{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "139c98b6-ecf9-404a-ba8a-be6471124f5a",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import sys\n",
    "sys.path.append(\"..\")\n",
    "import matplotlib.pyplot as plt\n",
    "import Thermobar as pt\n",
    "import sympy as sym\n",
    "pd.options.display.max_columns = None"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "2d4619c0-2e07-4347-b921-6f5b670f2fea",
   "metadata": {},
   "outputs": [],
   "source": [
    "LiqT=pd.DataFrame(data={\"Sample_ID_Liq\": 'test',\n",
    "                        \"SiO2_Liq\": 51,\n",
    "                            \"TiO2_Liq\": 0.48,\n",
    "                            \"Al2O3_Liq\": 19,\n",
    "                            \"FeOt_Liq\": 5.3,\n",
    "                            \"MnO_Liq\": 0.1,\n",
    "                            \"MgO_Liq\": 4.5,\n",
    "                            \"CaO_Liq\": 9,\n",
    "                            \"Na2O_Liq\": 4.2,\n",
    "                            \"K2O_Liq\": 0.1,\n",
    "                            \"Cr2O3_Liq\": 0.11,\n",
    "                            \"P2O5_Liq\": 0.11,\n",
    "                            \"H2O_Liq\": 5,\n",
    " \"Fe3FeT_Liq\":0.1,\n",
    "}, index=[0])\n",
    "\n",
    "PlagT=pd.DataFrame(data={\"Sample_ID_Plag\": 'test1',\n",
    "                         \"SiO2_Plag\": 57.3,\n",
    "                            \"TiO2_Plag\": 0.09,\n",
    "                            \"Al2O3_Plag\": 26.6,\n",
    "                            \"FeOt_Plag\": 0.43,\n",
    "                            \"MnO_Plag\": 0,\n",
    "                            \"MgO_Plag\": 0.03,\n",
    "                            \"CaO_Plag\": 8.83,\n",
    "                            \"Na2O_Plag\": 6.11,\n",
    "                            \"K2O_Plag\": 0.49,\n",
    "                            \"Cr2O3_Plag\": 0.0}, index=[0])\n",
    "\n",
    "PlagT2=pd.DataFrame(data={\"Sample_ID_Plag\": 'testplg2',\n",
    "                         \"SiO2_Plag\": 57.9,\n",
    "                            \"TiO2_Plag\": 1.09,\n",
    "                            \"Al2O3_Plag\": 26.6,\n",
    "                            \"FeOt_Plag\": 0.43,\n",
    "                            \"MnO_Plag\": 0,\n",
    "                            \"MgO_Plag\": 0.03,\n",
    "                            \"CaO_Plag\": 8.83,\n",
    "                            \"Na2O_Plag\": 6.11,\n",
    "                            \"K2O_Plag\": 0.49,\n",
    "                            \"Cr2O3_Plag\": 0.0}, index=[0])\n",
    "\n",
    "KsparT=pd.DataFrame(data={\"Sample_ID_Kspar\": 'test2',\n",
    "                          \"SiO2_Kspar\": 65.5,\n",
    "                            \"TiO2_Kspar\": 0.0,\n",
    "                            \"Al2O3_Kspar\": 19.6,\n",
    "                            \"FeOt_Kspar\": 0.07,\n",
    "                            \"MnO_Kspar\": 0,\n",
    "                            \"MgO_Kspar\": 0.0,\n",
    "                            \"CaO_Kspar\": 0.75,\n",
    "                            \"Na2O_Kspar\": 4.81,\n",
    "                            \"K2O_Kspar\": 9.36,\n",
    "                            \"Cr2O3_Kspar\": 0.0}, index=[0])\n",
    "\n",
    "LiqT2=pd.DataFrame(data={\"Sample_ID_Liq\": 'testliq2',\n",
    "                         \"SiO2_Liq\": 61,\n",
    "                            \"TiO2_Liq\": 0.45,\n",
    "                            \"Al2O3_Liq\": 18.56,\n",
    "                            \"FeOt_Liq\": 3.17,\n",
    "                            \"MnO_Liq\": 0.27,\n",
    "                            \"MgO_Liq\": 0.23,\n",
    "                            \"CaO_Liq\": 1.64,\n",
    "                            \"Na2O_Liq\": 6.11,\n",
    "                            \"K2O_Liq\": 7.09,\n",
    "                            \"Cr2O3_Liq\": 0,\n",
    "                            \"P2O5_Liq\": 0.02,\n",
    "                            \"H2O_Liq\": 2,\n",
    "                            \"Fe3FeT_Liq\":0,\n",
    "}, index=[0])\n",
    "\n",
    "\n",
    "Liq_Several=pd.concat([LiqT, LiqT2])\n",
