docs/qcportal/source/record-result-example.ipynb

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    "# Examples\n",
    "\n",
    "## Query Example\n",
    "\n",
    "This notebook will cover example usage of `Result` record. As a note we will be using the MolSSI QCArchive server as a data source. Any `id`s used in this example will not be valid for local servers."
   ]
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       "\n",
       "<h3>FractalClient</h3>\n",
       "<ul>\n",
       "  <li><b>Server:   &nbsp; </b>The MolSSI QCArchive Server</li>\n",
       "  <li><b>Address:  &nbsp; </b>https://api.qcarchive.molssi.org:443/</li>\n",
       "  <li><b>Username: &nbsp; </b>None</li>\n",
       "</ul>\n"
      ],
      "text/plain": [
       "FractalClient(server_name='The MolSSI QCArchive Server', address='https://api.qcarchive.molssi.org:443/', username='None')"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import qcfractal.interface as ptl\n",
    "client = ptl.FractalClient()\n",
    "client"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can query results from the database based off a variety of values, but for this example we will query a known result from the database."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<ResultRecord(id='1615129' status='COMPLETE')>"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "record = client.query_results(id=1615129)[0]\n",
    "record"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "There are a variety of helped functions on this"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
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      "text/plain": [
       "<Molecule(name='C8H11N3O' formula='C8H11N3O' hash='f0e2dbc')>"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "record.get_molecule()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Program: psi4 Model: B3LYP-D3(BJ)/dzvp (gradient)\n"
     ]
    }
   ],
   "source": [
    "print(f\"Program: {record.program} Model: {record.method.upper()}/{record.basis} ({record.driver})\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Since the primary `driver` of this computation a `gradient` is in the `record.return_result` slot as a NumPy array. In addition, all parsed intermediates quantities can be found in the `record.properties` slot for intermediate data."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[-1.0183802691625713e-05,  2.4983023230544212e-05,\n",
       "         4.2626711726293591e-05],\n",
       "       [ 4.8518698310640986e-05,  2.8649537718356986e-06,\n",
       "        -2.5993909127035813e-05],\n",
       "       [-1.4760360682320329e-05, -2.1228208508431367e-05,\n",
       "        -4.6180180609961721e-05]])"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "record.return_result[:3]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'calcinfo_nbasis': 190,\n",
       " 'calcinfo_nmo': 190,\n",
       " 'calcinfo_nalpha': 44,\n",
       " 'calcinfo_nbeta': 44,\n",
       " 'calcinfo_natom': 23,\n",
       " 'nuclear_repulsion_energy': 693.2680312650867,\n",
       " 'return_energy': -551.0714449809266,\n",
       " 'scf_one_electron_energy': -2121.681087605063,\n",
       " 'scf_two_electron_energy': 939.395572266993,\n",
       " 'scf_xc_energy': -62.01215606794322,\n",
       " 'scf_dispersion_correction_energy': -0.04180484,\n",
       " 'scf_dipole_moment': [-0.43157518923938226,\n",
       "  3.5732964493427315,\n",
       "  -0.35820710190059735],\n",
       " 'scf_total_energy': -551.0714449809266,\n",
       " 'scf_iterations': 14}"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "record.properties.dict()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Additional data such as the output of the quantum chemistry program can be queried as well:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "  Memory set to  60.800 GiB by Python driver.\n",
      "gradient() will perform analytic gradient computation.\n",
      "\n",
      "*** tstart() called on ca167\n",
      "*** at Fri May 17 00:25:45 2019\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: DZVP\n",
      "    Role: ORBITAL\n",
      "    Keyword: BASIS\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(record.get_stdout()[:245])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Compute Example\n",
    "\n",
    "Computation of a result can be accomplished by specifying all parameters to a quantum chemistry computation and a molecule. An example can be seen below using a FractalSnowflake instance."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "<h3>FractalClient</h3>\n",
       "<ul>\n",
       "  <li><b>Server:   &nbsp; </b>db_0fa4f6ef_db7e_4f2e_9b7e_7c31cd9790d9</li>\n",
       "  <li><b>Address:  &nbsp; </b>https://localhost:55881/</li>\n",
       "  <li><b>Username: &nbsp; </b>None</li>\n",
       "</ul>\n"
      ],
      "text/plain": [
       "FractalClient(server_name='db_0fa4f6ef_db7e_4f2e_9b7e_7c31cd9790d9', address='https://localhost:55881/', username='None')"
      ]
     },
     "execution_count": 39,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from qcfractal import FractalSnowflakeHandler\n",
    "snowflake = FractalSnowflakeHandler()\n",
    "client = snowflake.client()\n",
    "client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\tSearching PubChem database for methane (single best match returned)\n",
      "\tFound 1 result(s)\n"
     ]
    },
    {
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     "data": {
      "text/plain": [
       "<Molecule(name='IUPAC methane' formula='CH4' hash='b4057dd')>"
      ]
     },
     "execution_count": 45,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "methane = ptl.Molecule.from_data(\"pubchem:methane\")\n",
    "methane"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To run a quantum chemistry computation on this methane molecule we need to specify the full input as shown below. It should be noted that this function is also organized in such a way where the computation of many molecules with the same level of theory is most efficient."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<ComputeResponse(nsubmitted=0 nexisting=1)>"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#                          program, method, basis,   driver,  keywords, molecule\n",
    "compute = client.add_compute('psi4', 'hf', 'sto-3g', 'energy', None, [methane])\n",
    "compute"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The `id`s of the submitted compute can then be queried and examined. As a note the computation is not instantaneous, you may need to wait a moment and requery for this small molecule."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<ResultRecord(id='1' status='COMPLETE')>"
      ]
     },
     "execution_count": 52,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "result = client.query_results(id=compute.ids)[0]\n",
    "result"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-39.726728729639106"
      ]
     },
     "execution_count": 51,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "result.return_result"
   ]
  }
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