Export from pyiron_base to jobflow (#5)

* Export from pyiron_base to jobflow

* convert to list

* From jobflow to pyiron_base

* Convert from jobflow to pyiron_base

Author: jan-janssen

.github/workflows/jobflow.yml

@@ -25,4 +25,5 @@ jobs:
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
-        papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
+        papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
+        papermill jobflow_to_pyiron_base.ipynb jobflow_to_pyiron_base_out.ipynb -k "python3"

jobflow_to_pyiron_base.ipynb

@@ -2,6 +2,7 @@
 from importlib import import_module
 from inspect import isfunction
 
+import numpy as np
 from jobflow import job, Flow
 
 
@@ -215,3 +216,26 @@ def load_workflow_json(file_name):
         source_handles_dict=source_handles_dict,
     )
     return Flow(task_lst)
+
+
+def write_workflow_json(flow, file_name="workflow.json"):
+    flow_dict = flow.as_dict()
+    function_dict = get_function_dict(flow=flow)
+    nodes_dict, nodes_mapping_dict = get_nodes_dict(function_dict=function_dict)
+    edges_lst, nodes_dict = get_edges_and_extend_nodes(
+        flow_dict=flow_dict,
+        nodes_mapping_dict=nodes_mapping_dict,
+        nodes_dict=nodes_dict,
+    )
+
+    nodes_store_dict = {}
+    for k, v in nodes_dict.items():
+        if isfunction(v):
+            nodes_store_dict[k] = v.__module__ + "." + v.__name__
+        elif isinstance(v, np.ndarray):
+            nodes_store_dict[k] = v.tolist()
+        else:
+            nodes_store_dict[k] = v
+
+    with open(file_name, "w") as f:
+        json.dump({"nodes": nodes_store_dict, "edges": edges_lst}, f)

python_workflow_definition/src/python_workflow_definition/jobflow.py

@@ -1,6 +1,8 @@
-import json
 from importlib import import_module
+from inspect import isfunction
+import json
 
+import numpy as np
 from pyiron_base import job
 from pyiron_base.project.delayed import DelayedObject
 
@@ -216,3 +218,24 @@ def load_workflow_json(project, file_name):
         pyiron_project=project,
     )
     return delayed_object_dict[list(delayed_object_dict.keys())[-1]]
+
+
+def write_workflow_json(delayed_object, file_name="workflow.json"):
+    nodes_dict, edges_lst = delayed_object.get_graph()
+    nodes_dict, edges_lst = remove_server_obj(nodes_dict=nodes_dict, edges_lst=edges_lst)
+    delayed_object_updated_dict, match_dict = get_unique_objects(nodes_dict=nodes_dict, edges_lst=edges_lst)
+    connection_dict, lookup_dict = get_connection_dict(delayed_object_updated_dict=delayed_object_updated_dict, match_dict=match_dict)
+    nodes_new_dict = get_nodes(connection_dict=connection_dict, delayed_object_updated_dict=delayed_object_updated_dict)
+    edges_new_lst = get_edges_dict(edges_lst=edges_lst, nodes_dict=nodes_dict, connection_dict=connection_dict, lookup_dict=lookup_dict)
+
+    nodes_store_dict = {}
+    for k, v in nodes_new_dict.items():
+        if isfunction(v):
+            nodes_store_dict[k] = v.__module__ + "." + v.__name__
+        elif isinstance(v, np.ndarray):
+            nodes_store_dict[k] = v.tolist()
+        else:
+            nodes_store_dict[k] = v
+
+    with open(file_name, "w") as f:
+        json.dump({"nodes": nodes_store_dict, "edges": edges_new_lst}, f)