    "Plag_Several=pd.concat([PlagT, PlagT2])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "e9d8db07",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Considering N=2 Fspar & N=2 Liqs, which is a total of N=4 Liq-Fspar pairs, be patient if this is >>1 million!\n",
      "Applying filter to only average those that pass the An-Ab eq test of Putirka, 2008\n",
      "Done!!! I found a total of N=2 Fspar-Liq matches using the specified filter. N=4 Fspar out of the N=2 Fspar that you input matched to 1 or more liquids\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "1236.0082305446053"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_temp_matching(liq_comps=Liq_Several, plag_comps=Plag_Several,\n",
    " equationT='T_Put2008_eq24a',\n",
    "P=5, Ab_An_P2008=True)['All_PTs']['T_K_calc'][0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "2aff0b69-fd48-48a1-81ba-21f6535a7af7",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "10\n"
     ]
    },
    {
     "data": {
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       "\n",
       "    .dataframe thead th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th># of iterations</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta T (last 2 iters)</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Delta H (last 2 iters)</th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>SiO2_Plag</th>\n",
       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
       "      <th>K2O_Plag</th>\n",
       "      <th>Cr2O3_Plag</th>\n",
       "      <th>Si_Plag_cat_prop</th>\n",
       "      <th>Mg_Plag_cat_prop</th>\n",
       "      <th>Fet_Plag_cat_prop</th>\n",
       "      <th>Ca_Plag_cat_prop</th>\n",
       "      <th>Al_Plag_cat_prop</th>\n",
       "      <th>Na_Plag_cat_prop</th>\n",
       "      <th>K_Plag_cat_prop</th>\n",
       "      <th>Mn_Plag_cat_prop</th>\n",
       "      <th>Ti_Plag_cat_prop</th>\n",
       "      <th>Cr_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>Si_Plag_cat_frac</th>\n",
       "      <th>Mg_Plag_cat_frac</th>\n",
       "      <th>Fet_Plag_cat_frac</th>\n",
       "      <th>Ca_Plag_cat_frac</th>\n",
       "      <th>Al_Plag_cat_frac</th>\n",
       "      <th>Na_Plag_cat_frac</th>\n",
       "      <th>K_Plag_cat_frac</th>\n",
       "      <th>Mn_Plag_cat_frac</th>\n",
       "      <th>Ti_Plag_cat_frac</th>\n",
       "      <th>Cr_Plag_cat_frac</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>Si_Liq_cat_frac</th>\n",
       "      <th>Mg_Liq_cat_frac</th>\n",
       "      <th>Mn_Liq_cat_frac</th>\n",
       "      <th>Fet_Liq_cat_frac</th>\n",
       "      <th>Ca_Liq_cat_frac</th>\n",
       "      <th>Al_Liq_cat_frac</th>\n",
       "      <th>Na_Liq_cat_frac</th>\n",
       "      <th>K_Liq_cat_frac</th>\n",
       "      <th>Ti_Liq_cat_frac</th>\n",
       "      <th>P_Liq_cat_frac</th>\n",
       "      <th>Cr_Liq_cat_frac</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>Mg_Number_Liq_NoFe3</th>\n",
       "      <th>P</th>\n",
       "      <th>T</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10</td>\n",
       "      <td>1362.263707</td>\n",
       "      <td>-0.851053</td>\n",
       "      <td>3.820911</td>\n",
       "      <td>0.021159</td>\n",
       "      <td>High T: No</td>\n",
       "      <td>0.247358</td>\n",
       "      <td>0.361385</td>\n",
       "      <td>0.027374</td>\n",
       "      <td>0.678724</td>\n",
       "      <td>0.178748</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.58185</td>\n",
       "      <td>0.076535</td>\n",
       "      <td>0.000966</td>\n",
       "      <td>0.050568</td>\n",
       "      <td>0.110016</td>\n",
       "      <td>0.127738</td>\n",
       "      <td>0.046452</td>\n",
       "      <td>0.000728</td>\n",
       "      <td>0.004119</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>0.000496</td>\n",
       "      <td>0.494793</td>\n",
       "      <td>0.065084</td>\n",
       "      <td>0.000822</td>\n",
       "      <td>0.043002</td>\n",
       "      <td>0.093555</td>\n",
       "      <td>0.217252</td>\n",
       "      <td>0.079004</td>\n",
       "      <td>0.001238</td>\n",
       "      <td>0.003503</td>\n",
       "      <td>0.000904</td>\n",
       "      <td>0.000844</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>10</td>\n",
