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GeigerJ2GeigerJ2
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Fix aiida_to_pyiron_base_simple 
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2 files changed

+298
-81
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2 files changed

+298
-81
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‎aiida_to_jobflow_simple.ipynb‎

Lines changed: 35 additions & 81 deletions
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"cells": [
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{
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"cell_type": "code",
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"execution_count": 7,
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"execution_count": 1,
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"metadata": {},
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"outputs": [],
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"outputs": [
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{
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/geiger_j/.aiida_venvs/adis/lib/python3.10/site-packages/paramiko/pkey.py:82: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0.\n",
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" \"cipher\": algorithms.TripleDES,\n",
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"/home/geiger_j/.aiida_venvs/adis/lib/python3.10/site-packages/paramiko/transport.py:253: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0.\n",
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" \"class\": algorithms.TripleDES,\n"
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]
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}
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],
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"source": [
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"from python_workflow_definition.aiida import write_workflow_json\n",
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"from python_workflow_definition.aiida import write_workflow_json, construct_wg_simple\n",
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"from python_workflow_definition.jobflow import load_workflow_json\n",
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"from aiida_workgraph import task, WorkGraph\n",
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"from jobflow.managers.local import run_locally\n",
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"\n",
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"from aiida import load_profile\n",
@@ -19,93 +29,37 @@
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},
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{
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"cell_type": "code",
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"execution_count": 8,
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"execution_count": 2,
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"metadata": {},
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"outputs": [],
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"source": [
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"from simple_workflow import (\n",
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" add_x_and_y as _add_x_and_y, \n",
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" add_x_and_y_and_z as _add_x_and_y_and_z,\n",
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")"
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"from simple_workflow import add_x_and_y, add_x_and_y_and_z"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 9,
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"execution_count": 3,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n",
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"outputs ['x', 'y', 'z']\n",
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"outputs [{'identifier': 'workgraph.any', 'name': 'result'}]\n"
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]
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},
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "826872d2011e4daaaf3f173b38bf49dc",
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"version_major": 2,
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"version_minor": 1
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},
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"text/plain": [
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"NodeGraphWidget(settings={'minimap': True}, style={'width': '90%', 'height': '600px'}, value={'name': 'wg-simp…"
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]
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},
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"execution_count": 9,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"def pickle_node(value):\n",
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" \"\"\"Handle data nodes\"\"\"\n",
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" return value\n",
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"\n",
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"helper_1 = task.pythonjob()(pickle_node)\n",
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"helper_2 = task.pythonjob()(pickle_node)\n",
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"\n",
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"add_x_and_y = task.pythonjob(outputs=[\"x\", \"y\", \"z\"])(_add_x_and_y)\n",
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"add_x_and_y_and_z = task.pythonjob()(_add_x_and_y_and_z)\n",
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"\n",
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"# workgraph = write_workflow_json(filename='workflow_simple.json')\n",
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"\n",
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"# TODO: Create inputs rather than tasks out of data nodes\n",
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"wg = WorkGraph('wg-simple')\n",
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"\n",
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"helper_task1 = wg.add_task(\n",
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" helper_1,\n",
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" name=\"x\",\n",
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" value=1\n",
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")\n",
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"\n",
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"helper_task2 = wg.add_task(\n",
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" helper_2,\n",
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" name=\"y\",\n",
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" value=2\n",
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")\n",
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"\n",
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"add_x_and_y_task = wg.add_task(\n",
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" add_x_and_y,\n",
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" name='add_x_and_y',\n",
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" x=helper_task1.outputs.result,\n",
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" y=helper_task2.outputs.result,\n",
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")\n",
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"\n",
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"add_x_and_y_and_z_task = wg.add_task(\n",
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" add_x_and_y_and_z,\n",
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" name='add_x_and_y_and_z',\n",
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" x=add_x_and_y_task.outputs.x,\n",
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" y=add_x_and_y_task.outputs.y,\n",
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" z=add_x_and_y_task.outputs.z,\n",
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")\n",
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"\n",
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"wg"
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"wg = construct_wg_simple(\n",
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" add_x_and_y_func=add_x_and_y, add_x_and_y_and_z_func=add_x_and_y_and_z\n",
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")"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 10,
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"execution_count": 4,
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"metadata": {},
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"outputs": [
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{
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" {'source': 2, 'target': 3, 'sourceHandle': 'z', 'targetHandle': 'z'}]}"
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]
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},
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"execution_count": 10,
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"execution_count": 4,
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"metadata": {},
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"output_type": "execute_result"
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}
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},
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{
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"cell_type": "code",
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"execution_count": 11,
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"execution_count": 5,
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"metadata": {},
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"outputs": [],
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"source": [
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},
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"cell_type": "code",
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"execution_count": 12,
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"execution_count": 6,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"2025-03-15 11:14:35,722 INFO Started executing jobs locally\n",
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"2025-03-15 11:14:35,874 INFO Starting job - add_x_and_y (0ea991be-405e-4c9f-8ac7-0c34e7b40d03)\n",
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"2025-03-15 11:14:35,878 INFO Finished job - add_x_and_y (0ea991be-405e-4c9f-8ac7-0c34e7b40d03)\n",
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"2025-03-15 11:14:35,879 INFO Starting job - add_x_and_y_and_z (0a4613e0-432b-49fe-b0cc-48a057667532)\n",
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"2025-03-15 11:14:35,881 INFO Finished job - add_x_and_y_and_z (0a4613e0-432b-49fe-b0cc-48a057667532)\n",
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"2025-03-15 11:14:35,882 INFO Finished executing jobs locally\n"
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"2025-03-15 11:21:45,872 INFO Started executing jobs locally\n",
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"2025-03-15 11:21:46,028 INFO Starting job - add_x_and_y (31bed0f7-49cd-4e63-9a53-8c9679e74dd2)\n",
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"2025-03-15 11:21:46,030 INFO Finished job - add_x_and_y (31bed0f7-49cd-4e63-9a53-8c9679e74dd2)\n",
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"2025-03-15 11:21:46,031 INFO Starting job - add_x_and_y_and_z (7d74164e-3d5b-40d0-b72b-4fc5434a98e1)\n",
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"2025-03-15 11:21:46,033 INFO Finished job - add_x_and_y_and_z (7d74164e-3d5b-40d0-b72b-4fc5434a98e1)\n",
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"2025-03-15 11:21:46,033 INFO Finished executing jobs locally\n"
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]
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},
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{
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"data": {
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"text/plain": [
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"{'0ea991be-405e-4c9f-8ac7-0c34e7b40d03': {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",
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" '0a4613e0-432b-49fe-b0cc-48a057667532': {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'))}}"
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"{'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",
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" '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'))}}"
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"execution_count": 12,
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"execution_count": 6,
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"metadata": {},
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"output_type": "execute_result"
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}

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