bump node-graph to 0.1.4

docs/gallery/concept/autogen/task.py

@@ -192,15 +192,12 @@ class MyAdd(Task):
         "module": "aiida_workgraph.executors.test",
         "name": "add",
     }
-    kwargs = ["x", "y"]
 
     def create_sockets(self):
         self.inputs.clear()
         self.outputs.clear()
         inp = self.inputs.new("workgraph.Any", "x")
-        inp.add_property("workgraph.Any", "x", default=0.0)
         inp = self.inputs.new("workgraph.Any", "y")
-        inp.add_property("workgraph.Any", "y", default=0.0)
         self.outputs.new("workgraph.Any", "sum")
 
 

pyproject.toml

@@ -28,7 +28,7 @@ dependencies = [
     "numpy~=1.21",
     "scipy",
     "ase",
-    "node-graph==0.1.3",
+    "node-graph==0.1.4",
     "node-graph-widget",
     "aiida-core>=2.3",
     "cloudpickle",

src/aiida_workgraph/decorator.py

@@ -47,8 +47,6 @@ def create_task(tdata):
 def add_input_recursive(
     inputs: List[List[Union[str, Dict[str, Any]]]],
     port: PortNamespace,
-    args: List,
-    kwargs: List,
     prefix: Optional[str] = None,
     required: bool = True,
 ) -> List[List[Union[str, Dict[str, Any]]]]:
@@ -68,17 +66,13 @@ def add_input_recursive(
                 {
                     "identifier": "workgraph.namespace",
                     "name": port_name,
+                    "arg_type": "kwargs",
+                    "metadata": {"required": required, "dynamic": port.dynamic},
                     "property": {"identifier": "workgraph.any", "default": None},
                 }
             )
-        if required:
-            args.append(port_name)
-        else:
-            kwargs.append(port_name)
         for value in port.values():
-            add_input_recursive(
-                inputs, value, args, kwargs, prefix=port_name, required=required
-            )
+            add_input_recursive(inputs, value, prefix=port_name, required=required)
     else:
         if port_name not in input_names:
             # port.valid_type can be a single type or a tuple of types,
@@ -89,11 +83,14 @@ def add_input_recursive(
                 socket_type = type_mapping.get(port.valid_type[0], "workgraph.any")
             else:
                 socket_type = type_mapping.get(port.valid_type, "workgraph.any")
-            inputs.append({"identifier": socket_type, "name": port_name})
-        if required:
-            args.append(port_name)
-        else:
-            kwargs.append(port_name)
+            inputs.append(
+                {
+                    "identifier": socket_type,
+                    "name": port_name,
+                    "arg_type": "kwargs",
+                    "metadata": {"required": required},
+                }
+            )
     return inputs
 
 
@@ -115,12 +112,24 @@ def add_output_recursive(
         # so if you change the value of one port, the value of all the ports of other tasks will be changed
         # consider to use None as default value
         if port_name not in output_names:
-            outputs.append({"identifier": "workgraph.namespace", "name": port_name})
+            outputs.append(
+                {
+                    "identifier": "workgraph.namespace",
+                    "name": port_name,
+                    "metadata": {"required": required},
+                }
+            )
         for value in port.values():
             add_output_recursive(outputs, value, prefix=port_name, required=required)
     else:
         if port_name not in output_names:
-            outputs.append({"identifier": "workgraph.any", "name": port_name})
+            outputs.append(
+                {
+                    "identifier": "workgraph.any",
+                    "name": port_name,
+                    "metadata": {"required": required},
+                }
+            )
     return outputs
 
