{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import sys\n",
    "import random\n",
    "\n",
    "from thrift.protocol import TBinaryProtocol\n",
    "from thrift.transport import TSocket, TTransport, TSSLSocket\n",
    "\n",
    "from apache.airavata.api import Airavata\n",
    "from apache.airavata.model.experiment.ttypes import ExperimentModel\n",
    "from apache.airavata.model.scheduling.ttypes import ComputationalResourceSchedulingModel\n",
    "from apache.airavata.model.experiment.ttypes import UserConfigurationDataModel\n",
    "from apache.airavata.model.status.ttypes import ExperimentState\n",
    "from apache.airavata.model.security.ttypes import AuthzToken\n",
    "from apache.airavata.model.application.io.ttypes import InputDataObjectType, OutputDataObjectType\n",
    "\n",
    "from oauthlib.oauth2 import LegacyApplicationClient\n",
    "from requests_oauthlib import OAuth2Session\n",
    "from oauthlib.oauth2 import BackendApplicationClient"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Getting OAuth Access Code from IDP"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "client_id = r'XXXXXXXXXXX'\n",
    "client_secret = r'XXXXXXXXXXXX'\n",
    "\n",
    "client = BackendApplicationClient(client_id=client_id)\n",
    "oauth = OAuth2Session(client=client)\n",
    "token = oauth.fetch_token(token_url='https://idp.scigap.org:9443/oauth2/token', client_id=client_id, client_secret=client_secret)\n",
    "authzToken = AuthzToken(token[\"access_token\"])\n",
    "\n",
    "claimsMap = {\"userName\":\"admin\",\"gatewayID\": \"seagrid\"}\n",
    "authzToken.claimsMap = claimsMap\n",
    "\n",
    "userName = \"admin\"\n",
    "gatewayId = \"seagrid\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Creating Airavata Client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'0.16.0'"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "transport = TSSLSocket.TSSLSocket(\"gw56.iu.xsede.org\",9930, validate=False)\n",
    "transport = TTransport.TBufferedTransport(transport)\n",
    "protocol = TBinaryProtocol.TBinaryProtocol(transport)\n",
    "airavataClient = Airavata.Client(protocol)\n",
    "transport.open()\n",
    "\n",
    "#Testing the Airavata Client\n",
    "airavataClient.getAPIVersion(authzToken)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## List User Projects"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "TestProject487543_b6ba13ff-4af5-4cf1-a5d4-9a7908cd338e\n",
      "TestProject0398576_bb39d722-e136-41d2-89fd-a2e60e15c841\n",
      "TestProject984752_9d011ce9-24ea-41a7-a40c-0192cbdb475f\n",
      "TestProject81724_f4dde490-2e23-4308-b2c7-0cc2454520f0\n",
      "TestProj5_e8b872d9-17ed-4f13-9007-40cd71df6450\n",
      "TestProj4_ca7b95df-dd56-41b5-b112-d58b2748fc46\n",
      "TestProj3_3ff3b1fc-70e0-4cfc-8581-b915209786a5\n",
      "TheTestProj_397ccd77-0cb3-4c86-ba74-fb1954548085\n",
      "TestProj_733ada60-2e88-4f52-a4f4-789c2795fc3e\n",
      "testeroonius_61d70e07-78fc-4b82-a26b-24d37b2bd294\n",
      "testeroonius_0e20b332-c694-4b90-9443-8403d46a1fcc\n",
      "testeroonius_21e5f9aa-9fef-406d-9ff2-315ed7312efe\n",
      "testeroonius_b31b789e-c61a-4eeb-828d-35edc2fcaa4b\n",
      "testerooni_4a655ef7-b04b-4f6f-8481-216ebdb8437b\n",
      "DefaultProject_9f56c72c-51ef-461e-bad8-6595af42b8de\n"
     ]
    }
   ],
   "source": [
    "projects = airavataClient.getUserProjects(authzToken, gatewayId, userName, -1, 0)\n",
    "for p in projects:\n",
    "        print(p.projectID)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "selectedProjId = \"TestProj3_3ff3b1fc-70e0-4cfc-8581-b915209786a5\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## List of Applications Available in the Gateway"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Echo_3f480d1f-ea86-4018-94bb-015423d66a1c\n",
      "Amber_Sander_27b68571-b9c0-4bd5-bd70-e29435fa81bd\n",
      "Gaussian_377feede-4d67-4065-984f-284d05c7d32d\n",
      "Gromacs_c56857f1-c5d5-491b-b5ac-3f8165fdfc7a\n",
      "Abinit_69939a97-17b8-472c-bdf3-81a41de57b74\n",
      "AutoDock_6140eb97-af55-458d-a610-0e6cfee82487\n",
      "CP2K_e9f82e52-dd78-4733-81ef-e163443efae5\n",
      "CPMD_2038f63a-42a2-45df-b5fb-8916c1df8fc8\n",
      "DDSCat_7911e731-2a8f-47fa-9ec2-e97f94ddbe7a\n",
      "DFTB+_3b6232a4-3584-42bd-a0fb-452e56fc1c97\n",
      "Gamess_9014bed7-f6a9-4bf6-8903-3531fce6adfe\n",
      "Gamess_BR2_4a9a65dd-d9ea-45ff-a752-44614cf78dce\n",
      "Gamess_Stampede_b8e90ce5-81ab-42ab-be57-304f2cdeb69e\n",
      "Gromacs_CrayMPI_579f6463-10bb-4f06-9b6c-2e43589aaed3\n",
      "Lammps_09de4f61-45b8-4c24-90c6-ebe718958728\n",
      "Lammps_BR2_090f5f20-bb8e-4b96-a0fa-85cea7aec2f1\n",
      "Molcas_89d5feb0-b1f1-437a-baef-9f353debd145\n",
      "NWChem_e21df4ce-0c8e-422b-9e79-e0e7d56fad1f\n",
      "Qchem_5e2f490a-25da-4631-a96d-d6f428e77ad5\n",
      "Quantum_Espresso_fa1c5f04-bc52-4e91-8fd7-dbd1bcb1e39b\n",
      "Tinker_Monte_1afae7f3-7c02-4fc6-8c67-8378c65a88b3\n",
