Implement input node names

Author: jan-janssen

example_workflows/arithmetic/workflow.json

@@ -2,8 +2,8 @@
   "nodes": [
     {"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}
+    {"id": 2, "type": "input", "value": 1, "name": "x"},
+    {"id": 3, "type": "input", "value": 2, "name": "y"}
   ],
   "edges": [
     {"target": 0, "targetPort": "x", "source": 2, "sourcePort": null},

example_workflows/nfdi/workflow.json

@@ -6,7 +6,7 @@
     {"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}
+    {"id": 6, "type": "input", "value": 2.0, "name": "domain_size"}
   ],
   "edges": [
     {"target": 0, "targetPort": "domain_size", "source": 6, "sourcePort": null},

example_workflows/quantum_espresso/workflow.json

@@ -9,26 +9,26 @@
     {"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": 9, "type": "input", "value": "Al", "name": "element"},
+    {"id": 10, "type": "input", "value": 4.05, "name": "a"},
+    {"id": 11, "type": "input", "value": true, "name": "cubic"},
+    {"id": 12, "type": "input", "value": "mini", "name": "working_directory_0"},
     {"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": 14, "type": "input", "value": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"}, "name": "pseudopotentials"},
+    {"id": 15, "type": "input", "value": [3, 3, 3], "name": "kpts"},
+    {"id": 16, "type": "input", "value": "vc-relax", "name": "calculation_0"},
+    {"id": 17, "type": "input", "value": 0.02, "name": "smearing"},
+    {"id": 18, "type": "input", "value": [0.9, 0.95, 1.0, 1.05, 1.1], "name": "strain_lst"},
+    {"id": 19, "type": "input", "value": "strain_0", "name": "working_directory_1"},
     {"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": 21, "type": "input", "value": "scf", "name": "calculation_1"},
+    {"id": 22, "type": "input", "value": "strain_1", "name": "working_directory_2"},
     {"id": 23, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
-    {"id": 24, "type": "input", "value": "strain_2"},
+    {"id": 24, "type": "input", "value": "strain_2", "name": "working_directory_3"},
     {"id": 25, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
-    {"id": 26, "type": "input", "value": "strain_3"},
+    {"id": 26, "type": "input", "value": "strain_3", "name": "working_directory_4"},
     {"id": 27, "type": "function", "value": "python_workflow_definition.shared.get_dict"},
-    {"id": 28, "type": "input", "value": "strain_4"},
+    {"id": 28, "type": "input", "value": "strain_4", "name": "working_directory_5"},
     {"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"}

python_workflow_definition/src/python_workflow_definition/aiida.py

@@ -9,6 +9,7 @@
 
 from python_workflow_definition.shared import (
     convert_nodes_list_to_dict,
+    update_node_names,
     NODES_LABEL,
     EDGES_LABEL,
     SOURCE_LABEL,
@@ -135,6 +136,6 @@ def write_workflow_json(wg: WorkGraph, file_name: str) -> dict:
                 )
     with open(file_name, "w") as f:
         # json.dump({"nodes": data[], "edges": edges_new_lst}, f)
-        json.dump(data, f, indent=2)
+        json.dump(update_node_names(content=data), f, indent=2)
 
     return data

python_workflow_definition/src/python_workflow_definition/jobflow.py

@@ -10,6 +10,7 @@
     get_list,
     get_kwargs,
     get_source_handles,
+    update_node_names,
     convert_nodes_list_to_dict,
     NODES_LABEL,
     EDGES_LABEL,
@@ -330,4 +331,7 @@ def write_workflow_json(flow: Flow, file_name: str = "workflow.json"):
             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)
+        json.dump(update_node_names(content={
+            NODES_LABEL: nodes_store_lst,
+            EDGES_LABEL: edges_lst
+        }), f, indent=2)

python_workflow_definition/src/python_workflow_definition/pyiron_base.py

@@ -11,6 +11,7 @@
     get_kwargs,
     get_source_handles,
     convert_nodes_list_to_dict,
+    update_node_names,
     NODES_LABEL,
     EDGES_LABEL,
     SOURCE_LABEL,
@@ -291,4 +292,7 @@ def write_workflow_json(
             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)
+        json.dump(update_node_names(content={
+            NODES_LABEL: nodes_store_lst,
+            EDGES_LABEL: edges_new_lst
+        }), f, indent=2)

python_workflow_definition/src/python_workflow_definition/shared.py

@@ -1,3 +1,5 @@
+from collections import Counter
+
 NODES_LABEL = "nodes"
 EDGES_LABEL = "edges"
 SOURCE_LABEL = "source"
@@ -42,3 +44,26 @@ def convert_nodes_list_to_dict(nodes_list: list) -> dict:
     return {
         str(el["id"]): el["value"] for el in sorted(nodes_list, key=lambda d: d["id"])
     }
+
+
+def update_node_names(content: dict) -> dict:
+    node_names_final_dict = {}
+    input_nodes = [n for n in content[NODES_LABEL] if n["type"] == "input"]
+    node_names_dict = {
+        n["id"]: list(set([e[TARGET_PORT_LABEL] for e in content[EDGES_LABEL] if e[SOURCE_LABEL] == n["id"]]))[0]
+        for n in input_nodes
+    }
+
+    counter_dict = Counter(node_names_dict.values())
+    node_names_useage_dict = {k: -1 for k in counter_dict.keys()}
+    for k, v in node_names_dict.items():
+        node_names_useage_dict[v] += 1
+        if counter_dict[v] > 1:
+            node_names_final_dict[k] = v + "_" + str(node_names_useage_dict[v])
+        else:
+            node_names_final_dict[k] = v
+
+    for n in content[NODES_LABEL]:
+        if n["type"] == "input":
+            n["name"] = node_names_final_dict[n["id"]]
+    return content