Always define type in node definition (#92)

* Always define type in node definition

* black formatting

Author: jan-janssen

example_workflows/arithmetic/workflow.json

@@ -1,9 +1,9 @@
 {
   "nodes": [
-    {"id": 0, "function": "workflow.get_prod_and_div"},
-    {"id": 1, "function": "workflow.get_sum"},
-    {"id": 2, "value": 1},
-    {"id": 3, "value": 2}
+    {"id": 0, "type": "function", "value": "workflow.get_prod_and_div"},
+    {"id": 1, "type": "function", "value": "workflow.get_sum"},
+    {"id": 2, "type": "input", "value": 1},
+    {"id": 3, "type": "input", "value": 2}
   ],
   "edges": [
     {"target": 0, "targetPort": "x", "source": 2, "sourcePort": null},

example_workflows/nfdi/workflow.json

@@ -1,12 +1,12 @@
 {
   "nodes": [
-    {"id": 0, "function": "workflow.generate_mesh"},
-    {"id": 1, "function": "workflow.convert_to_xdmf"},
-    {"id": 2, "function": "workflow.poisson"},
-    {"id": 3, "function": "workflow.plot_over_line"},
-    {"id": 4, "function": "workflow.substitute_macros"},
-    {"id": 5, "function": "workflow.compile_paper"},
-    {"id": 6, "value": 2.0}
+    {"id": 0, "type": "function", "value": "workflow.generate_mesh"},
+    {"id": 1, "type": "function", "value": "workflow.convert_to_xdmf"},
+    {"id": 2, "type": "function", "value": "workflow.poisson"},
+    {"id": 3, "type":  "function", "value": "workflow.plot_over_line"},
+    {"id": 4, "type": "function", "value": "workflow.substitute_macros"},
+    {"id": 5, "type": "function", "value": "workflow.compile_paper"},
+    {"id": 6, "type": "input", "value": 2.0}
   ],
   "edges": [
     {"target": 0, "targetPort": "domain_size", "source": 6, "sourcePort": null},

example_workflows/quantum_espresso/workflow.json

@@ -1,37 +1,37 @@
 {
   "nodes": [
-    {"id": 0, "function": "workflow.get_bulk_structure"},
-    {"id": 1, "function": "workflow.calculate_qe"},
-    {"id": 2, "function": "workflow.generate_structures"},
-    {"id": 3, "function": "workflow.calculate_qe"},
-    {"id": 4, "function": "workflow.calculate_qe"},
-    {"id": 5, "function": "workflow.calculate_qe"},
-    {"id": 6, "function": "workflow.calculate_qe"},
-    {"id": 7, "function": "workflow.calculate_qe"},
-    {"id": 8, "function": "workflow.plot_energy_volume_curve"},
-    {"id": 9, "value": "Al"},
-    {"id": 10, "value": 4.05},
-    {"id": 11, "value": true},
-    {"id": 12, "value": "mini"},
-    {"id": 13, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 14, "value": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"}},
-    {"id": 15, "value": [3, 3, 3]},
-    {"id": 16, "value": "vc-relax"},
-    {"id": 17, "value": 0.02},
-    {"id": 18, "value": [0.9, 0.95, 1.0, 1.05, 1.1]},
-    {"id": 19, "value": "strain_0"},
-    {"id": 20, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 21, "value": "scf"},
-    {"id": 22, "value": "strain_1"},
-    {"id": 23, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 24, "value": "strain_2"},
-    {"id": 25, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 26, "value": "strain_3"},
-    {"id": 27, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 28, "value": "strain_4"},
-    {"id": 29, "function": "python_workflow_definition.shared.get_dict"},
-    {"id": 30, "function": "python_workflow_definition.shared.get_list"},
-    {"id": 31, "function": "python_workflow_definition.shared.get_list"}
+    {"id": 0, "type": "function", "value": "workflow.get_bulk_structure"},
+    {"id": 1, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 2, "type": "function", "value": "workflow.generate_structures"},
+    {"id": 3, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 4, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 5, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 6, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 7, "type": "function", "value": "workflow.calculate_qe"},
+    {"id": 8, "type": "function", "value": "workflow.plot_energy_volume_curve"},
+    {"id": 9, "type": "input", "value": "Al"},
+    {"id": 10, "type": "input", "value": 4.05},
+    {"id": 11, "type": "input", "value": true},
+    {"id": 12, "type": "input", "value": "mini"},
+    {"id": 13, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 14, "type": "input", "value": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"}},
+    {"id": 15, "type": "input", "value": [3, 3, 3]},
+    {"id": 16, "type": "input", "value": "vc-relax"},
+    {"id": 17, "type": "input", "value": 0.02},
+    {"id": 18, "type": "input", "value": [0.9, 0.95, 1.0, 1.05, 1.1]},
+    {"id": 19, "type": "input", "value": "strain_0"},
+    {"id": 20, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 21, "type": "input", "value": "scf"},
+    {"id": 22, "type": "input", "value": "strain_1"},
+    {"id": 23, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 24, "type": "input", "value": "strain_2"},
+    {"id": 25, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 26, "type": "input", "value": "strain_3"},
+    {"id": 27, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 28, "type": "input", "value": "strain_4"},
+    {"id": 29, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 30, "type": "function", "value": "python_workflow_definition.shared.get_list"},
+    {"id": 31, "type": "function", "value": "python_workflow_definition.shared.get_list"}
   ],
   "edges": [
     {"target": 0, "targetPort": "element", "source": 9, "sourcePort": null},