       "      <td>1363.11476</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   # of iterations     T_K_calc  Delta T (last 2 iters)  H2O_calc  \\\n",
       "0               10  1362.263707               -0.851053  3.820911   \n",
       "\n",
       "   Delta H (last 2 iters) Pass An-Ab Eq Test Put2008?  Delta_An  Delta_Ab  \\\n",
       "0                0.021159                  High T: No  0.247358  0.361385   \n",
       "\n",
       "   Delta_Or  Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An  SiO2_Plag  \\\n",
       "0  0.027374     0.678724     0.178748     0.001127       0.65105       57.3   \n",
       "\n",
       "   TiO2_Plag  Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  Na2O_Plag  \\\n",
       "0       0.09        26.6       0.43         0      0.03      8.83       6.11   \n",
       "\n",
       "   K2O_Plag  Cr2O3_Plag  Si_Plag_cat_prop  Mg_Plag_cat_prop  \\\n",
       "0      0.49         0.0           0.95366          0.000744   \n",
       "\n",
       "   Fet_Plag_cat_prop  Ca_Plag_cat_prop  Al_Plag_cat_prop  Na_Plag_cat_prop  \\\n",
       "0           0.005985          0.157461          0.521768          0.197164   \n",
       "\n",
       "   K_Plag_cat_prop  Mn_Plag_cat_prop  Ti_Plag_cat_prop  Cr_Plag_cat_prop  \\\n",
       "0         0.010404               0.0          0.001127               0.0   \n",
       "\n",
       "        sum  Si_Plag_cat_frac  Mg_Plag_cat_frac  Fet_Plag_cat_frac  \\\n",
       "0  1.848313          0.515962          0.000403           0.003238   \n",
       "\n",
       "   Ca_Plag_cat_frac  Al_Plag_cat_frac  Na_Plag_cat_frac  K_Plag_cat_frac  \\\n",
       "0          0.085192          0.282294          0.106672         0.005629   \n",
       "\n",
       "   Mn_Plag_cat_frac  Ti_Plag_cat_frac  Cr_Plag_cat_frac   An_Plag   Ab_Plag  \\\n",
       "0               0.0           0.00061               0.0  0.431366  0.540133   \n",
       "\n",
       "    Or_Plag  SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  \\\n",
       "0  0.028501        51      0.48         19       5.3      0.1      4.5   \n",
       "\n",
       "   CaO_Liq  Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0        9       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0            0.58185          0.076535          0.000966           0.050568   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110016            0.127738           0.046452          0.000728   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  Si_Liq_cat_frac  \\\n",
       "0           0.004119           0.000531            0.000496         0.494793   \n",
       "\n",
       "   Mg_Liq_cat_frac  Mn_Liq_cat_frac  Fet_Liq_cat_frac  Ca_Liq_cat_frac  \\\n",
       "0         0.065084         0.000822          0.043002         0.093555   \n",
       "\n",
       "   Al_Liq_cat_frac  Na_Liq_cat_frac  K_Liq_cat_frac  Ti_Liq_cat_frac  \\\n",
       "0         0.217252         0.079004        0.001238         0.003503   \n",
       "\n",
       "   P_Liq_cat_frac  Cr_Liq_cat_frac  Mg_Number_Liq_Fe3  Mg_Number_Liq_NoFe3  \\\n",
       "0        0.000904         0.000844           0.602144             0.602144   \n",
       "\n",
       "    P           T  \n",
       "0  10  1363.11476  "
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Temp_H2O=pt.calculate_fspar_liq_temp_hygr(plag_comps=PlagT, liq_comps=LiqT, equationT=\"T_Put2008_eq23\",\n",
    "                                       equationH=\"H_Waters2015\", iterations=10, P=10)\n",
    "Temp_H2O['T_H_calc']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "3f1a3c0a-2330-4c00-8a46-c932dbadb3c3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "10\n"
     ]
    },
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th># of iterations</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta T (last 2 iters)</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Delta H (last 2 iters)</th>\n",
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       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
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       "      <th>Cr2O3_Plag</th>\n",
       "      <th>Si_Plag_cat_prop</th>\n",
       "      <th>Mg_Plag_cat_prop</th>\n",
       "      <th>Fet_Plag_cat_prop</th>\n",
       "      <th>Ca_Plag_cat_prop</th>\n",
