change task's data inputs, outputs and properties to dict

src/aiida_workgraph/config.py

@@ -5,7 +5,9 @@
 WORKGRAPH_SHORT_EXTRA_KEY = "_workgraph_short"
 
 
-builtin_inputs = [{"name": "_wait", "link_limit": 1e6, "arg_type": "none"}]
+builtin_inputs = [
+    {"name": "_wait", "link_limit": 1e6, "metadata": {"arg_type": "none"}}
+]
 builtin_outputs = [{"name": "_wait"}, {"name": "_outputs"}]
 
 

src/aiida_workgraph/decorator.py

@@ -39,9 +39,14 @@
 def create_task(tdata):
     """Wrap create_node from node_graph to create a Task."""
     from node_graph.decorator import create_node
+    from node_graph.utils import list_to_dict
 
     tdata["type_mapping"] = type_mapping
     tdata["metadata"]["node_type"] = tdata["metadata"].pop("task_type")
+    tdata["properties"] = list_to_dict(tdata.get("properties", {}))
+    tdata["inputs"] = list_to_dict(tdata.get("inputs", {}))
+    tdata["outputs"] = list_to_dict(tdata.get("outputs", {}))
+
     return create_node(tdata)
 
 
@@ -67,8 +72,11 @@ def add_input_recursive(
                 {
                     "identifier": "workgraph.namespace",
                     "name": port_name,
-                    "arg_type": "kwargs",
-                    "metadata": {"required": required, "dynamic": port.dynamic},
+                    "metadata": {
+                        "arg_type": "kwargs",
+                        "required": required,
+                        "dynamic": port.dynamic,
+                    },
                 }
             )
         for value in port.values():
@@ -87,8 +95,7 @@ def add_input_recursive(
                 {
                     "identifier": socket_type,
                     "name": port_name,
-                    "arg_type": "kwargs",
-                    "metadata": {"required": required},
+                    "metadata": {"arg_type": "kwargs", "required": required},
                 }
             )
     return inputs
@@ -249,8 +256,7 @@ def build_task_from_AiiDA(
                 {
                     "identifier": "workgraph.namespace",
                     "name": name,
-                    "arg_type": "var_kwargs",
-                    "metadata": {"dynamic": True},
+                    "metadata": {"arg_type": "var_kwargs", "dynamic": True},
                 }
             )
 

src/aiida_workgraph/engine/workgraph.py

@@ -314,11 +314,10 @@ def read_wgdata_from_base(self) -> t.Dict[str, t.Any]:
         for name, task in wgdata["tasks"].items():
             wgdata["tasks"][name] = deserialize_unsafe(task)
             for _, input in wgdata["tasks"][name]["inputs"].items():
-                if input["property"] is None:
-                    continue
-                prop = input["property"]
-                if isinstance(prop["value"], PickledLocalFunction):
-                    prop["value"] = prop["value"].value
+                if input.get("property"):
+                    prop = input["property"]
+                    if isinstance(prop["value"], PickledLocalFunction):
+                        prop["value"] = prop["value"].value
         wgdata["error_handlers"] = deserialize_unsafe(wgdata["error_handlers"])
         wgdata["context"] = deserialize_unsafe(wgdata["context"])
         return wgdata

src/aiida_workgraph/task.py

@@ -118,7 +118,7 @@ def process_nested_inputs(
         # create input sockets and links for items inside a dynamic socket
         # TODO the input value could be nested, but we only support one level for now
         for key in data:
-            if self.inputs[key].identifier == "workgraph.namespace":
+            if self.inputs[key]._socket_identifier == "workgraph.namespace":
                 process_nested_inputs(
                     key,
                     self.inputs[key].value,

src/aiida_workgraph/tasks/builtins.py

@@ -19,7 +19,9 @@ def __init__(self, *args, **kwargs):
     def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "_wait")
 
     def to_dict(self, short: bool = False) -> Dict[str, Any]:
@@ -43,7 +45,9 @@ class While(Zone):
     def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_input(
             "node_graph.int", "max_iterations", property_data={"default": 10000}
         )
@@ -62,7 +66,9 @@ class If(Zone):
     def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_input("workgraph.any", "conditions")
         self.add_input("workgraph.any", "invert_condition")
         self.add_output("workgraph.any", "_wait")
@@ -81,7 +87,9 @@ def create_sockets(self) -> None:
         self.outputs._clear()
         self.add_input("workgraph.any", "key")
         self.add_input("workgraph.any", "value")
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "_wait")
 
