separate values and functions

Author: jan-janssen

python_workflow_definition/src/python_workflow_definition/aiida.py

@@ -78,7 +78,7 @@ def write_workflow_json(wg, file_name):
 
         callable_name = executor["callable_name"]
         callable_name = f"{executor['module_path']}.{callable_name}"
-        data["nodes"].append({"id": i, "value": callable_name})
+        data["nodes"].append({"id": i, "function": callable_name})
         i += 1
 
     for link in wg.links:

python_workflow_definition/src/python_workflow_definition/jobflow.py

@@ -207,7 +207,7 @@ def write_workflow_json(flow, file_name="workflow.json"):
     nodes_store_lst = []
     for k, v in nodes_dict.items():
         if isfunction(v):
-            nodes_store_lst.append({"id": k, "value": v.__module__ + "." + v.__name__})
+            nodes_store_lst.append({"id": k, "function": v.__module__ + "." + v.__name__})
         elif isinstance(v, np.ndarray):
             nodes_store_lst.append({"id": k, "value": v.tolist()})
         else:

python_workflow_definition/src/python_workflow_definition/pyiron_base.py

@@ -217,7 +217,7 @@ def write_workflow_json(delayed_object, file_name="workflow.json"):
             mod = v.__module__
             if mod == "python_workflow_definition.pyiron_base":
                 mod = "python_workflow_definition.shared"
-            nodes_store_lst.append({"id": k, "value": mod + "." + v.__name__})
+            nodes_store_lst.append({"id": k, "function": mod + "." + v.__name__})
         elif isinstance(v, np.ndarray):
             nodes_store_lst.append({"id": k, "value": v.tolist()})
         else:

python_workflow_definition/src/python_workflow_definition/shared.py

@@ -27,6 +27,6 @@ def get_source_handles(edges_lst):
 
 def convert_nodes_list_to_dict(nodes_list):
     return {
-        str(el["id"]): el["value"]
+        str(el["id"]): el["value"] if "value" in el else el["function"]
         for el in sorted(nodes_list, key=lambda d: d["id"])
     }

workflow_nfdi.json

@@ -1,11 +1,11 @@
 {
   "nodes": [
-    {"id": 0, "value": "nfdi_ing_workflow.generate_mesh"},
-    {"id": 1, "value": "nfdi_ing_workflow.convert_to_xdmf"},
-    {"id": 2, "value": "nfdi_ing_workflow.poisson"},
-    {"id": 3, "value": "nfdi_ing_workflow.plot_over_line"},
-    {"id": 4, "value": "nfdi_ing_workflow.substitute_macros"},
-    {"id": 5, "value": "nfdi_ing_workflow.compile_paper"},
+    {"id": 0, "function": "nfdi_ing_workflow.generate_mesh"},
+    {"id": 1, "function": "nfdi_ing_workflow.convert_to_xdmf"},
+    {"id": 2, "function": "nfdi_ing_workflow.poisson"},
+    {"id": 3, "function": "nfdi_ing_workflow.plot_over_line"},
+    {"id": 4, "function": "nfdi_ing_workflow.substitute_macros"},
+    {"id": 5, "function": "nfdi_ing_workflow.compile_paper"},
     {"id": 6, "value": 2.0}
   ],
   "edges": [

workflow_qe.json

@@ -1,37 +1,37 @@
 {
   "nodes": [
-    {"id": 0, "value": "quantum_espresso_workflow.get_bulk_structure"},
-    {"id": 1, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 2, "value": "quantum_espresso_workflow.generate_structures"},
-    {"id": 3, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 4, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 5, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 6, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 7, "value": "quantum_espresso_workflow.calculate_qe"},
-    {"id": 8, "value": "quantum_espresso_workflow.plot_energy_volume_curve"},
+    {"id": 0, "function": "quantum_espresso_workflow.get_bulk_structure"},
+    {"id": 1, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 2, "function": "quantum_espresso_workflow.generate_structures"},
+    {"id": 3, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 4, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 5, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 6, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 7, "function": "quantum_espresso_workflow.calculate_qe"},
+    {"id": 8, "function": "quantum_espresso_workflow.plot_energy_volume_curve"},
     {"id": 9, "value": "Al"},
     {"id": 10, "value": 4.05},
     {"id": 11, "value": true},
     {"id": 12, "value": "mini"},
-    {"id": 13, "value": "python_workflow_definition.shared.get_dict"},
+    {"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, "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 20, "function": "python_workflow_definition.shared.get_dict"},
     {"id": 21, "value": "scf"},
     {"id": 22, "value": "strain_1"},
-    {"id": 23, "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 23, "function": "python_workflow_definition.shared.get_dict"},
     {"id": 24, "value": "strain_2"},
-    {"id": 25, "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 25, "function": "python_workflow_definition.shared.get_dict"},
     {"id": 26, "value": "strain_3"},
-    {"id": 27, "value": "python_workflow_definition.shared.get_dict"},
+    {"id": 27, "function": "python_workflow_definition.shared.get_dict"},
     {"id": 28, "value": "strain_4"},
-    {"id": 29, "value": "python_workflow_definition.shared.get_dict"},
-    {"id": 30, "value": "python_workflow_definition.shared.get_list"},
-    {"id": 31, "value": "python_workflow_definition.shared.get_list"}
+    {"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"}
   ],
   "edges": [
     {"target": 0, "targetPort": "element", "source": 9, "sourcePort": null},

workflow_simple.json

@@ -1,7 +1,7 @@
 {
   "nodes": [
-    {"id": 0, "value": "simple_workflow.add_x_and_y"},
-    {"id": 1, "value": "simple_workflow.add_x_and_y_and_z"},
+    {"id": 0, "function": "simple_workflow.add_x_and_y"},
+    {"id": 1, "function": "simple_workflow.add_x_and_y_and_z"},
     {"id": 2, "value": 1},
     {"id": 3, "value": 2}
   ],