diff --git a/binder/environment.yml b/binder/environment.yml index a7a9ee9..275750c 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -12,7 +12,7 @@ dependencies: - pyiron_base =0.15.12 - pyiron_workflow =0.15.4 - pygraphviz =1.14 -- aiida-workgraph =0.7.6 +- aiida-workgraph =0.8.1 - plumpy =0.25.0 - conda_subprocess =0.0.10 - networkx =3.4.2 diff --git a/example_workflows/quantum_espresso/executorlib.ipynb b/example_workflows/quantum_espresso/executorlib.ipynb index 29164b3..b1f6069 100644 --- a/example_workflows/quantum_espresso/executorlib.ipynb +++ b/example_workflows/quantum_espresso/executorlib.ipynb @@ -737,12 +737,12 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "id": "d81a4fb5-a674-41a9-ac19-24c56f952468", "metadata": {}, "outputs": [], "source": [ - "wg.nodes.get_bulk_structure.inputs.a.value = orm.Float(4.05)" + "wg.tasks.get_bulk_structure.inputs.a.value = orm.Float(4.05)" ] }, { diff --git a/example_workflows/quantum_espresso/jobflow.ipynb b/example_workflows/quantum_espresso/jobflow.ipynb index 95e0227..4e04b74 100644 --- a/example_workflows/quantum_espresso/jobflow.ipynb +++ b/example_workflows/quantum_espresso/jobflow.ipynb @@ -912,7 +912,7 @@ }, "outputs": [], "source": [ - "wg.nodes.get_bulk_structure.inputs.a.value = orm.Float(4.05)" + "wg.tasks.get_bulk_structure.inputs.a.value = orm.Float(4.05)" ] }, { diff --git a/example_workflows/quantum_espresso/pyiron_base.ipynb b/example_workflows/quantum_espresso/pyiron_base.ipynb index 293b15a..38703d8 100644 --- a/example_workflows/quantum_espresso/pyiron_base.ipynb +++ b/example_workflows/quantum_espresso/pyiron_base.ipynb @@ -835,7 +835,7 @@ }, "outputs": [], "source": [ - "wg.nodes.get_bulk_structure.inputs.a.value = orm.Float(4.05)" + "wg.tasks.get_bulk_structure.inputs.a.value = orm.Float(4.05)" ] }, { diff --git a/example_workflows/quantum_espresso/pyiron_workflow.ipynb b/example_workflows/quantum_espresso/pyiron_workflow.ipynb index 7c916fa..9f7e084 100644 --- a/example_workflows/quantum_espresso/pyiron_workflow.ipynb +++ b/example_workflows/quantum_espresso/pyiron_workflow.ipynb @@ -4750,7 +4750,7 @@ }, "outputs": [], "source": [ - "wg.nodes.get_bulk_structure.inputs.a.value = orm.Float(4.05)" + "wg.tasks.get_bulk_structure.inputs.a.value = orm.Float(4.05)" ] }, { diff --git a/pyproject.toml b/pyproject.toml index 7362acb..2ff3544 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,7 @@ dynamic = ["version"] [project.optional-dependencies] aiida = [ - "aiida-workgraph>=0.5.1,<=0.7.6", + "aiida-workgraph>=0.5.1,<=0.8.1", ] jobflow = [ "jobflow>=0.1.18,<=0.2.1", diff --git a/src/python_workflow_definition/aiida.py b/src/python_workflow_definition/aiida.py index 16366ee..62305bc 100644 --- a/src/python_workflow_definition/aiida.py +++ b/src/python_workflow_definition/aiida.py @@ -6,7 +6,7 @@ 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 node_graph.task_spec import SchemaSource from python_workflow_definition.models import PythonWorkflowDefinitionWorkflow from python_workflow_definition.shared import ( convert_nodes_list_to_dict, @@ -109,9 +109,9 @@ def write_workflow_json(wg: WorkGraph, file_name: str) -> dict: # if the from socket is the default result, we set it to None if link_data["from_socket"] == "result": link_data["from_socket"] = None - link_data[TARGET_LABEL] = node_name_mapping[link_data.pop("to_node")] + link_data[TARGET_LABEL] = node_name_mapping[link_data.pop("to_task")] link_data[TARGET_PORT_LABEL] = link_data.pop("to_socket") - link_data[SOURCE_LABEL] = node_name_mapping[link_data.pop("from_node")] + link_data[SOURCE_LABEL] = node_name_mapping[link_data.pop("from_task")] link_data[SOURCE_PORT_LABEL] = link_data.pop("from_socket") data[EDGES_LABEL].append(link_data)