       "      <th>Al_Plag_cat_prop</th>\n",
       "      <th>Na_Plag_cat_prop</th>\n",
       "      <th>K_Plag_cat_prop</th>\n",
       "      <th>Mn_Plag_cat_prop</th>\n",
       "      <th>Ti_Plag_cat_prop</th>\n",
       "      <th>Cr_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>Si_Plag_cat_frac</th>\n",
       "      <th>Mg_Plag_cat_frac</th>\n",
       "      <th>Fet_Plag_cat_frac</th>\n",
       "      <th>Ca_Plag_cat_frac</th>\n",
       "      <th>Al_Plag_cat_frac</th>\n",
       "      <th>Na_Plag_cat_frac</th>\n",
       "      <th>K_Plag_cat_frac</th>\n",
       "      <th>Mn_Plag_cat_frac</th>\n",
       "      <th>Ti_Plag_cat_frac</th>\n",
       "      <th>Cr_Plag_cat_frac</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>Si_Liq_cat_frac</th>\n",
       "      <th>Mg_Liq_cat_frac</th>\n",
       "      <th>Mn_Liq_cat_frac</th>\n",
       "      <th>Fet_Liq_cat_frac</th>\n",
       "      <th>Ca_Liq_cat_frac</th>\n",
       "      <th>Al_Liq_cat_frac</th>\n",
       "      <th>Na_Liq_cat_frac</th>\n",
       "      <th>K_Liq_cat_frac</th>\n",
       "      <th>Ti_Liq_cat_frac</th>\n",
       "      <th>P_Liq_cat_frac</th>\n",
       "      <th>Cr_Liq_cat_frac</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>Mg_Number_Liq_NoFe3</th>\n",
       "      <th>P</th>\n",
       "      <th>T</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10</td>\n",
       "      <td>1391.82907</td>\n",
       "      <td>-0.15753</td>\n",
       "      <td>3.380639</td>\n",
       "      <td>0.004505</td>\n",
       "      <td>High T: No</td>\n",
       "      <td>0.278812</td>\n",
       "      <td>0.373775</td>\n",
       "      <td>0.027185</td>\n",
       "      <td>0.710178</td>\n",
       "      <td>0.166358</td>\n",
       "      <td>0.001316</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.58185</td>\n",
       "      <td>0.076535</td>\n",
       "      <td>0.000966</td>\n",
       "      <td>0.050568</td>\n",
       "      <td>0.110016</td>\n",
       "      <td>0.127738</td>\n",
       "      <td>0.046452</td>\n",
       "      <td>0.000728</td>\n",
       "      <td>0.004119</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>0.000496</td>\n",
       "      <td>0.494793</td>\n",
       "      <td>0.065084</td>\n",
       "      <td>0.000822</td>\n",
       "      <td>0.043002</td>\n",
       "      <td>0.093555</td>\n",
       "      <td>0.217252</td>\n",
       "      <td>0.079004</td>\n",
       "      <td>0.001238</td>\n",
       "      <td>0.003503</td>\n",
       "      <td>0.000904</td>\n",
       "      <td>0.000844</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>10</td>\n",
       "      <td>1391.9866</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   # of iterations    T_K_calc  Delta T (last 2 iters)  H2O_calc  \\\n",
       "0               10  1391.82907                -0.15753  3.380639   \n",
       "\n",
       "   Delta H (last 2 iters) Pass An-Ab Eq Test Put2008?  Delta_An  Delta_Ab  \\\n",
       "0                0.004505                  High T: No  0.278812  0.373775   \n",
       "\n",
       "   Delta_Or  Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An  SiO2_Plag  \\\n",
       "0  0.027185     0.710178     0.166358     0.001316       0.65105       57.3   \n",
       "\n",
       "   TiO2_Plag  Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  Na2O_Plag  \\\n",
       "0       0.09        26.6       0.43         0      0.03      8.83       6.11   \n",
       "\n",
       "   K2O_Plag  Cr2O3_Plag  Si_Plag_cat_prop  Mg_Plag_cat_prop  \\\n",
       "0      0.49         0.0           0.95366          0.000744   \n",
       "\n",
       "   Fet_Plag_cat_prop  Ca_Plag_cat_prop  Al_Plag_cat_prop  Na_Plag_cat_prop  \\\n",
       "0           0.005985          0.157461          0.521768          0.197164   \n",
       "\n",
       "   K_Plag_cat_prop  Mn_Plag_cat_prop  Ti_Plag_cat_prop  Cr_Plag_cat_prop  \\\n",
       "0         0.010404               0.0          0.001127               0.0   \n",
       "\n",
       "        sum  Si_Plag_cat_frac  Mg_Plag_cat_frac  Fet_Plag_cat_frac  \\\n",
       "0  1.848313          0.515962          0.000403           0.003238   \n",
       "\n",