 
@@ -221,12 +230,9 @@ def build_task_from_AiiDA(
     outputs = [] if outputs is None else outputs
     executor = tdata["executor"]
     spec = executor.spec()
-    args = []
-    kwargs = []
-    user_defined_input_names = [input["name"] for input in inputs]
-    for _key, port in spec.inputs.ports.items():
-        add_input_recursive(inputs, port, args, kwargs, required=port.required)
-    for _key, port in spec.outputs.ports.items():
+    for _, port in spec.inputs.ports.items():
+        add_input_recursive(inputs, port, required=port.required)
+    for _, port in spec.outputs.ports.items():
         add_output_recursive(outputs, port, required=port.required)
     # Only check this for calcfunction and workfunction
     if inspect.isfunction(executor) and spec.inputs.dynamic:
@@ -237,27 +243,18 @@ def build_task_from_AiiDA(
                 executor.process_class._var_keyword
                 or executor.process_class._var_positional
             )
-        tdata["var_kwargs"] = name
         # if user already defined the var_args in the inputs, skip it
         if name not in [input["name"] for input in inputs]:
             inputs.append(
                 {
                     "identifier": "workgraph.any",
                     "name": name,
+                    "arg_type": "var_kwargs",
+                    "metadata": {"dynamic": True},
                     "property": {"identifier": "workgraph.any", "default": {}},
                 }
             )
-        # When the input is dyanmic, if user defines some input names does not included in the args and kwargs,
-        # which means the user define the input names manually, we must add them to the kwargs
-        for key in user_defined_input_names:
-            if key not in args and key not in kwargs:
-                if key == name:
-                    continue
-                kwargs.append(key)
-
-    # TODO In order to reload the WorkGraph from process, "is_pickle" should be True
-    # so I pickled the function here, but this is not necessary
-    # we need to update the node_graph to support the path and name of the function
+
     tdata["identifier"] = tdata.pop("identifier", tdata["executor"].__name__)
     tdata["executor"] = build_callable(executor)
     tdata["executor"]["type"] = tdata["metadata"]["task_type"]
@@ -270,10 +267,15 @@ def build_task_from_AiiDA(
     # add built-in sockets
     outputs.append({"identifier": "workgraph.any", "name": "_outputs"})
     outputs.append({"identifier": "workgraph.any", "name": "_wait"})
-    inputs.append({"identifier": "workgraph.any", "name": "_wait", "link_limit": 1e6})
+    inputs.append(
+        {
+            "identifier": "workgraph.any",
+            "name": "_wait",
+            "link_limit": 1e6,
+            "arg_type": "none",
+        }
+    )
     tdata["metadata"]["node_class"] = {"module": "aiida_workgraph.task", "name": "Task"}
-    tdata["args"] = args
-    tdata["kwargs"] = kwargs
     tdata["inputs"] = inputs
     tdata["outputs"] = outputs
     task = create_task(tdata)
@@ -323,11 +325,6 @@ def build_pythonjob_task(func: Callable) -> Task:
         tdata["outputs"][output["name"]] = output
     # change "copy_files" link_limit to 1e6
     tdata["inputs"]["copy_files"]["link_limit"] = 1e6
-    # append the kwargs of the PythonJob task to the function task
-    kwargs = tdata["kwargs"]
-    kwargs.extend(["computer", "command_info"])
-    kwargs.extend(tdata_py["kwargs"])
-    tdata["kwargs"] = kwargs
     tdata["metadata"]["task_type"] = "PYTHONJOB"
     tdata["identifier"] = "workgraph.pythonjob"
     tdata["metadata"]["node_class"] = {
@@ -369,7 +366,6 @@ def build_shelljob_task(
         if input["name"] not in tdata["inputs"]:
             input["list_index"] = len(tdata["inputs"]) + 1
             tdata["inputs"][input["name"]] = input
-            tdata["kwargs"].append(input["name"])
     # Extend the outputs
     for output in [
         {"identifier": "workgraph.any", "name": "stdout"},
@@ -399,7 +395,6 @@ def build_shelljob_task(
     ]:
         input["list_index"] = len(tdata["inputs"]) + 1
         tdata["inputs"][input["name"]] = input
-    tdata["kwargs"].extend(["command", "resolve_command"])
     tdata["metadata"]["task_type"] = "SHELLJOB"
     task = create_task(tdata)
     task.is_aiida_component = True
@@ -448,13 +443,18 @@ def build_task_from_workgraph(wg: any) -> Task:
                     "from": f"{task.name}.{socket.name}",
                 }
             )
-    kwargs = [input["name"] for input in inputs]
     # add built-in sockets
     outputs.append({"identifier": "workgraph.any", "name": "_outputs"})
     outputs.append({"identifier": "workgraph.any", "name": "_wait"})
-    inputs.append({"identifier": "workgraph.any", "name": "_wait", "link_limit": 1e6})
+    inputs.append(
+        {
+            "identifier": "workgraph.any",
+            "name": "_wait",
+            "link_limit": 1e6,
+            "arg_type": "none",
+        }
+    )
     tdata["metadata"]["node_class"] = {"module": "aiida_workgraph.task", "name": "Task"}
-    tdata["kwargs"] = kwargs
     tdata["inputs"] = inputs
     tdata["outputs"] = outputs
     tdata["identifier"] = wg.name
@@ -518,20 +518,23 @@ def generate_tdata(
     """Generate task data for creating a task."""
     from node_graph.decorator import generate_input_sockets
 
