{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/node.py:182: UserWarning: Port 8787 is already in use.\n",
"Perhaps you already have a cluster running?\n",
"Hosting the HTTP server on port 33813 instead\n",
" warnings.warn(\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"#!/bin/bash\n",
"\n",
"#SBATCH -J dask-worker\n",
"#SBATCH -A m3828\n",
"#SBATCH --mem=0\n",
"#SBATCH -t 00:10:00\n",
"#SBATCH -q debug\n",
"#SBATCH -C gpu\n",
"source ~/.bashrc\n",
"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.14:40709 --name dummy-name --nthreads 8 --memory-limit 3.73GiB --nworkers 16 --nanny --death-timeout 60\n",
"\n"
]
}
],
"source": [
"from dask.distributed import Client\n",
"from dask_jobqueue import SLURMCluster\n",
"\n",
"cluster_kwargs = {\n",
" \"cores\": 128, \n",
" \"memory\": \"64 GB\",\n",
" \"shebang\": \"#!/bin/bash\",\n",
" \"account\": \"m3828\",\n",
" \"walltime\": \"00:10:00\",\n",
" \"job_mem\": \"0\",\n",
" \"job_script_prologue\": [\"source ~/.bashrc\"],\n",
" \"job_directives_skip\": [\"-n\", \"--cpus-per-task\"], \n",
" \"job_extra_directives\": [\"-q debug\", \"-C gpu\"], \n",
"}\n",
"\n",
"cluster = SLURMCluster(**cluster_kwargs)\n",
"print(cluster.job_script())\n",
"\n",
"slurm_jobs = 1\n",
"cluster.scale(jobs=slurm_jobs)\n",
"client = Client(cluster)"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"True\n"
]
}
],
"source": [
"from mlip_arena.models.utils import EXTMLIPEnum\n",
"\n",
"print(EXTMLIPEnum.MACE in EXTMLIPEnum)"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
" from .autonotebook import tqdm as notebook_tqdm\n"
]
}
],
"source": [
"from typing import Union\n",
"\n",
"import covalent as ct\n",
"import numpy as np\n",
"import pandas as pd\n",
"import torch\n",
"from ase import Atoms\n",
"from ase.calculators.calculator import Calculator\n",
"from ase.data import chemical_symbols\n",
"from matplotlib import pyplot as plt\n",
"from prefect import flow, task\n",
"from prefect_dask import DaskTaskRunner\n",
"\n",
"from mlip_arena.models import MLIPCalculator\n",
"from mlip_arena.models.utils import EXTMLIPEnum, MLIPMap, external_ase_calculator\n",
"\n",
"# chemical_symbols.remove(\"X\")\n",
"\n",
"\n",
"@task\n",
"def calculate_single_diatomic(\n",
" calculator_name: str,\n",
" calculator_kwargs: dict | None,\n",
" atom1: str,\n",
" atom2: str,\n",
" rmin: float = 0.1,\n",
" rmax: float = 6.5,\n",
" npts: int = int(1e3),\n",
") -> dict:\n",
"\n",
" calculator_kwargs = calculator_kwargs or {}\n",
"\n",
" if calculator_name in EXTMLIPEnum:\n",
" calc = external_ase_calculator(calculator_name, **calculator_kwargs)\n",
" elif calculator_name in MLIPMap:\n",
" calc = MLIPMap[calculator_name](**calculator_kwargs)\n",
"\n",
" a = 2 * rmax\n",
"\n",
" rs = np.linspace(rmin, rmax, npts)\n",
" e = np.zeros_like(rs)\n",
" f = np.zeros_like(rs)\n",
"\n",
" da = atom1 + atom2\n",
"\n",
" for i, r in enumerate(rs):\n",
"\n",
" positions = [\n",
" [0, 0, 0],\n",
" [r, 0, 0],\n",
" ]\n",
"\n",
" # Create the unit cell with two atoms\n",
" atoms = Atoms(da, positions=positions, cell=[a, a, a])\n",
"\n",
" atoms.calc = calc\n",
"\n",
" e[i] = atoms.get_potential_energy()\n",
" f[i] = np.inner(np.array([1, 0, 0]), atoms.get_forces()[1])\n",
"\n",
" return {\"r\": rs, \"E\": e, \"F\": f, \"da\": da}\n",
"\n",
"\n",
"from dask.distributed import Client\n",
"from dask_jobqueue import SLURMCluster\n",
"\n",
"\n",
"@flow(\n",
" task_runner=DaskTaskRunner(\n",
" cluster_class=SLURMCluster, cluster_kwargs=cluster_kwargs\n",
" ),\n",
" log_prints=True\n",
")\n",
"def calculate_homonuclear_diatomics(calculator_name, calculator_kwargs):\n",
"\n",
"\n",
" results = {}\n",
"\n",
" for atom in chemical_symbols:\n",
" output = calculate_single_diatomic.submit(\n",
" calculator_name, calculator_kwargs, atom, atom\n",
" )\n",
" print(output)\n",
" da = output.pop(\"da\")\n",
" results[da] = output\n",
" \n",
"\n",
" return results"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
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{
"data": {
"text/html": [
"23:20:06.279 | INFO | prefect.task_runner.dask - Creating a new Dask cluster with `dask_jobqueue.slurm.SLURMCluster`\n",
"\n"
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"text/plain": [
"23:20:06.279 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - Creating a new Dask cluster with `dask_jobqueue.slurm.SLURMCluster`\n"
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"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/node.py:182: UserWarning: Port 8787 is already in use.\n",
"Perhaps you already have a cluster running?\n",
"Hosting the HTTP server on port 38453 instead\n",
" warnings.warn(\n"
]
},
{
"data": {
"text/html": [
"23:20:06.301 | INFO | prefect.task_runner.dask - The Dask dashboard is available at http://128.55.64.14:38453/status\n",
"\n"
],
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"23:20:06.301 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - The Dask dashboard is available at \u001b[94mhttp://128.55.64.14:38453/status\u001b[0m\n"
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},
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{
"data": {
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"23:20:07.062 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-3' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.062 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-3' for task 'calculate_single_diatomic'\n"
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"23:20:07.068 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-3' for execution.\n",
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"text/plain": [
"23:20:07.068 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-3' for execution.\n"
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"23:20:07.070 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-4' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.070 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-4' for task 'calculate_single_diatomic'\n"
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"23:20:07.071 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-69')\n",
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"23:20:07.075 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-4' for execution.\n",
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"text/plain": [
"23:20:07.075 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-4' for execution.\n"
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"23:20:07.082 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-70')\n",
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"23:20:07.082 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-70')\n"
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},
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"23:20:07.087 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-5' for task 'calculate_single_diatomic'\n",
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"23:20:07.087 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-5' for task 'calculate_single_diatomic'\n"
