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{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"from mace.calculators import mace_mp\n",
"from mlip_arena.tasks.diatomics import calculate_single_diatomic, calculate_homonuclear_diatomics\n",
"\n",
"calc = mace_mp()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"from enum import Enum\n",
"\n",
"e = Enum(\"TESTEnum\", {\"A\": 1, \"B\": 2, \"C\": 3})\n",
"\n",
"print(e.A)\n",
"print(e.__members__)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"MACE_MP_Medium <class 'mlip_arena.models.mace.MACE_MP_Medium'>\n"
]
}
],
"source": [
"from mlip_arena.models.utils import MLIPEnum\n",
"\n",
"for i in MLIPEnum:\n",
" print(i.name, i.value)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"import covalent as ct\n",
"local = ct.executor.LocalExecutor()\n",
"\n",
"dispatch_id = ct.dispatch(calculate_homonuclear_diatomics)(mace_mp)\n",
"\n",
"result = ct.get_result(dispatch_id)\n",
"print(result)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"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": "3.11.8"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
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