 
@@ -97,7 +105,9 @@ def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
         self.add_input("workgraph.any", "key")
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -115,7 +125,9 @@ class AiiDAInt(Task):
 
     def create_sockets(self) -> None:
         self.add_input("workgraph.any", "value", property_data={"default": 0.0})
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.aiida_int", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -135,7 +147,9 @@ def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
         self.add_input("workgraph.float", "value", property_data={"default": 0.0})
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.aiida_float", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -155,7 +169,9 @@ def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
         self.add_input("workgraph.string", "value", property_data={"default": ""})
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.aiida_string", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -175,7 +191,9 @@ def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
         self.add_input("workgraph.any", "value", property_data={"default": []})
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.aiida_list", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -195,7 +213,9 @@ def create_sockets(self) -> None:
         self.inputs._clear()
         self.outputs._clear()
         self.add_input("workgraph.any", "value", property_data={"default": {}})
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.aiida_dict", "result")
         self.add_output("workgraph.any", "_wait")
 
@@ -223,7 +243,9 @@ def create_sockets(self) -> None:
         self.add_input("workgraph.any", "pk")
         self.add_input("workgraph.any", "uuid")
         self.add_input("workgraph.any", "label")
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "node")
         self.add_output("workgraph.any", "_wait")
 
@@ -248,7 +270,9 @@ def create_sockets(self) -> None:
         self.add_input("workgraph.any", "pk")
         self.add_input("workgraph.any", "uuid")
         self.add_input("workgraph.any", "label")
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "Code")
         self.add_output("workgraph.any", "_wait")
 
@@ -272,6 +296,8 @@ def create_sockets(self) -> None:
         self.add_input("workgraph.any", "condition")
         self.add_input("workgraph.any", "true")
         self.add_input("workgraph.any", "false")
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", link_limit=100000, metadata={"arg_type": "none"}
+        )
         self.add_output("workgraph.any", "result")
         self.add_output("workgraph.any", "_wait")

src/aiida_workgraph/tasks/monitors.py

@@ -22,7 +22,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.any", default=1.0)
         inp = self.add_input("workgraph.any", "timeout")
         inp.add_property("workgraph.any", default=86400.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         inp.socket_link_limit = 100000
         self.add_output("workgraph.any", "result")
         self.add_output("workgraph.any", "_wait")
@@ -49,7 +51,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.any", default=1.0)
         inp = self.add_input("workgraph.any", "timeout")
         inp.add_property("workgraph.any", default=86400.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         inp.socket_link_limit = 100000
         self.add_output("workgraph.any", "result")
         self.add_output("workgraph.any", "_wait")
@@ -78,7 +82,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.any", default=1.0)
         inp = self.add_input("workgraph.any", "timeout")
         inp.add_property("workgraph.any", default=86400.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         inp.socket_link_limit = 100000
         self.add_output("workgraph.any", "result")
         self.add_output("workgraph.any", "_wait")

src/aiida_workgraph/tasks/test.py

@@ -23,7 +23,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.aiida_float", "x", default=0.0)
         inp = self.add_input("workgraph.aiida_float", "y")
         inp.add_property("workgraph.aiida_float", "y", default=0.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         self.add_output("workgraph.aiida_float", "sum")
         self.add_output("workgraph.any", "_wait")
         self.add_output("workgraph.any", "_outputs")
@@ -51,7 +53,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.aiida_float", "x", default=0.0)
         inp = self.add_input("workgraph.aiida_float", "y")
         inp.add_property("workgraph.aiida_float", "y", default=0.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         self.add_output("workgraph.aiida_float", "sum")
         self.add_output("workgraph.aiida_float", "diff")
         self.add_output("workgraph.any", "_wait")
@@ -83,7 +87,9 @@ def create_sockets(self) -> None:
         inp.add_property("workgraph.aiida_int", "y", default=0.0)
         inp = self.add_input("workgraph.aiida_int", "z")
         inp.add_property("workgraph.aiida_int", "z", default=0.0)
-        self.add_input("workgraph.any", "_wait", arg_type="none", link_limit=100000)
+        self.add_input(
+            "workgraph.any", "_wait", metadata={"arg_type": "none"}, link_limit=100000
+        )
         self.add_output("workgraph.aiida_int", "result")
         self.add_output("workgraph.any", "_wait")
         self.add_output("workgraph.any", "_outputs")

