{
 "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": {
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   "display_name": "Python 3",
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   "name": "python3"
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  "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"
  }
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 "nbformat": 4,
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