       "   Ca_Plag_cat_frac  Al_Plag_cat_frac  Na_Plag_cat_frac  K_Plag_cat_frac  \\\n",
       "0          0.085192          0.282294          0.106672         0.005629   \n",
       "\n",
       "   Mn_Plag_cat_frac  Ti_Plag_cat_frac  Cr_Plag_cat_frac   An_Plag   Ab_Plag  \\\n",
       "0               0.0           0.00061               0.0  0.431366  0.540133   \n",
       "\n",
       "    Or_Plag  SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  \\\n",
       "0  0.028501        51      0.48         19       5.3      0.1      4.5   \n",
       "\n",
       "   CaO_Liq  Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0        9       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0            0.58185          0.076535          0.000966           0.050568   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110016            0.127738           0.046452          0.000728   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  Si_Liq_cat_frac  \\\n",
       "0           0.004119           0.000531            0.000496         0.494793   \n",
       "\n",
       "   Mg_Liq_cat_frac  Mn_Liq_cat_frac  Fet_Liq_cat_frac  Ca_Liq_cat_frac  \\\n",
       "0         0.065084         0.000822          0.043002         0.093555   \n",
       "\n",
       "   Al_Liq_cat_frac  Na_Liq_cat_frac  K_Liq_cat_frac  Ti_Liq_cat_frac  \\\n",
       "0         0.217252         0.079004        0.001238         0.003503   \n",
       "\n",
       "   P_Liq_cat_frac  Cr_Liq_cat_frac  Mg_Number_Liq_Fe3  Mg_Number_Liq_NoFe3  \\\n",
       "0        0.000904         0.000844           0.602144             0.602144   \n",
       "\n",
       "    P          T  \n",
       "0  10  1391.9866  "
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Temp_H2O=pt.calculate_fspar_liq_temp_hygr(plag_comps=PlagT, liq_comps=LiqT, equationT=\"T_Put2008_eq24a\",\n",
    "                                       equationH=\"H_Waters2015\", iterations=10, P=10)\n",
    "Temp_H2O['T_H_calc']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "28ea4ad0-9206-4831-a84e-353a0baca763",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "10\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th># of iterations</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta T (last 2 iters)</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Delta H (last 2 iters)</th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>SiO2_Plag</th>\n",
       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
       "      <th>K2O_Plag</th>\n",
       "      <th>Cr2O3_Plag</th>\n",
       "      <th>Si_Plag_cat_prop</th>\n",
       "      <th>Mg_Plag_cat_prop</th>\n",
       "      <th>Fet_Plag_cat_prop</th>\n",
       "      <th>Ca_Plag_cat_prop</th>\n",
       "      <th>Al_Plag_cat_prop</th>\n",
       "      <th>Na_Plag_cat_prop</th>\n",
       "      <th>K_Plag_cat_prop</th>\n",
       "      <th>Mn_Plag_cat_prop</th>\n",
       "      <th>Ti_Plag_cat_prop</th>\n",
       "      <th>Cr_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>Si_Plag_cat_frac</th>\n",
       "      <th>Mg_Plag_cat_frac</th>\n",
       "      <th>Fet_Plag_cat_frac</th>\n",
       "      <th>Ca_Plag_cat_frac</th>\n",
       "      <th>Al_Plag_cat_frac</th>\n",
       "      <th>Na_Plag_cat_frac</th>\n",
       "      <th>K_Plag_cat_frac</th>\n",
       "      <th>Mn_Plag_cat_frac</th>\n",
       "      <th>Ti_Plag_cat_frac</th>\n",
       "      <th>Cr_Plag_cat_frac</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>Si_Liq_cat_frac</th>\n",
       "      <th>Mg_Liq_cat_frac</th>\n",
       "      <th>Mn_Liq_cat_frac</th>\n",
       "      <th>Fet_Liq_cat_frac</th>\n",
       "      <th>Ca_Liq_cat_frac</th>\n",
       "      <th>Al_Liq_cat_frac</th>\n",
       "      <th>Na_Liq_cat_frac</th>\n",
       "      <th>K_Liq_cat_frac</th>\n",
       "      <th>Ti_Liq_cat_frac</th>\n",
       "      <th>P_Liq_cat_frac</th>\n",
       "      <th>Cr_Liq_cat_frac</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>Mg_Number_Liq_NoFe3</th>\n",
       "      <th>P</th>\n",
       "      <th>T</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10</td>\n",
       "      <td>1217.044852</td>\n",
       "      <td>-0.00005</td>\n",
       "      <td>9.09812</td>\n",
