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    "# Constructing Models\n",
    "\n",
    "With a few exceptions, most models are constructed by describing the model in JSON format, and passing the JSON-formatted information to the ``make_model`` function.  There are some convenience functions exposed for backwards compatibility, but as of version 0.14.0, all model construction should go via this route.\n",
    "\n",
    "At the C++ level, the returned value from the ``make_model`` function is a ``shared_ptr`` that wraps a pointer to an ``AbstractModel`` class.  The ``AbstractModel`` class is an abstract class which defines the public C++ interface.\n",
    "\n",
    "In Python, construction is in two parts. First, the model is constructed, which only includes the common methods.  Then, the model-specific attributes and methods are attached with the ``attach_model_specific_methods`` method.\n",
    "\n",
    "The JSON structure is of two parts, the ``kind`` field is a case-sensitive string defining which model kind is being constructed, and the ``model`` field contains all the information needed to build the model. In the case of hard-coded models, nothing is provided in the ``model`` field, but it must still be provided.\n",
    "\n",
    "Also, the argument to ``make_model`` must be valid JSON. So if you are working with numpy array datatypes, make sure to convert them to a list (which is convertible to JSON). Example below."
   ]
  },
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   "outputs": [
    {
     "data": {
      "text/plain": [
       "'0.19.1'"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import teqp, numpy as np\n",
    "teqp.__version__"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "39bd96e0",
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     "shell.execute_reply": "2024-03-15T22:40:38.126678Z"
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   "outputs": [
    {
     "data": {
      "text/plain": [
       "<teqp.teqp.AbstractModel at 0x7d6db379c050>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "teqp.make_model({'kind': 'vdW1', 'model': {'a': 1, 'b': 2}})"
   ]
  },
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   "execution_count": 3,
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     "raises-exception"
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    {
     "ename": "RuntimeError",
     "evalue": ":{\"B\":2,\"a\":1}': required property 'b' not found in object\n|/|\\|:{\"B\":2,\"a\":1}': validation failed for additional property 'B': instance invalid as per false-schema\n",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mRuntimeError\u001b[0m                              Traceback (most recent call last)",
      "Cell \u001b[0;32mIn[3], line 2\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;66;03m# Fields are case-sensitive\u001b[39;00m\n\u001b[0;32m----> 2\u001b[0m \u001b[43mteqp\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmake_model\u001b[49m\u001b[43m(\u001b[49m\u001b[43m{\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mkind\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mvdW1\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mmodel\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[43m{\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43ma\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m1\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mB\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m2\u001b[39;49m\u001b[43m}\u001b[49m\u001b[43m}\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m/opt/conda/lib/python3.11/site-packages/teqp/__init__.py:47\u001b[0m, in \u001b[0;36mmake_model\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m     42\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mmake_model\u001b[39m(\u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs):\n\u001b[1;32m     43\u001b[0m \u001b[38;5;250m    \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m     44\u001b[0m \u001b[38;5;124;03m    This function is in two parts; first the make_model function (renamed to _make_model in the Python interface)\u001b[39;00m\n\u001b[1;32m     45\u001b[0m \u001b[38;5;124;03m    is used to make the model and then the model-specific methods are attached to the instance\u001b[39;00m\n\u001b[1;32m     46\u001b[0m \u001b[38;5;124;03m    \"\"\"\u001b[39;00m\n\u001b[0;32m---> 47\u001b[0m     AS \u001b[38;5;241m=\u001b[39m \u001b[43m_make_model\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m     48\u001b[0m     attach_model_specific_methods(AS)\n\u001b[1;32m     49\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m AS\n",
      "\u001b[0;31mRuntimeError\u001b[0m: :{\"B\":2,\"a\":1}': required property 'b' not found in object\n|/|\\|:{\"B\":2,\"a\":1}': validation failed for additional property 'B': instance invalid as per false-schema\n"
     ]
    }
   ],
   "source": [
    "# Fields are case-sensitive\n",
    "teqp.make_model({'kind': 'vdW1', 'model': {'a': 1, 'B': 2}})"
   ]
  },
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   "execution_count": 4,
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    "execution": {
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     "shell.execute_reply": "2024-03-15T22:40:38.305687Z"
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   "outputs": [
    {
     "data": {
      "text/plain": [
       "<teqp.teqp.AbstractModel at 0x7d6d9cda79b0>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# A hard-coded model\n",
    "teqp.make_model({\n",
    "    'kind': 'AmmoniaWaterTillnerRoth', \n",
    "    'model': {}\n",
    "})"
   ]
  },
  {
   "cell_type": "code",
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   "id": "800b86f4",
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    "execution": {
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    {
     "data": {
      "text/plain": [
       "<teqp.teqp.AbstractModel at 0x7d6d9cda7b90>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Show what to do with numpy array\n",
    "Tc_K = np.array([100,200])\n",
    "pc_Pa = np.array([3e6, 4e6])\n",
    "teqp.make_model({\n",
    "    \"kind\": \"vdW\", \n",
    "    \"model\": {\n",
    "        \"Tcrit / K\": Tc_K.tolist(), \n",
    "        \"pcrit / Pa\": pc_Pa.tolist()\n",
    "    }\n",
    "})"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "bccc9f19",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2024-03-15T22:40:38.313672Z",
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   "source": [
    "# methane with conventional PC-SAFT\n",
    "j = {\n",
    "    'kind': 'PCSAFT',\n",
    "    'model': {\n",
    "        'coeffs': [{\n",
    "            'name': 'methane',\n",
    "             'BibTeXKey': 'Gross-IECR-2001',\n",
    "             'm': 1.00,\n",
    "             'sigma_Angstrom': 3.7039,\n",
    "             'epsilon_over_k': 150.03,\n",
    "        }]\n",
    "    }\n",
    "}\n",
    "model = teqp.make_model(j)"
   ]
  }
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