import WorkGraph, task
+from aiida_workgraph import WorkGraph, task, Task, namespace
 from aiida_workgraph.socket import TaskSocketNamespace
-
+from dataclasses import replace
+from node_graph.node_spec import SchemaSource
 from python_workflow_definition.models import PythonWorkflowDefinitionWorkflow
 from python_workflow_definition.shared import (
     convert_nodes_list_to_dict,
@@ -38,10 +39,12 @@ def load_workflow_json(file_name: str) -> WorkGraph:
             p, m = identifier.rsplit(".", 1)
             mod = import_module(p)
             func = getattr(mod, m)
-            wg.add_task(func)
-            # Remove the default result output, because we will add the outputs later from the data in the link
-            del wg.tasks[-1].outputs["result"]
-            task_name_mapping[id] = wg.tasks[-1]
+            decorated_func = task(outputs=namespace())(func)
+            new_task = wg.add_task(decorated_func)
+            new_task.spec = replace(
+                new_task.spec, schema_source=SchemaSource.EMBEDDED
+            )
+            task_name_mapping[id] = new_task
         else:
             # data task
             data_node = general_serializer(identifier)
@@ -53,10 +56,11 @@ def load_workflow_json(file_name: str) -> WorkGraph:
         to_task = task_name_mapping[str(link[TARGET_LABEL])]
         # if the input is not exit, it means we pass the data into to the kwargs
         # in this case, we add the input socket
-        if link[TARGET_PORT_LABEL] not in to_task.inputs:
-            to_socket = to_task.add_input_spec("workgraph.any", name=link[TARGET_PORT_LABEL])
-        else:
-            to_socket = to_task.inputs[link[TARGET_PORT_LABEL]]
+        if isinstance(to_task, Task):
+            if link[TARGET_PORT_LABEL] not in to_task.inputs:
+                to_socket = to_task.add_input_spec("workgraph.any", name=link[TARGET_PORT_LABEL])
+            else:
+                to_socket = to_task.inputs[link[TARGET_PORT_LABEL]]
         from_task = task_name_mapping[str(link[SOURCE_LABEL])]
         if isinstance(from_task, orm.Data):
             to_socket.value = from_task
@@ -69,20 +73,16 @@ def load_workflow_json(file_name: str) -> WorkGraph:
                     # link[SOURCE_PORT_LABEL] = "__result__"
                 # because we are not define the outputs explicitly during the pythonjob creation
                 # we add it here, and assume the output exit
-                try:
-                    if link[SOURCE_PORT_LABEL] not in from_task.outputs:
-                        # if str(link["sourcePort"]) not in from_task.outputs:
-                        from_socket = from_task.add_output_spec(
-                            "workgraph.any",
-                            name=link[SOURCE_PORT_LABEL],
-                        )
-                    else:
-                        from_socket = from_task.outputs[link[SOURCE_PORT_LABEL]]
-
+                if link[SOURCE_PORT_LABEL] not in from_task.outputs:
+                    # if str(link["sourcePort"]) not in from_task.outputs:
+                    from_socket = from_task.add_output_spec(
+                        "workgraph.any",
+                        name=link[SOURCE_PORT_LABEL],
+                    )
+                else:
+                    from_socket = from_task.outputs[link[SOURCE_PORT_LABEL]]
+                if isinstance(to_task, Task):
                     wg.add_link(from_socket, to_socket)
-                except:
-                    breakpoint()
-                    pass
             except Exception as e:
                 traceback.print_exc()
                 print("Failed to link", link, "with error:", e)