      "Abaqus_dcf7df79-5564-46db-88c4-837207882fdb\n",
      "NEK5000_8ca957b3-6037-4535-9e02-005eb7dafd2d\n",
      "Test-Application-Interface_39f9229d-c3b6-4251-90ec-c76265aafde8\n",
      "Tes-App-Int_3efc89dc-d03a-4abb-af33-d7f242e9c656\n",
      "TestAppInt1_2776c902-3200-4363-ab1e-ff99adc643cf\n",
      "Test1_9c82fb1e-54da-42e8-87ae-6e3e1b1b8951\n",
      "AutoDock_Vina_dcb6a898-fef3-4bed-b2d3-9aad45b42131\n",
      "TestAppInt2_458c30d2-5f29-45b9-acd8-953315c6a730\n",
      "Phasta_P_61030007-7243-4c6c-b13c-e7287670a847\n",
      "Vina_Multiple_85771219-f188-48da-8dfe-422eea72c1ff\n",
      "Vina_Optional_Ligands_a32ee927-f205-49a1-9a6f-c03e4a24aefc\n",
      "Trinity_33a4a5ab-8d69-4477-a72d-0bd0cd7f3926\n"
     ]
    }
   ],
   "source": [
    "appInterfaces = airavataClient.getAllApplicationInterfaces(authzToken, gatewayId)\n",
    "for interface in appInterfaces:\n",
    "    print(interface.applicationInterfaceId)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Listing all Compute Resource with Echo App Enabled"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "selectedInterfaceId = \"Echo_3f480d1f-ea86-4018-94bb-015423d66a1c\"\n",
    "availableCompRes = airavataClient.getAvailableAppInterfaceComputeResources(authzToken, selectedInterfaceId)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "bigred2.uits.iu.edu_ac140dca-3c88-46d8-b9ed-875d96ea6908 bigred2.uits.iu.edu\n"
     ]
    }
   ],
   "source": [
    "for k in availableCompRes:\n",
    "    print(k + \" \" + availableCompRes[k])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "selectedCompResId = \"bigred2.uits.iu.edu_ac140dca-3c88-46d8-b9ed-875d96ea6908\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Creating the Experiment Object"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "experiment = ExperimentModel()\n",
    "experiment.experimentName = \"Simple Echo Experiment \" + str(random.random())\n",
    "experiment.projectId = selectedProjId\n",
    "experiment.gatewayId = gatewayId\n",
    "experiment.userName = userName\n",
    "experiment.description = \"Simple Echo Experiment\"\n",
    "experiment.executionId = selectedInterfaceId"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "echoInterface = airavataClient.getApplicationInterface(authzToken, selectedInterfaceId)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "inputs = echoInterface.applicationInputs\n",
    "inputs[0].value = \"Hello World\"\n",
    "\n",
    "experiment.experimentInputs = inputs\n",
    "experiment.experimentOutputs = echoInterface.applicationOutputs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "compResource = airavataClient.getComputeResource(authzToken, selectedCompResId)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[BatchQueue(maxJobsInQueue=0, maxNodes=128, maxRunTime=2880, maxMemory=0, queueDescription='The routing queue for all \"production\" jobs; each job is routed, based on its resource requirements, to one of the execution queues (normal, serial, or long)', maxProcessors=4096, queueName='cpu'),\n",
       " BatchQueue(maxJobsInQueue=0, maxNodes=21824, maxRunTime=0, maxMemory=0, queueDescription='GPU queue', maxProcessors=1364, queueName='gpu')]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "compResource.batchQueues"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "queueName = \"cpu\"\n",
    "\n",
    "computationalRS = ComputationalResourceSchedulingModel()\n",
    "computationalRS.resourceHostId = selectedCompResId\n",
    "computationalRS.totalCPUCount = 16\n",
    "computationalRS.nodeCount = 1\n",
    "computationalRS.numberOfThreads = 1\n",
    "computationalRS.queueName = queueName\n",
    "computationalRS.wallTimeLimit = 10\n",
    "computationalRS.totalPhysicalMemory = 1\n",
    "\n",
    "userConfig = UserConfigurationDataModel()\n",
    "userConfig.airavataAutoSchedule = True\n",
    "userConfig.overrideManualScheduledParams = False\n",
    "userConfig.computationalResourceScheduling = computationalRS\n",
    "\n",
    "experiment.userConfigurationData = userConfig"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Create & Launch Experiment"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Experiment Id is SimpleEchoExperiment0.666940363066_ed483ef9-f87f-402d-a25c-881b1d6cc6ac\n"
     ]
    }
   ],
   "source": [
    "transport.open()\n",
    "expId = airavataClient.createExperiment(authzToken, gatewayId, experiment)\n",
    "print (\"Experiment Id is \" + expId)\n",
    "airavataClient.launchExperiment(authzToken, expId, gatewayId)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Retreiving Experiment Status"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "LAUNCHED\n"
     ]
    }
   ],
   "source": [
    "transport.open()\n",
    "status = airavataClient.getExperimentStatus(authzToken, expId)\n",
    "print(ExperimentState._VALUES_TO_NAMES[status.state])"
   ]
  }
 ],
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