       "      <td>0.000002</td>\n",
       "      <td>Low T: Yes</td>\n",
       "      <td>0.090851</td>\n",
       "      <td>0.269262</td>\n",
       "      <td>0.028042</td>\n",
       "      <td>0.522217</td>\n",
       "      <td>0.27087</td>\n",
       "      <td>0.00046</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.58185</td>\n",
       "      <td>0.076535</td>\n",
       "      <td>0.000966</td>\n",
       "      <td>0.050568</td>\n",
       "      <td>0.110016</td>\n",
       "      <td>0.127738</td>\n",
       "      <td>0.046452</td>\n",
       "      <td>0.000728</td>\n",
       "      <td>0.004119</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>0.000496</td>\n",
       "      <td>0.494793</td>\n",
       "      <td>0.065084</td>\n",
       "      <td>0.000822</td>\n",
       "      <td>0.043002</td>\n",
       "      <td>0.093555</td>\n",
       "      <td>0.217252</td>\n",
       "      <td>0.079004</td>\n",
       "      <td>0.001238</td>\n",
       "      <td>0.003503</td>\n",
       "      <td>0.000904</td>\n",
       "      <td>0.000844</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>10</td>\n",
       "      <td>1217.044901</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   # of iterations     T_K_calc  Delta T (last 2 iters)  H2O_calc  \\\n",
       "0               10  1217.044852                -0.00005   9.09812   \n",
       "\n",
       "   Delta H (last 2 iters) Pass An-Ab Eq Test Put2008?  Delta_An  Delta_Ab  \\\n",
       "0                0.000002                  Low T: Yes  0.090851  0.269262   \n",
       "\n",
       "   Delta_Or  Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An  SiO2_Plag  \\\n",
       "0  0.028042     0.522217      0.27087      0.00046       0.65105       57.3   \n",
       "\n",
       "   TiO2_Plag  Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  Na2O_Plag  \\\n",
       "0       0.09        26.6       0.43         0      0.03      8.83       6.11   \n",
       "\n",
       "   K2O_Plag  Cr2O3_Plag  Si_Plag_cat_prop  Mg_Plag_cat_prop  \\\n",
       "0      0.49         0.0           0.95366          0.000744   \n",
       "\n",
       "   Fet_Plag_cat_prop  Ca_Plag_cat_prop  Al_Plag_cat_prop  Na_Plag_cat_prop  \\\n",
       "0           0.005985          0.157461          0.521768          0.197164   \n",
       "\n",
       "   K_Plag_cat_prop  Mn_Plag_cat_prop  Ti_Plag_cat_prop  Cr_Plag_cat_prop  \\\n",
       "0         0.010404               0.0          0.001127               0.0   \n",
       "\n",
       "        sum  Si_Plag_cat_frac  Mg_Plag_cat_frac  Fet_Plag_cat_frac  \\\n",
       "0  1.848313          0.515962          0.000403           0.003238   \n",
       "\n",
       "   Ca_Plag_cat_frac  Al_Plag_cat_frac  Na_Plag_cat_frac  K_Plag_cat_frac  \\\n",
       "0          0.085192          0.282294          0.106672         0.005629   \n",
       "\n",
       "   Mn_Plag_cat_frac  Ti_Plag_cat_frac  Cr_Plag_cat_frac   An_Plag   Ab_Plag  \\\n",
       "0               0.0           0.00061               0.0  0.431366  0.540133   \n",
       "\n",
       "    Or_Plag  SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  \\\n",
       "0  0.028501        51      0.48         19       5.3      0.1      4.5   \n",
       "\n",
       "   CaO_Liq  Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0        9       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0            0.58185          0.076535          0.000966           0.050568   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110016            0.127738           0.046452          0.000728   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  Si_Liq_cat_frac  \\\n",
       "0           0.004119           0.000531            0.000496         0.494793   \n",
       "\n",
       "   Mg_Liq_cat_frac  Mn_Liq_cat_frac  Fet_Liq_cat_frac  Ca_Liq_cat_frac  \\\n",
       "0         0.065084         0.000822          0.043002         0.093555   \n",
       "\n",
       "   Al_Liq_cat_frac  Na_Liq_cat_frac  K_Liq_cat_frac  Ti_Liq_cat_frac  \\\n",
       "0         0.217252         0.079004        0.001238         0.003503   \n",
       "\n",
       "   P_Liq_cat_frac  Cr_Liq_cat_frac  Mg_Number_Liq_Fe3  Mg_Number_Liq_NoFe3  \\\n",
