{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "<h1>RESTful Tutorials</h1>"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We will show here how to interact with the remote server where the `pw.x`, `wstat.x` and `wfreq.x` are already installed."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We start by importing WESTPy and generating a ground state input file for methane. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      " \n",
      " _    _ _____ _____ _____            \n",
      "| |  | |  ___/  ___|_   _|           \n",
      "| |  | | |__ \\ `--.  | |_ __  _   _  \n",
      "| |/\\| |  __| `--. \\ | | '_ \\| | | | \n",
      "\\  /\\  / |___/\\__/ / | | |_) | |_| | \n",
      " \\/  \\/\\____/\\____/  \\_/ .__/ \\__, | \n",
      "                       | |     __/ | \n",
      "                       |_|    |___/  \n",
      " \n",
      "WEST version     :  3.1.1\n",
      "Today            :  2018-09-19 15:33:45.581889\n"
     ]
    }
   ],
   "source": [
    "from westpy import *"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "geom = Geometry()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "geom.setCell((25,0,0),(0,25,0),(0,0,25))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "geom.addAtomsFromOnlineXYZ( \"http://www.west-code.org/doc/training/methane/CH4.xyz\" )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "geom.addSpecies( \"C\", \"http://www.quantum-simulation.org/potentials/sg15_oncv/upf/C_ONCV_PBE-1.0.upf\")\n",
    "geom.addSpecies( \"H\", \"http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "gs = GroundState(geom,xc=\"PBE\",ecut=40.0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Generated file:  pw.in\n"
     ]
    }
   ],
   "source": [
    "gs.generateInputPW()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We now create a session on the remote server."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Check the inbox/spam folder of your email and click on the link to activate the session\n"
     ]
    }
   ],
   "source": [
    "session = Session(\"your.email@domain.edu\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'Active': 'True', 'Time Left': '59 minutes'}"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "session.status()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Requested to run executable pw on server imedevel.uchicago.edu\n",
      "Generated  pw.out\n"
     ]
    }
   ],
   "source": [
    "download = [\"http://www.quantum-simulation.org/potentials/sg15_oncv/upf/C_ONCV_PBE-1.0.upf\",\"http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf\"]\n",
    "pw_output = session.run(\"pw\",\"pw.in\",\"pw.out\",download,3)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We now generate the input for `wstat.x`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "File written :  wstat.in\n"
     ]
    }
   ],
   "source": [
    "data = {}\n",
    "data[\"input_west\"] = {}\n",
    "data[\"input_west\"][\"qe_prefix\"] = \"calc\"\n",
    "data[\"input_west\"][\"west_prefix\"] = \"calc\"\n",
    "data[\"input_west\"][\"outdir\"] = \"./\"\n",
    "data[\"wstat_control\"] = {}\n",
    "data[\"wstat_control\"][\"wstat_calculation\"] = \"S\"\n",
    "data[\"wstat_control\"][\"n_pdep_eigen\"] = 5\n",
    "\n",
    "writeJsonFile(\"wstat.in\",data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Requested to run executable wstat on server imedevel.uchicago.edu\n",
      "Generated  wstat.out\n"
     ]
    }
   ],
   "source": [
    "wstat_output = session.run(\"wstat\",\"wstat.in\",\"wstat.out\",download,3)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We now generate the input for `wfreq.x`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "File written :  wfreq.in\n"
     ]
    }
   ],
   "source": [
    "data[\"wfreq_control\"] = {}\n",
    "data[\"wfreq_control\"][\"wfreq_calculation\"] = \"XWGQ\"\n",
    "data[\"wfreq_control\"][\"n_pdep_eigen_to_use\"] = 5\n",
    "data[\"wfreq_control\"][\"qp_bandrange\"] = [1,5]\n",
    "data[\"wfreq_control\"][\"n_refreq\"] = 300\n",
    "data[\"wfreq_control\"][\"ecut_refreq\"] = 2.0\n",
    "\n",
    "writeJsonFile(\"wfreq.in\",data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Requested to run executable wfreq on server imedevel.uchicago.edu\n",
      "Generated  wfreq.out\n"
     ]
    }
   ],
   "source": [
    "wfreq_output = session.run(\"wfreq\",\"wfreq.in\",\"wfreq.out\",download,3)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We now stop the session."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'Success': 'Session removed and cleared'}"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "session.stop()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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