{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "%matplotlib inline\n",
    "import matplotlib.pyplot as plt\n",
    "from pycalphad import Database, equilibrium, Model, binplot\n",
    "import pycalphad.variables as v"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Components: AL PT VA\n",
      "Phases: AL3NI2 BCC_B2 FCC_L12 LIQUID PT2AL PT2AL3 PT5AL21 PT5AL3 PT8AL21 [done]\n",
      "Computing initial grid [291 points, 38.5KB]\n",
      "Computing convex hull [iteration 1]\n",
      "progress 167048.44641283673\n",
      "Refining convex hull\n",
      "Rebuilding grid [299 points, 39.6KB]\n",
      "Computing convex hull [iteration 2]\n",
      "progress 0.0\n",
      "Convergence achieved\n",
      "CPU times: user 24.8 s, sys: 16 ms, total: 24.9 s\n",
      "Wall time: 24.8 s\n",
      "<xray.Dataset>\n",
      "Dimensions:       (T: 1, X_AL: 1, component: 2, internal_dof: 9, vertex: 2)\n",
      "Coordinates:\n",
      "  * T             (T) float64 1.2e+03\n",
      "  * X_AL          (X_AL) float64 0.4\n",
      "  * vertex        (vertex) int64 0 1\n",
      "  * component     (component) object 'AL' 'PT'\n",
      "  * internal_dof  (internal_dof) int64 0 1 2 3 4 5 6 7 8\n",
      "Data variables:\n",
      "    GM            (T, X_AL) float64 -1.469e+05\n",
      "    MU            (T, X_AL, component) float64 -1.67e+05 -1.335e+05\n",
      "    NP            (T, X_AL, vertex) float64 0.2 0.8\n",
      "    X             (T, X_AL, vertex, component) float64 0.5 0.5 0.375 0.625\n",
      "    Y             (T, X_AL, vertex, internal_dof) float64 1.0 0.0 1.0 0.0 ...\n",
      "    Phase         (T, X_AL, vertex) object 'FCC_L12' 'PT5AL3'\n",
      "Attributes:\n",
      "    iterations: 2\n"
     ]
    }
   ],
   "source": [
    "db_alpt = Database('alpt_2015.tdb')\n",
    "my_phases_alpt = ['PT2AL', 'PT5AL21', 'PT5AL3', 'LIQUID', 'AL3NI2', 'PT8AL21', 'PT2AL3', 'FCC_L12', 'BCC_B2']\n",
    "%time eq = equilibrium(db_alpt, ['AL', 'PT', 'VA'] , my_phases_alpt, {v.X('AL'):0.4, v.T:1200})\n",
    "print(eq)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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