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"23:20:07.093 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-5' for execution.\n",
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"text/plain": [
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"23:20:07.096 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-71')\n",
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"23:20:07.108 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-72')\n",
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"metadata": {},
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{
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"23:20:07.113 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-7' for task 'calculate_single_diatomic'\n",
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"23:20:07.113 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-7' for task 'calculate_single_diatomic'\n"
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"23:20:07.118 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-7' for execution.\n",
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{
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"metadata": {},
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{
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"23:20:07.125 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-8' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.125 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-8' for task 'calculate_single_diatomic'\n"
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{
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"23:20:07.133 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-74')\n",
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.135 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-9' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.135 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-9' for task 'calculate_single_diatomic'\n"
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"metadata": {},
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"23:20:07.139 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-9' for execution.\n",
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{
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"text/html": [
"23:20:07.145 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-75')\n",
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.151 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-10' for task 'calculate_single_diatomic'\n",
"\n"
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"23:20:07.151 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-10' for task 'calculate_single_diatomic'\n"
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"23:20:07.155 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-10' for execution.\n",
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"metadata": {},
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{
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"23:20:07.156 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-76')\n",
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"23:20:07.156 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-76')\n"
]
},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.162 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-11' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.162 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-11' for task 'calculate_single_diatomic'\n"
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"metadata": {},
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"23:20:07.166 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-11' for execution.\n",
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"text/plain": [
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"metadata": {},
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{
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"text/html": [
"23:20:07.168 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-77')\n",
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]
},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.170 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-12' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.170 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-12' for task 'calculate_single_diatomic'\n"
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},
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{
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"text/html": [
"23:20:07.175 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-12' for execution.\n",
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"23:20:07.175 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-12' for execution.\n"
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"metadata": {},
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{
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"text/html": [
"23:20:07.178 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-78')\n",
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"23:20:07.178 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-78')\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.184 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-13' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.184 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-13' for task 'calculate_single_diatomic'\n"
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},
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"data": {
"text/html": [
"23:20:07.189 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-13' for execution.\n",
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"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.191 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-79')\n",
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"23:20:07.191 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-79')\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.198 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-80')\n",
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"23:20:07.198 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-80')\n"
]
},
"metadata": {},
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},
{
"data": {
"text/html": [
"23:20:07.203 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-81')\n",
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"text/plain": [
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]
},
"metadata": {},
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},
{
"data": {
"text/html": [
"23:20:07.207 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-16' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.207 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-16' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.211 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-16' for execution.\n",
