Add universal_qe_to_aiida

Author: GeigerJ2

python_workflow_definition/src/python_workflow_definition/aiida.py

@@ -56,12 +56,15 @@ def write_workflow_json(wg):
 
 
 def load_workflow_json(filename):
+
     with open(filename) as f:
         data = json.load(f)
 
     wg = WorkGraph()
     task_name_mapping = {}
     # add tasks
+    name_counter = {}
+
     for name, identifier in data["nodes"].items():
         # if isinstance(identifier, str) and identifier in func_mapping:
         if isinstance(identifier, str) and "." in identifier:
@@ -71,12 +74,23 @@ def load_workflow_json(filename):
             func = task.pythonjob()(_func)
             # func = func_mapping[identifier]
             # I use the register_pickle_by_value, because the function is defined in a local file
-            wg.add_task(func, register_pickle_by_value=True, name=m)
+            try:
+                wg.add_task(func, register_pickle_by_value=True, name=m)
+            except ValueError:
+                if m in name_counter:
+                    name_counter[m] += 1
+                else:
+                    name_counter[m] = 0
+                name_ = f"{m}_{name_counter[m]}"
+
+                wg.add_task(func, register_pickle_by_value=True, name=name_)
+
             # Remove the default result output, because we will add the outputs later from the data in the link
             del wg.tasks[-1].outputs["result"]
         else:
             # data task
             wg.add_task(pickle_node, value=identifier, name=name)
+
         task_name_mapping[name] = wg.tasks[-1].name
     # add links
     for link in data["edges"]:

universal_qe_to_aiida.ipynb

@@ -0,0 +1,106 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "\n",
+    "from python_workflow_definition.aiida import load_workflow_json"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs None\n",
+      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n"
+     ]
+    }
+   ],
+   "source": [
+    "workgraph = load_workflow_json(filename='workflow_qe.json')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "81c4d0a6e21042c7b82ccca0fdef201f",
+       "version_major": 2,
+       "version_minor": 1
+      },
+      "text/plain": [
+       "NodeGraphWidget(settings={'minimap': True}, style={'width': '90%', 'height': '600px'}, value={'name': 'WorkGra…"
+      ]
+     },
+     "execution_count": 3,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "\n",
+    "# TODO: Create inputs rather than tasks out of data nodes\n",
+    "workgraph"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "ADIS",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}