       "0        0.000904         0.000844           0.602144             0.602144   \n",
       "\n",
       "    P            T  \n",
       "0  10  1217.044901  "
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Temp_H2O=pt.calculate_fspar_liq_temp_hygr(plag_comps=PlagT, liq_comps=LiqT, equationT=\"T_Put2008_eq24a\",\n",
    "                                       equationH=\"H_Put2005_eqH\", iterations=10, P=10)\n",
    "Temp_H2O['T_H_calc']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "61ddede5-7328-412e-8b27-18408f00cc8b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    1295.359719\n",
       "dtype: float64"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "T_PL_eq23_5kbar=pt.calculate_fspar_liq_temp(plag_comps=PlagT, liq_comps=LiqT, equationT=\"T_Put2008_eq23\", P=5)\n",
    "T_PL_eq23_5kbar.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "2d312b1d-b32c-4dc9-a328-a11699b4e217",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    1236.008231\n",
       "dtype: float64"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "T_PL_eq23_5kbar=pt.calculate_fspar_liq_temp(plag_comps=PlagT, liq_comps=LiqT2, equationT=\"T_Put2008_eq24a\", P=5)\n",
    "T_PL_eq23_5kbar.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "e27e6dfb-bd68-4cc6-a7fa-127e98dd4e7a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    1483.297388\n",
       "dtype: float64"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "T_PL_eq23_5kbar=pt.calculate_fspar_liq_temp(plag_comps=PlagT, liq_comps=LiqT, equationT=\"T_Put2008_eq24a\", P=5, H2O_Liq=0)\n",
    "T_PL_eq23_5kbar.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "e4f96b2a-2617-4a1f-9642-940668371611",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "1207.9736462073308"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_temp(kspar_comps=KsparT, liq_comps=LiqT2, \n",
    "        equationT=\"T_Put2008_eq24b\", P=5, H2O_Liq=0)[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "7e029a7a-d705-411b-aed7-d850619ecf07",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "1207.9736462073308"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_temp(kspar_comps=KsparT, liq_comps=LiqT2, \n",
    "        equationT=\"T_Put2008_eq24b\", P=5)[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "06d8e92a-b2d6-4782-89a7-b4791172836f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0   -7.199104\n",
       "dtype: float64"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_press(plag_comps=PlagT, liq_comps=LiqT, \n",
    "        equationP=\"P_Put2008_eq25\", T=1000)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "d5d0b35f-ef0d-418b-bd69-0ddcc95f4284",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta_P_kbar_Iter</th>\n",
       "      <th>Delta_T_K_Iter</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>7.005588</td>\n",
       "      <td>1319.769669</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   P_kbar_calc     T_K_calc  Delta_P_kbar_Iter  Delta_T_K_Iter\n",
       "0     7.005588  1319.769669                0.0             0.0"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_press_temp(plag_comps=PlagT, liq_comps=LiqT, \n",
    "        equationP=\"P_Put2008_eq25\", equationT=\"T_Put2008_eq24a\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "eabb3382-31e6-4aad-a847-1ac93650ffe2",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>SiO2_Plag</th>\n",
       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
       "      <th>K2O_Plag</th>\n",
       "      <th>Cr2O3_Plag</th>\n",
       "      <th>SiO2_Plag_cat_prop</th>\n",
       "      <th>MgO_Plag_cat_prop</th>\n",
       "      <th>FeOt_Plag_cat_prop</th>\n",
       "      <th>CaO_Plag_cat_prop</th>\n",
       "      <th>Al2O3_Plag_cat_prop</th>\n",
       "      <th>Na2O_Plag_cat_prop</th>\n",
       "      <th>K2O_Plag_cat_prop</th>\n",
       "      <th>MnO_Plag_cat_prop</th>\n",
       "      <th>TiO2_Plag_cat_prop</th>\n",
       "      <th>Cr2O3_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>SiO2_Plag_cat_frac</th>\n",
       "      <th>MgO_Plag_cat_frac</th>\n",
       "      <th>FeOt_Plag_cat_frac</th>\n",
       "      <th>CaO_Plag_cat_frac</th>\n",
       "      <th>Al2O3_Plag_cat_frac</th>\n",