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"text/plain": [
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"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.213 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-82')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.219 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-17' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.219 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-17' for task 'calculate_single_diatomic'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.224 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-17' for execution.\n",
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"text/plain": [
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},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.227 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-83')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.232 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-18' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.232 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-18' for task 'calculate_single_diatomic'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.237 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-18' for execution.\n",
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"text/plain": [
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.240 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-84')\n",
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"text/plain": [
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.246 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-85')\n",
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"text/plain": [
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.248 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-19' for task 'calculate_single_diatomic'\n",
"\n"
],
"text/plain": [
"23:20:07.248 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-19' for task 'calculate_single_diatomic'\n"
]
},
"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.254 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-19' for execution.\n",
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"text/plain": [
"23:20:07.254 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-19' for execution.\n"
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},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.256 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-86')\n",
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],
"text/plain": [
"23:20:07.256 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-86')\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.261 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-20' for task 'calculate_single_diatomic'\n",
"\n"
],
"text/plain": [
"23:20:07.261 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-20' for task 'calculate_single_diatomic'\n"
]
},
"metadata": {},
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{
"data": {
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"23:20:07.266 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-20' for execution.\n",
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"23:20:07.274 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-21' for task 'calculate_single_diatomic'\n",
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"23:20:07.274 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-21' for task 'calculate_single_diatomic'\n"
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"23:20:07.287 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-22' for task 'calculate_single_diatomic'\n"
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"23:20:07.309 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-23' for task 'calculate_single_diatomic'\n"
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"23:20:07.329 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-24' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
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"23:20:07.346 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-26' for task 'calculate_single_diatomic'\n",
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"23:20:07.346 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-26' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
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"23:20:07.355 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-27' for task 'calculate_single_diatomic'\n",
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"23:20:07.355 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-27' for task 'calculate_single_diatomic'\n"
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"metadata": {},
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]
},
"metadata": {},
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{
"data": {
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"23:20:07.370 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-28' for task 'calculate_single_diatomic'\n",
"\n"
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"23:20:07.370 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-28' for task 'calculate_single_diatomic'\n"
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{
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"23:20:07.375 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-28' for execution.\n",
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{
"data": {
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"\n"
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"text/plain": [
"23:20:07.377 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-29' for task 'calculate_single_diatomic'\n"
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"23:20:07.381 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-29' for execution.\n",
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"text/plain": [
"23:20:07.381 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-29' for execution.\n"
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"metadata": {},
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{
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"text/html": [
"23:20:07.382 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-97')\n",
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.388 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-30' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.388 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-30' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
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"text/plain": [
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"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.396 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-98')\n",
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"23:20:07.396 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-98')\n"
]