python_workflow_definition/src/python_workflow_definition/aiida.py

@@ -88,7 +88,7 @@ def write_workflow_json(wg: WorkGraph, file_name: str) -> dict:
 
         callable_name = executor["callable_name"]
         callable_name = f"{executor['module_path']}.{callable_name}"
-        data[NODES_LABEL].append({"id": i, "function": callable_name})
+        data[NODES_LABEL].append({"id": i, "type": "function", "value": callable_name})
         i += 1
 
     for link in wg.links:
@@ -117,7 +117,9 @@ def write_workflow_json(wg: WorkGraph, file_name: str) -> dict:
                         raw_value.pop("node_type", None)
                     else:
                         raw_value = input.value.value
-                    data[NODES_LABEL].append({"id": i, "value": raw_value})
+                    data[NODES_LABEL].append(
+                        {"id": i, "type": "input", "value": raw_value}
+                    )
                     input_node_name = i
                     data_node_name_mapping[input.value.uuid] = input_node_name
                     i += 1

python_workflow_definition/src/python_workflow_definition/jobflow.py

@@ -322,12 +322,12 @@ def write_workflow_json(flow: Flow, file_name: str = "workflow.json"):
     for k, v in nodes_dict.items():
         if isfunction(v):
             nodes_store_lst.append(
-                {"id": k, "function": v.__module__ + "." + v.__name__}
+                {"id": k, "type": "function", "value": v.__module__ + "." + v.__name__}
             )
         elif isinstance(v, np.ndarray):
-            nodes_store_lst.append({"id": k, "value": v.tolist()})
+            nodes_store_lst.append({"id": k, "type": "input", "value": v.tolist()})
         else:
-            nodes_store_lst.append({"id": k, "value": v})
+            nodes_store_lst.append({"id": k, "type": "input", "value": v})
 
     with open(file_name, "w") as f:
         json.dump({NODES_LABEL: nodes_store_lst, EDGES_LABEL: edges_lst}, f)

python_workflow_definition/src/python_workflow_definition/pyiron_base.py

@@ -282,11 +282,13 @@ def write_workflow_json(
             mod = v.__module__
             if mod == "python_workflow_definition.pyiron_base":
                 mod = "python_workflow_definition.shared"
-            nodes_store_lst.append({"id": k, "function": mod + "." + v.__name__})
+            nodes_store_lst.append(
+                {"id": k, "type": "function", "value": mod + "." + v.__name__}
+            )
         elif isinstance(v, np.ndarray):
-            nodes_store_lst.append({"id": k, "value": v.tolist()})
+            nodes_store_lst.append({"id": k, "type": "input", "value": v.tolist()})
         else:
-            nodes_store_lst.append({"id": k, "value": v})
+            nodes_store_lst.append({"id": k, "type": "input", "value": v})
 
     with open(file_name, "w") as f:
         json.dump({NODES_LABEL: nodes_store_lst, EDGES_LABEL: edges_new_lst}, f)

python_workflow_definition/src/python_workflow_definition/shared.py

@@ -40,6 +40,5 @@ def get_source_handles(edges_lst: list) -> dict:
 
 def convert_nodes_list_to_dict(nodes_list: list) -> dict:
     return {
-        str(el["id"]): el["value"] if "value" in el else el["function"]
-        for el in sorted(nodes_list, key=lambda d: d["id"])
+        str(el["id"]): el["value"] for el in sorted(nodes_list, key=lambda d: d["id"])
     }