Introduce workflow_json_filename variable

Author: GeigerJ2

.github/workflows/aiida.yml

@@ -29,7 +29,7 @@ jobs:
         papermill universal_simple_to_aiida.ipynb universal_simple_to_aiida_out.ipynb -k "python3"
         papermill universal_qe_to_aiida.ipynb universal_qe_to_aiida_out.ipynb -k "python3"
 
-        : # papermill aiida_to_pyiron_base_simple.ipynb aiida_to_pyiron_base_simple_out.ipynb -k "python3"
+        papermill aiida_to_pyiron_base_simple.ipynb aiida_to_pyiron_base_simple_out.ipynb -k "python3"
         : # papermill aiida_to_pyiron_base_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
 
         papermill aiida_to_jobflow_simple.ipynb aiida_to_jobflow_simple_out.ipynb -k "python3"

.gitignore

@@ -180,3 +180,13 @@ pyiron.log
 pyiron_draw.png
 python_workflow_definition/src/python_workflow_definition/__pycache__/
 test/
+workflow_simple_aiida.json
+workflow_simple_jobflow.json
+workflow_simple_pyiron_base.json
+workflow_qe_aiida.json
+workflow_qe_jobflow.json
+workflow_qe_pyiron_base.json
+mini/
+.bak/
+workgraph_qe.json
+

aiida_construct_qe.ipynb

@@ -145,7 +145,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -165,7 +165,6 @@
     }
    ],
    "source": [
-    "import json\n",
     "from aiida import load_profile\n",
     "from quantum_espresso_workflow import (\n",
     "    generate_structures,\n",

aiida_to_jobflow_simple.ipynb

@@ -40,17 +40,7 @@
    "cell_type": "code",
    "execution_count": 3,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
-      "outputs ['x', 'y', 'z']\n",
-      "outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "wg = construct_wg_simple(\n",
     "    add_x_and_y_func=add_x_and_y, add_x_and_y_and_z_func=add_x_and_y_and_z\n",
@@ -107,19 +97,19 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "2025-03-15 11:21:45,872 INFO Started executing jobs locally\n",
-      "2025-03-15 11:21:46,028 INFO Starting job - add_x_and_y (31bed0f7-49cd-4e63-9a53-8c9679e74dd2)\n",
-      "2025-03-15 11:21:46,030 INFO Finished job - add_x_and_y (31bed0f7-49cd-4e63-9a53-8c9679e74dd2)\n",
-      "2025-03-15 11:21:46,031 INFO Starting job - add_x_and_y_and_z (7d74164e-3d5b-40d0-b72b-4fc5434a98e1)\n",
-      "2025-03-15 11:21:46,033 INFO Finished job - add_x_and_y_and_z (7d74164e-3d5b-40d0-b72b-4fc5434a98e1)\n",
-      "2025-03-15 11:21:46,033 INFO Finished executing jobs locally\n"
+      "2025-03-17 09:34:31,257 INFO Started executing jobs locally\n",
+      "2025-03-17 09:34:31,421 INFO Starting job - add_x_and_y (a59c5b32-bfb1-4696-85c0-5b850df6d774)\n",
+      "2025-03-17 09:34:31,424 INFO Finished job - add_x_and_y (a59c5b32-bfb1-4696-85c0-5b850df6d774)\n",
+      "2025-03-17 09:34:31,425 INFO Starting job - add_x_and_y_and_z (d321223d-6de2-42b9-8f75-4675733c78d6)\n",
+      "2025-03-17 09:34:31,426 INFO Finished job - add_x_and_y_and_z (d321223d-6de2-42b9-8f75-4675733c78d6)\n",
+      "2025-03-17 09:34:31,427 INFO Finished executing jobs locally\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "{'31bed0f7-49cd-4e63-9a53-8c9679e74dd2': {1: Response(output={'x': 1, 'y': 2, 'z': 3}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/geiger_j/aiida_projects/adis/git-repos/python-workflow-definition'))},\n",
-       " '7d74164e-3d5b-40d0-b72b-4fc5434a98e1': {1: Response(output=6, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/geiger_j/aiida_projects/adis/git-repos/python-workflow-definition'))}}"
+       "{'a59c5b32-bfb1-4696-85c0-5b850df6d774': {1: Response(output={'x': 1, 'y': 2, 'z': 3}, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/geiger_j/aiida_projects/adis/git-repos/python-workflow-definition'))},\n",
+       " 'd321223d-6de2-42b9-8f75-4675733c78d6': {1: Response(output=6, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False, job_dir=PosixPath('/home/geiger_j/aiida_projects/adis/git-repos/python-workflow-definition'))}}"
       ]
      },
      "execution_count": 6,