},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.400 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-32' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.400 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-32' for task 'calculate_single_diatomic'\n"
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},
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{
"data": {
"text/html": [
"23:20:07.404 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-32' for execution.\n",
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"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.408 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-99')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.414 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-33' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.414 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-33' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.419 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-33' for execution.\n",
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"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.422 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-100')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.424 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-35' for task 'calculate_single_diatomic'\n",
"\n"
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"23:20:07.424 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-35' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.429 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-35' for execution.\n",
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"text/plain": [
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"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.433 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-101')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.439 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-102')\n",
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]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.441 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-37' for task 'calculate_single_diatomic'\n",
"\n"
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"23:20:07.441 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-37' for task 'calculate_single_diatomic'\n"
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},
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{
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"text/html": [
"23:20:07.446 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-37' for execution.\n",
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"text/plain": [
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"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.448 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-38' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.448 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-38' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
"text/html": [
"23:20:07.452 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-38' for execution.\n",
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"text/plain": [
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},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.454 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-103')\n",
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],
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"23:20:07.454 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - PrefectFuture('calculate_single_diatomic-103')\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:20:07.457 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-39' for task 'calculate_single_diatomic'\n",
"\n"
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"text/plain": [
"23:20:07.457 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-39' for task 'calculate_single_diatomic'\n"
]
},
"metadata": {},
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},
{
"data": {
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"23:20:07.468 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-40' for task 'calculate_single_diatomic'\n"
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"23:20:07.488 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-42' for task 'calculate_single_diatomic'\n"
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"23:20:07.510 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-46' for task 'calculate_single_diatomic'\n"
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"23:20:07.521 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-47' for task 'calculate_single_diatomic'\n"
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"23:20:07.528 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-48' for task 'calculate_single_diatomic'\n"
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"23:20:07.538 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-14' for task 'calculate_single_diatomic'\n"
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"23:20:07.550 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-15' for task 'calculate_single_diatomic'\n"
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"23:20:07.555 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-15' for execution.\n",
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"23:20:07.561 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-111')\n",
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},
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"23:20:07.565 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-112')\n",
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]
},
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"23:20:07.568 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-113')\n",
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]
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"23:20:07.571 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-52' for task 'calculate_single_diatomic'\n"
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"23:20:07.576 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-52' for execution.\n",
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{
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]
},
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{
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"23:20:07.580 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-53' for task 'calculate_single_diatomic'\n",
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"23:20:07.580 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-53' for task 'calculate_single_diatomic'\n"
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"23:20:07.584 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-53' for execution.\n",
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{
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"23:20:07.588 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-115')\n",
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]
