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{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"id": "99d3152e",
"metadata": {},
"outputs": [],
"source": [
"from prefect.task_runners import ThreadPoolTaskRunner\n",
"\n",
"from mlip_arena.flows.diatomics import homonuclear_diatomics"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "ce01acd0",
"metadata": {},
"outputs": [],
"source": [
"homonuclear_diatomics.with_options(\n",
" task_runner=ThreadPoolTaskRunner(max_workers=3)\n",
")(\n",
" model=\"MACE-MPA\" # can be replaced with any other model name from mlip_arean.models.MLIPEnum or a custom ASE calculator instance\n",
")"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"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": "3.11.13"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
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