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Add jobflow_to_aiida_simple.ipynb 
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‎jobflow_to_aiida_simple.ipynb‎

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{
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"cells": [
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{
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"cell_type": "code",
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"execution_count": 10,
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"id": "000bbd4a-f53c-4eea-9d85-76f0aa2ca10b",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"from jobflow import job, Flow"
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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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"id": "b4a78447-e87c-4fb4-8d17-d9a280eb7254",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"from pyiron_base import Project"
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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": 12,
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"id": "06c2bd9e-b2ac-4b88-9158-fa37331c3418",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"from python_workflow_definition.jobflow import write_workflow_json"
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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": 13,
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"id": "fb6dbdaa-8cab-48b2-8307-448003eca3f5",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"from python_workflow_definition.aiida import load_workflow_json"
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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": 14,
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"id": "fb847d49-7bf9-4839-9b99-c116d1b0e9ee",
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"metadata": {
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"trusted": true
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},
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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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]
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},
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{
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"cell_type": "code",
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"execution_count": 15,
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"id": "8f95244e",
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"metadata": {},
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"outputs": [],
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"source": [
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"workflow_json_filename = \"workflow_simple_jobflow.json\""
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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": 16,
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"id": "07598344-0f75-433b-8902-bea21a42088c",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"add_x_and_y = job(_add_x_and_y, data=[\"x\", \"y\", \"z\"])\n",
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"add_x_and_y_and_z = job(_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": 17,
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"id": "ecef1ed5-a8d3-48c3-9e01-4a40e55c1153",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"obj = add_x_and_y(x=1, y=2)"
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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": 18,
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"id": "2b88a30a-e26b-4802-89b7-79ca08cc0af9",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"w = add_x_and_y_and_z(x=obj.output.x, y=obj.output.y, z=obj.output.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": 19,
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"id": "a5e5ca63-2906-47c9-bac6-adebf8643cba",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"flow = Flow([obj, w])"
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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": 20,
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"id": "e464da97-16a1-4772-9a07-0a47f152781d",
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"metadata": {
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"trusted": true
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},
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"outputs": [],
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"source": [
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"write_workflow_json(flow=flow, file_name=workflow_json_filename)"
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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": 21,
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"id": "bca646b2-0a9a-4271-966a-e5903a8c9031",
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"metadata": {
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"trusted": true
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},
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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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"\u001b[38;5;238m───────┬────────────────────────────────────────────────────────────────────────\u001b[0m\n",
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" \u001b[38;5;238m│ \u001b[0mFile: \u001b[1mworkflow_simple_jobflow.json\u001b[0m\n",
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"\u001b[38;5;238m───────┼────────────────────────────────────────────────────────────────────────\u001b[0m\n",
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"\u001b[38;5;238m 1\u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mnodes\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208m0\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186msimple_workflow.add_x_and_y\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208m1\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186msimple_workflow.ad\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;186md_x_and_y_and_z\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208m2\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m1\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208m3\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m2\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208medges\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m[\u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtarget\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m0\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtargetHandl\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;208me\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186mx\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msource\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m2\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msourceHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141mnull\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtarget\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m0\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtargetHandl\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;208me\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186my\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msource\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m3\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msourceHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141mnull\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtarget\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m1\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtargetHandl\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;208me\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186mx\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msource\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m0\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msourceHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186mx\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtarget\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m1\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtargetHandle\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186my\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msource\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m0\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msourceHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186my\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;231m{\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtarget\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m1\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208mtargetHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\n",
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"\u001b[38;5;238m \u001b[0m \u001b[38;5;238m│\u001b[0m \u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186mz\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msource\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;141m0\u001b[0m\u001b[38;5;231m,\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;208msourceHandle\u001b[0m\u001b[38;5;208m\"\u001b[0m\u001b[38;5;231m:\u001b[0m\u001b[38;5;231m \u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;186mz\u001b[0m\u001b[38;5;186m\"\u001b[0m\u001b[38;5;231m}\u001b[0m\u001b[38;5;231m]\u001b[0m\u001b[38;5;231m}\u001b[0m\n",
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"\u001b[38;5;238m───────┴────────────────────────────────────────────────────────────────────────\u001b[0m\n"