},
"metadata": {},
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{
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"23:20:07.594 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-116')\n",
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]
},
"metadata": {},
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{
"data": {
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"23:20:07.596 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-57' for task 'calculate_single_diatomic'\n",
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"23:20:07.596 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-57' for task 'calculate_single_diatomic'\n"
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},
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{
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"23:20:07.601 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-57' for execution.\n",
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"metadata": {},
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{
"data": {
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"23:20:07.605 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-117')\n",
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]
},
"metadata": {},
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{
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"23:20:07.610 | INFO | Flow run 'bizarre-mantis' - PrefectFuture('calculate_single_diatomic-118')\n",
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]
},
"metadata": {},
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{
"data": {
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"23:20:07.617 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-31' for task 'calculate_single_diatomic'\n",
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"23:20:07.617 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-31' for task 'calculate_single_diatomic'\n"
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},
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{
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"23:20:07.622 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-31' for execution.\n",
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},
"metadata": {},
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},
{
"data": {
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"23:20:07.623 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-59' for task 'calculate_single_diatomic'\n",
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},
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{
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"23:20:07.627 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-59' for execution.\n",
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{
"data": {
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"23:20:07.632 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-34' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.632 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-34' for task 'calculate_single_diatomic'\n"
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},
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{
"data": {
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"23:20:07.637 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-34' for execution.\n",
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{
"data": {
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"23:20:07.641 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-36' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.641 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-36' for task 'calculate_single_diatomic'\n"
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},
"metadata": {},
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{
"data": {
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"23:20:07.646 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-36' for execution.\n",
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"text/plain": [
"23:20:07.646 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-36' for execution.\n"
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"metadata": {},
"output_type": "display_data"
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{
"data": {
"text/html": [
"23:20:07.655 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-41' for task 'calculate_single_diatomic'\n",
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"text/plain": [
"23:20:07.655 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-41' for task 'calculate_single_diatomic'\n"
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"23:20:07.760 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-55' for task 'calculate_single_diatomic'\n"
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"23:20:07.782 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-65' for task 'calculate_single_diatomic'\n",
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"23:20:07.782 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-65' for task 'calculate_single_diatomic'\n"
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"23:20:07.804 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-60' for task 'calculate_single_diatomic'\n"
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"23:20:07.813 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-67' for task 'calculate_single_diatomic'\n"
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"23:20:07.835 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-68' for task 'calculate_single_diatomic'\n",
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"23:20:07.840 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-68' for execution.\n",
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"23:20:07.852 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-69' for task 'calculate_single_diatomic'\n",
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"23:20:07.852 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-69' for task 'calculate_single_diatomic'\n"
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"23:20:07.856 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-69' for execution.\n",
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"23:20:07.861 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-70' for task 'calculate_single_diatomic'\n",
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"23:20:07.861 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-70' for task 'calculate_single_diatomic'\n"
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"23:20:07.883 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-72' for task 'calculate_single_diatomic'\n"
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"23:20:07.888 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-72' for execution.\n",
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"23:20:07.894 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-43' for task 'calculate_single_diatomic'\n"