-    args, kwargs, var_args, var_kwargs, _inputs = generate_input_sockets(
+    _inputs = generate_input_sockets(
         func, inputs, properties, type_mapping=type_mapping
     )
     task_outputs = outputs
     # add built-in sockets
-    _inputs.append({"identifier": "workgraph.any", "name": "_wait", "link_limit": 1e6})
+    _inputs.append(
+        {
+            "identifier": "workgraph.any",
+            "name": "_wait",
+            "link_limit": 1e6,
+            "arg_type": "none",
+        }
+    )
     task_outputs.append({"identifier": "workgraph.any", "name": "_wait"})
     task_outputs.append({"identifier": "workgraph.any", "name": "_outputs"})
     tdata = {
         "identifier": identifier,
-        "args": args,
-        "kwargs": kwargs,
-        "var_args": var_args,
-        "var_kwargs": var_kwargs,
         "metadata": {
             "task_type": task_type,
             "catalog": catalog,
@@ -552,7 +555,7 @@ def generate_tdata(
 class TaskDecoratorCollection:
     """Collection of task decorators."""
 
-    # decorator with arguments indentifier, args, kwargs, properties, inputs, outputs, executor
+    # decorator with arguments indentifier, properties, inputs, outputs, executor
     @staticmethod
     @nonfunctional_usage
     def decorator_task(
@@ -569,8 +572,6 @@ def decorator_task(
         Attributes:
             indentifier (str): task identifier
             catalog (str): task catalog
-            args (list): task args
-            kwargs (dict): task kwargs
             properties (list): task properties
             inputs (list): task inputs
             outputs (list): task outputs
@@ -610,7 +611,7 @@ def decorator(func):
 
         return decorator
 
-    # decorator with arguments indentifier, args, kwargs, properties, inputs, outputs, executor
+    # decorator with arguments indentifier, properties, inputs, outputs, executor
     @staticmethod
     @nonfunctional_usage
     def decorator_graph_builder(

src/aiida_workgraph/executors/builtins.py

@@ -1,4 +1,4 @@
-def select(condition, true, false):
+def select(condition, true=None, false=None):
     """Select the data based on the condition."""
     if condition:
         return true

src/aiida_workgraph/executors/monitors.py

@@ -13,11 +13,11 @@ async def monitor(function, interval, timeout, *args, **kwargs):
         await asyncio.sleep(interval)
 
 
-def file_monitor(filename: str):
+def file_monitor(filepath: str):
     """Check if the file exists."""
     import os
 
-    return os.path.exists(filename)
+    return os.path.exists(filepath)
 
 
 def time_monitor(time: str):