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]
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}
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],
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"source": [
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"!cat {workflow_json_filename}"
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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": 23,
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"id": "8f2a621d-b533-4ddd-8bcd-c22db2f922ec",
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"metadata": {
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"trusted": true
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},
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"outputs": [
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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": "6d262da7512d4dd5b25be162da9f2e41",
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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': 'WorkGra…"
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]
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},
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"execution_count": 23,
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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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"wg = load_workflow_json(filename=workflow_json_filename)\n",
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"wg"
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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": 25,
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"id": "cf80267d-c2b0-4236-bf1d-a57596985fc1",
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"metadata": {
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"trusted": true
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},
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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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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: Continue workgraph.\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: tasks ready to run: 2,3\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|run_tasks]: Run task: 2, type: Normal\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|update_normal_task_state]: Task: 2 finished.\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: Continue workgraph.\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: tasks ready to run: 3\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|run_tasks]: Run task: 3, type: Normal\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|update_normal_task_state]: Task: 3 finished.\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: Continue workgraph.\n"
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]
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},
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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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"------------------------------------------------------------\n",
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"kwargs: {'value': 1}\n",
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"------------------------------------------------------------\n",
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"kwargs: {'value': 2}\n"
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"text": [
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: tasks ready to run: add_x_and_y\n",
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"03/17/2025 10:49:39 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|run_tasks]: Run task: add_x_and_y, type: PYTHONJOB\n"
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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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"------------------------------------------------------------\n",
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"kwargs: {'register_pickle_by_value': True, 'x': 1, 'y': 2}\n"
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]
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},
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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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"03/17/2025 10:49:40 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 8560\n",
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"03/17/2025 10:49:42 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|update_task_state]: Task: add_x_and_y finished.\n",
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"03/17/2025 10:49:42 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: Continue workgraph.\n",
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"03/17/2025 10:49:42 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: tasks ready to run: add_x_and_y_and_z\n",
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"03/17/2025 10:49:42 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|run_tasks]: Run task: add_x_and_y_and_z, type: PYTHONJOB\n"
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]
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},
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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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"------------------------------------------------------------\n",
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"kwargs: {'register_pickle_by_value': True, 'x': <Int: uuid: 641fb31a-ade5-4268-8792-60467c4fb196 (pk: 8564) value: 1>, 'y': <Int: uuid: f9fb98d9-4800-445e-a386-73b3bd64d49f (pk: 8565) value: 2>, 'z': <Int: uuid: 11c56b8d-25d3-4c30-9afa-1f0bbfca15a3 (pk: 8566) value: 3>}\n"
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]
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},
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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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"03/17/2025 10:49:43 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 8573\n",
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"03/17/2025 10:49:45 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|update_task_state]: Task: add_x_and_y_and_z finished.\n",
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"03/17/2025 10:49:45 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: Continue workgraph.\n",
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"03/17/2025 10:49:45 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|continue_workgraph]: tasks ready to run: \n",
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"03/17/2025 10:49:45 AM <4010610> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [8551|WorkGraphEngine|finalize]: Finalize workgraph.\n"
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]
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},
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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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"group_outputs []\n",
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"group_outputs: {}\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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"{'execution_count': <Int: uuid: 30d6c319-3250-43a3-a4dd-72de32fa41a6 (pk: 8578) value: 1>}"
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]
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},
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"execution_count": 25,
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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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"from aiida import load_profile\n",
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"\n",
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"load_profile()\n",
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"\n",
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"wg.run()"
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]
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}
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],
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"metadata": {
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"kernelspec": {
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"display_name": "ADIS",
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"language": "python",
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"name": "python3"
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},
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"language_info": {
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"codemirror_mode": {
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"name": "ipython",
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"version": 3
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},
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"file_extension": ".py",
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"mimetype": "text/x-python",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.10.12"
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}
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},
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"nbformat": 4,
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"nbformat_minor": 5
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}

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