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"23:20:07.898 | INFO | Flow run 'bizarre-mantis' - Submitted task run 'calculate_single_diatomic-43' for execution.\n",
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"23:20:07.989 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-83' for task 'calculate_single_diatomic'\n"
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"23:20:08.006 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-85' for task 'calculate_single_diatomic'\n"
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"23:20:08.015 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-86' for task 'calculate_single_diatomic'\n"
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"23:20:08.023 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-87' for task 'calculate_single_diatomic'\n"
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"23:20:08.032 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-88' for task 'calculate_single_diatomic'\n",
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"23:20:08.032 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-88' for task 'calculate_single_diatomic'\n"
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"23:20:08.057 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-91' for task 'calculate_single_diatomic'\n"
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"23:20:08.084 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-94' for task 'calculate_single_diatomic'\n"
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"23:20:08.091 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-95' for task 'calculate_single_diatomic'\n"
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"23:20:08.195 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-108' for task 'calculate_single_diatomic'\n"
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"23:20:08.205 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-113' for task 'calculate_single_diatomic'\n",
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"23:20:08.205 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-113' for task 'calculate_single_diatomic'\n"
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"23:20:08.212 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-115' for task 'calculate_single_diatomic'\n",
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"23:20:08.250 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-112' for task 'calculate_single_diatomic'\n",
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"23:20:08.256 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-114' for task 'calculate_single_diatomic'\n",
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"23:20:08.262 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-117' for task 'calculate_single_diatomic'\n",
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"23:20:08.271 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-118' for task 'calculate_single_diatomic'\n",
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{
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"23:20:08.280 | INFO | Flow run 'bizarre-mantis' - Created task run 'calculate_single_diatomic-110' for task 'calculate_single_diatomic'\n",
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"23:20:08.280 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Created task run 'calculate_single_diatomic-110' for task 'calculate_single_diatomic'\n"
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},
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],
"text/plain": [
"23:20:08.284 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Submitted task run 'calculate_single_diatomic-110' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"23:27:44.390 | ERROR | Flow run 'bizarre-mantis' - Crash detected! Execution was cancelled by the runtime environment.\n",
"\n"
],
"text/plain": [
"23:27:44.390 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'bizarre-mantis'\u001b[0m - Crash detected! Execution was cancelled by the runtime environment.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"ename": "KeyboardInterrupt",
"evalue": "",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[3], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mcalculate_homonuclear_diatomics\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mMACE\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43m{\u001b[49m\u001b[43m}\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241m.\u001b[39mresult()\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1224\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1219\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m task_viz_tracker:\n\u001b[1;32m 1220\u001b[0m \u001b[38;5;66;03m# this is a subflow, for now return a single task and do not go further\u001b[39;00m\n\u001b[1;32m 1221\u001b[0m \u001b[38;5;66;03m# we can add support for exploring subflows for tasks in the future.\u001b[39;00m\n\u001b[1;32m 1222\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[0;32m-> 1224\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43menter_flow_run_engine_from_flow_call\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1225\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1226\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1227\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1228\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1229\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:297\u001b[0m, in \u001b[0;36menter_flow_run_engine_from_flow_call\u001b[0;34m(flow, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 290\u001b[0m retval \u001b[38;5;241m=\u001b[39m from_async\u001b[38;5;241m.\u001b[39mwait_for_call_in_loop_thread(\n\u001b[1;32m 291\u001b[0m begin_run,\n\u001b[1;32m 292\u001b[0m done_callbacks\u001b[38;5;241m=\u001b[39mdone_callbacks,\n\u001b[1;32m 293\u001b[0m contexts\u001b[38;5;241m=\u001b[39mcontexts,\n\u001b[1;32m 294\u001b[0m )\n\u001b[1;32m 296\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 297\u001b[0m retval \u001b[38;5;241m=\u001b[39m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait_for_call_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 298\u001b[0m \u001b[43m \u001b[49m\u001b[43mbegin_run\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 299\u001b[0m \u001b[43m \u001b[49m\u001b[43mdone_callbacks\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdone_callbacks\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 300\u001b[0m \u001b[43m \u001b[49m\u001b[43mcontexts\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mcontexts\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 301\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 303\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m retval\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/api.py:242\u001b[0m, in \u001b[0;36mfrom_sync.wait_for_call_in_loop_thread\u001b[0;34m(_from_sync__call, timeout, done_callbacks, contexts)\u001b[0m\n\u001b[1;32m 240\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m context \u001b[38;5;129;01min\u001b[39;00m contexts \u001b[38;5;129;01mor\u001b[39;00m []:\n\u001b[1;32m 241\u001b[0m stack\u001b[38;5;241m.