{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from siman.calculators.vasp import CalculationVasp"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "-- Attention!, No CONTCAR: in/test_CONTCAR . I use data from outcar \n",
      "\n",
      "-- Attention!, No CONTCAR: in/test_CONTCAR . I use data from outcar \n",
      "\n",
      "--                           |  energy(eV)|    Vector lenghts (A)   | Stresses (MPa)     | N MD, N SCF    \n",
      "\n",
      "\n",
      "Max. F. tot  (meV/A) =  [54] \n",
      "\n",
      "-- db['noname']                  |noname|  -71.2875  |5.01, 5.01, 5.50| -4828,-4828,-4677  |  15,10,150    \n"
     ]
    }
   ],
   "source": [
    "cl = CalculationVasp(output = 'in/test_OUTCAR')\n",
    "# cl.cluster = {}\n",
    "# cl.cluster['address'] = ''\n",
    "cl.read_results(show = 'fo')\n",
    "cl.res(show = 'fo')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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    "name": "ipython",
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   "file_extension": ".py",
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   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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