From 17c33b6b87ba3cc88dbd3c9a5be048fd8a22b70a Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 06:26:34 +0100 Subject: [PATCH 1/7] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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", From 7bfff547a9f4df576d0d4380b87090153d605e3f Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 06:26:54 +0100 Subject: [PATCH 2/7] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 2d3daa3dfd1bc4d6e28594bb5e91511500cb26e8 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 06:36:50 +0100 Subject: [PATCH 3/7] Update aiida.py --- src/python_workflow_definition/aiida.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python_workflow_definition/aiida.py b/src/python_workflow_definition/aiida.py index 16366ee..788c566 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, From 1f73762fe24c892e41dae2b1fc13f6a499b61612 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 06:41:39 +0100 Subject: [PATCH 4/7] Update aiida.py --- src/python_workflow_definition/aiida.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/python_workflow_definition/aiida.py b/src/python_workflow_definition/aiida.py index 788c566..62305bc 100644 --- a/src/python_workflow_definition/aiida.py +++ b/src/python_workflow_definition/aiida.py @@ -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) From 5e69bbe1ddb4fff137630ae5dcfc6be875f2984d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 06:46:20 +0100 Subject: [PATCH 5/7] Update environment.yml --- binder/environment.yml | 3 --- 1 file changed, 3 deletions(-) diff --git a/binder/environment.yml b/binder/environment.yml index 275750c..0f41827 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -2,18 +2,15 @@ channels: - conda-forge dependencies: - python =3.12 -- click =8.1.8 - pydantic =2.12.4 - hatchling =1.28.0 - hatch-vcs =0.5.0 -- httpcore =1.0.7 - jobflow =0.2.1 - executorlib =1.7.4 - pyiron_base =0.15.12 - pyiron_workflow =0.15.4 - pygraphviz =1.14 - aiida-workgraph =0.8.1 -- plumpy =0.25.0 - conda_subprocess =0.0.10 - networkx =3.4.2 - cwltool =3.1.20251031082601 From 6f9b46499e47d9f4187c0611baf967570ade3fb3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 7 Mar 2026 07:02:21 +0100 Subject: [PATCH 6/7] update notebooks --- example_workflows/quantum_espresso/executorlib.ipynb | 4 ++-- example_workflows/quantum_espresso/jobflow.ipynb | 2 +- example_workflows/quantum_espresso/pyiron_base.ipynb | 2 +- example_workflows/quantum_espresso/pyiron_workflow.ipynb | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) 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)" ] }, { From f6a0bbb6082e97b05d9fc4f9222ef145f984ead6 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 7 Mar 2026 07:20:08 +0100 Subject: [PATCH 7/7] Update environment.yml --- binder/environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/binder/environment.yml b/binder/environment.yml index 8f3917b..7c294c9 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -2,6 +2,7 @@ channels: - conda-forge dependencies: - python =3.12 +- click =8.1.8 - pydantic =2.12.5 - hatchling =1.28.0 - hatch-vcs =0.5.0