{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Using ACE as a ASE calculator"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Install pyjulip from https://github.com/casv2/pyjulip\n",
    "\n",
    "This requires pyjulia to be set up properly first: https://github.com/JuliaPy/pyjulia"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pyjulip\n",
    "from ase.build import bulk\n",
    "import time"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "at = bulk(\"Al\") * (2,2,2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "calc = pyjulip.ACE(\"./ACE_Al.json\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "at.rattle(0.01)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "at.set_calculator(calc)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[-0.00014092, -0.02436524, -0.04762882],\n",
       "       [-0.042433  ,  0.02391434, -0.02832742],\n",
       "       [-0.01745242, -0.05401593,  0.02261669],\n",
       "       [-0.00415915,  0.01636964,  0.05024348],\n",
       "       [ 0.00684032,  0.07615094,  0.04716693],\n",
       "       [-0.00229448, -0.02161298, -0.00072229],\n",
       "       [ 0.03770642,  0.04145959, -0.06849356],\n",
       "       [ 0.02193323, -0.05790036,  0.02514498]])"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "at.get_forces()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-878.3044107083637"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "at.get_potential_energy()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "def get_forces(at):\n",
    "    at.rattle(0.01)\n",
    "    return at.get_forces()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Timing (ms/atom)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "FORCE CALL/ATOM [ms]: 1.214248538017273\n"
     ]
    }
   ],
   "source": [
    "N = 100\n",
    "\n",
    "t1 = time.time()\n",
    "for i in range(N):\n",
    "    get_forces(at)\n",
    "t2 = time.time()\n",
    "\n",
    "print(\"FORCE CALL/ATOM [ms]:\", ((t2-t1)/N)/len(at) * 1E3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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