\u001b[39menter_context(context)\n\u001b[0;32m--> 242\u001b[0m \u001b[43mwaiter\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 243\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m call\u001b[38;5;241m.\u001b[39mresult()\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/waiters.py:170\u001b[0m, in \u001b[0;36mSyncWaiter.wait\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 167\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_call\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39madd_done_callback(\u001b[38;5;28;01mlambda\u001b[39;00m _: \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_done_event\u001b[38;5;241m.\u001b[39mset())\n\u001b[1;32m 169\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_handle_done_callbacks():\n\u001b[0;32m--> 170\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_handle_waiting_callbacks\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 172\u001b[0m \u001b[38;5;66;03m# Wait for the future to be done\u001b[39;00m\n\u001b[1;32m 173\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_done_event\u001b[38;5;241m.\u001b[39mwait()\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/waiters.py:137\u001b[0m, in \u001b[0;36mSyncWaiter._handle_waiting_callbacks\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 135\u001b[0m logger\u001b[38;5;241m.\u001b[39mdebug(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mWaiter \u001b[39m\u001b[38;5;132;01m%r\u001b[39;00m\u001b[38;5;124m watching for callbacks\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28mself\u001b[39m)\n\u001b[1;32m 136\u001b[0m \u001b[38;5;28;01mwhile\u001b[39;00m \u001b[38;5;28;01mTrue\u001b[39;00m:\n\u001b[0;32m--> 137\u001b[0m callback: Call \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_queue\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 138\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m callback \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 139\u001b[0m \u001b[38;5;28;01mbreak\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/queue.py:171\u001b[0m, in \u001b[0;36mQueue.get\u001b[0;34m(self, block, timeout)\u001b[0m\n\u001b[1;32m 169\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m timeout \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 170\u001b[0m \u001b[38;5;28;01mwhile\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_qsize():\n\u001b[0;32m--> 171\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mnot_empty\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 172\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m timeout \u001b[38;5;241m<\u001b[39m \u001b[38;5;241m0\u001b[39m:\n\u001b[1;32m 173\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mtimeout\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124m must be a non-negative number\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/threading.py:327\u001b[0m, in \u001b[0;36mCondition.wait\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 325\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m: \u001b[38;5;66;03m# restore state no matter what (e.g., KeyboardInterrupt)\u001b[39;00m\n\u001b[1;32m 326\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m timeout \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[0;32m--> 327\u001b[0m \u001b[43mwaiter\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43macquire\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 328\u001b[0m gotit \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mTrue\u001b[39;00m\n\u001b[1;32m 329\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n",
"\u001b[0;31mKeyboardInterrupt\u001b[0m: "
]
}
],
"source": [
"calculate_homonuclear_diatomics(\"MACE\", {}).result()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"from typing import Union\n",
"\n",
"import covalent as ct\n",
"import numpy as np\n",
"import pandas as pd\n",
"import torch\n",
"from ase import Atoms\n",
"from ase.calculators.calculator import Calculator\n",
"from ase.data import chemical_symbols\n",
"from matplotlib import pyplot as plt\n",
"\n",
"from mlip_arena.models import MLIPCalculator\n",
"from mlip_arena.models.utils import EXTMLIPEnum, MLIPMap, external_ase_calculator\n",
"\n",
"local = ct.executor.LocalExecutor()\n",
"\n",
"\n",
"@ct.electron\n",
"def calculate_single_diatomic(\n",
" calculator_name: str,\n",
" calculator_kwargs: dict | None,\n",
" atom1: str,\n",
" atom2: str,\n",
" rmin: float = 0.1,\n",
" rmax: float = 6.5,\n",
" npts: int = int(1e3),\n",
"):\n",
"\n",
" calculator_kwargs = calculator_kwargs or {}\n",
"\n",
" if calculator_name in EXTMLIPEnum:\n",
" calc = external_ase_calculator(calculator_name, **calculator_kwargs)\n",
" elif calculator_name in MLIPMap:\n",
" calc = MLIPMap[calculator_name](**calculator_kwargs)\n",
"\n",
" a = 2 * rmax\n",
"\n",
" rs = np.linspace(rmin, rmax, npts)\n",
" e = np.zeros_like(rs)\n",
" f = np.zeros_like(rs)\n",
"\n",
" da = atom1 + atom2\n",
"\n",
" for i, r in enumerate(rs):\n",
"\n",
" positions = [\n",
" [0, 0, 0],\n",
" [r, 0, 0],\n",
" ]\n",
"\n",
" # Create the unit cell with two atoms\n",
" atoms = Atoms(da, positions=positions, cell=[a, a, a])\n",
"\n",
" atoms.calc = calc\n",
"\n",
" e[i] = atoms.get_potential_energy()\n",
" f[i] = np.inner(np.array([1, 0, 0]), atoms.get_forces()[1])\n",
"\n",
" return rs, e, f, da\n",
"\n",
"\n",
"@ct.lattice\n",
"def calculate_homonuclear_diatomics(\n",
" calculator_name: str, calculator_kwargs: dict | None = None\n",
"):\n",
"\n",
" chemical_symbols.remove(\"X\")\n",
"\n",
" results = {}\n",
"\n",
" for atom in chemical_symbols:\n",
" rs, e, f, da = calculate_single_diatomic(\n",
" calculator_name, calculator_kwargs, atom, atom\n",
" )\n",
" results[da] = {\"r\": rs, \"E\": e, \"F\": f}\n",
"\n",
" return results\n",
"\n",
"\n",
"\n",
"dispatch_id = ct.dispatch(calculate_homonuclear_diatomics)(calculator_name=\"MACE\", calculator_kwargs={})\n",
"\n",
"result = ct.get_result(dispatch_id)"
]
},
{
"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": [
"from mlip_arena.models.utils import external_ase_calculator, EXTMLIPEnum\n",
"\n",
"external_ase_calculator(EXTMLIPEnum.MACE)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"from mlip_arena.models.utils import MLIPEnum\n",
"\n",
"for model in MLIPEnum:\n",
" print(type(model.name), model.value)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"type(EXTMLIPEnum.MACE.value)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"import covalent as ct\n",
"\n",
"from mace.calculators import mace_mp\n",
"from mlip_arena.tasks.diatomics import calculate_homonuclear_diatomics\n",
"from mlip_arena.models.utils import EXTMLIPEnum\n",
"\n",
"local = ct.executor.LocalExecutor()\n",
"\n",
"dispatch_id = ct.dispatch(calculate_homonuclear_diatomics)(calculator_name=\"MACE\")\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
}