src/aiida_workgraph/utils/__init__.py

@@ -252,17 +252,16 @@ def organize_nested_inputs(wgdata: Dict[str, Any]) -> None:
                 update_nested_dict(root_prop["value"], key, prop["value"])
                 prop["value"] = None
         for key, input in task["inputs"].items():
-            if input["property"] is None:
-                continue
-            prop = input["property"]
-            if "." in key and prop["value"] not in [None, {}]:
-                root, key = key.split(".", 1)
-                root_prop = task["inputs"][root]["property"]
-                # update the root property
-                root_prop["value"] = update_nested_dict(
-                    root_prop["value"], key, prop["value"]
-                )
-                prop["value"] = None
+            if input.get("property"):
+                prop = input["property"]
+                if "." in key and prop["value"] not in [None, {}]:
+                    root, key = key.split(".", 1)
+                    root_prop = task["inputs"][root]["property"]
+                    # update the root property
+                    root_prop["value"] = update_nested_dict(
+                        root_prop["value"], key, prop["value"]
+                    )
+                    prop["value"] = None
 
 
 def generate_node_graph(
@@ -466,11 +465,10 @@ def serialize_workgraph_inputs(wgdata):
         if task["metadata"]["node_type"].upper() == "PYTHONJOB":
             PythonJob.serialize_pythonjob_data(task)
         for _, input in task["inputs"].items():
-            if input["property"] is None:
-                continue
-            prop = input["property"]
-            if inspect.isfunction(prop["value"]):
-                prop["value"] = PickledLocalFunction(prop["value"]).store()
+            if input.get("property"):
+                prop = input["property"]
+                if inspect.isfunction(prop["value"]):
+                    prop["value"] = PickledLocalFunction(prop["value"]).store()
     # error_handlers of the workgraph
     for _, data in wgdata["error_handlers"].items():
         if not data["handler"]["use_module_path"]:
@@ -548,7 +546,7 @@ def process_properties(task: Dict) -> Dict:
         }
     #
     for name, input in task["inputs"].items():
-        if input["property"] is not None:
+        if input.get("property"):
             prop = input["property"]
             identifier = prop["identifier"]
             value = prop.get("value")
@@ -617,6 +615,7 @@ def validate_task_inout(inout_list: list[str | dict], list_type: str) -> list[di
     :raises TypeError: If wrong types are provided to the task
     :return: Processed `inputs`/`outputs` list.
     """
+    from node_graph.utils import list_to_dict
 
     if not all(isinstance(item, (dict, str)) for item in inout_list):
         raise TypeError(
@@ -631,6 +630,8 @@ def validate_task_inout(inout_list: list[str | dict], list_type: str) -> list[di
         elif isinstance(item, dict):
             processed_inout_list.append(item)
 
+    processed_inout_list = list_to_dict(processed_inout_list)
+
     return processed_inout_list
 
 

src/aiida_workgraph/utils/analysis.py

@@ -215,11 +215,10 @@ def insert_workgraph_to_db(self) -> None:
         self.save_task_states()
         for name, task in self.wgdata["tasks"].items():
             for _, input in task["inputs"].items():
-                if input["property"] is None:
-                    continue
-                prop = input["property"]
-                if inspect.isfunction(prop["value"]):
-                    prop["value"] = PickledLocalFunction(prop["value"]).store()
+                if input.get("property"):
+                    prop = input["property"]
+                    if inspect.isfunction(prop["value"]):
+                        prop["value"] = PickledLocalFunction(prop["value"]).store()
             self.wgdata["tasks"][name] = serialize(task)
         # nodes is a copy of tasks, so we need to pop it out
         self.wgdata["error_handlers"] = serialize(self.wgdata["error_handlers"])

src/aiida_workgraph/workgraph.py

@@ -297,7 +297,7 @@ def update(self) -> None:
                         i = 0
                         for socket in self.tasks[name].outputs:
                             socket.value = get_nested_dict(
-                                node.outputs, socket.name, default=None
+                                node.outputs, socket.socket_name, default=None
                             )
                             i += 1
                 # read results from the process outputs