       "      <th>Na2O_Plag_cat_frac</th>\n",
       "      <th>K2O_Plag_cat_frac</th>\n",
       "      <th>MnO_Plag_cat_frac</th>\n",
       "      <th>TiO2_Plag_cat_frac</th>\n",
       "      <th>Cr2O3_Plag_cat_frac</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac_v2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Low T: Yes</td>\n",
       "      <td>5.148449</td>\n",
       "      <td>0.333778</td>\n",
       "      <td>0.384882</td>\n",
       "      <td>0.027837</td>\n",
       "      <td>0.765144</td>\n",
       "      <td>0.155251</td>\n",
       "      <td>0.000665</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.583438</td>\n",
       "      <td>0.076744</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.050706</td>\n",
       "      <td>0.110316</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.046579</td>\n",
       "      <td>0.00073</td>\n",
       "      <td>0.00413</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.127357</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  Pass An-Ab Eq Test Put2008?  H2O_calc  Delta_An  Delta_Ab  Delta_Or  \\\n",
       "0                  Low T: Yes  5.148449  0.333778  0.384882  0.027837   \n",
       "\n",
       "   Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An   An_Plag   Ab_Plag  \\\n",
       "0     0.765144     0.155251     0.000665       0.65105  0.431366  0.540133   \n",
       "\n",
       "   SiO2_Plag  TiO2_Plag  Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  \\\n",
       "0       57.3       0.09        26.6       0.43         0      0.03      8.83   \n",
       "\n",
       "   Na2O_Plag  K2O_Plag  Cr2O3_Plag  SiO2_Plag_cat_prop  MgO_Plag_cat_prop  \\\n",
       "0       6.11      0.49         0.0             0.95366           0.000744   \n",
       "\n",
       "   FeOt_Plag_cat_prop  CaO_Plag_cat_prop  Al2O3_Plag_cat_prop  \\\n",
       "0            0.005985           0.157461             0.521768   \n",
       "\n",
       "   Na2O_Plag_cat_prop  K2O_Plag_cat_prop  MnO_Plag_cat_prop  \\\n",
       "0            0.197164           0.010404                0.0   \n",
       "\n",
       "   TiO2_Plag_cat_prop  Cr2O3_Plag_cat_prop       sum  SiO2_Plag_cat_frac  \\\n",
       "0            0.001127                  0.0  1.848313            0.515962   \n",
       "\n",
       "   MgO_Plag_cat_frac  FeOt_Plag_cat_frac  CaO_Plag_cat_frac  \\\n",
       "0           0.000403            0.003238           0.085192   \n",
       "\n",
       "   Al2O3_Plag_cat_frac  Na2O_Plag_cat_frac  K2O_Plag_cat_frac  \\\n",
       "0             0.282294            0.106672           0.005629   \n",
       "\n",
       "   MnO_Plag_cat_frac  TiO2_Plag_cat_frac  Cr2O3_Plag_cat_frac   Or_Plag  \\\n",
       "0                0.0             0.00061                  0.0  0.028501   \n",
       "\n",
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0        51      0.48         19       5.3      0.1      4.5        9   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0           0.583438          0.076744               0.0           0.050706   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110316                 0.0           0.046579           0.00073   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  \\\n",
       "0            0.00413                0.0                 0.0   \n",
       "\n",
       "   Al2O3_Liq_mol_frac_v2  \n",
       "0               0.127357  "
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, plag_comps=PlagT, equationH=\"H_Waters2015\", T=1000+273.15, P=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "7e8cd3d9-cfce-4e87-9350-fb4b9d75c39b",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>An</th>\n",
       "      <th>Ab</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Low T: Yes</td>\n",
       "      <td>5.289477</td>\n",
       "      <td>0.265144</td>\n",
       "      <td>0.244749</td>\n",
       "      <td>0.000665</td>\n",
       "      <td>0.765144</td>\n",
       "      <td>0.155251</td>\n",
       "      <td>0.000665</td>\n",
       "      <td>0.415958</td>\n",
       "      <td>0.5</td>\n",
       "      <td>0.4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  Pass An-Ab Eq Test Put2008?  H2O_calc  Delta_An  Delta_Ab  Delta_Or  \\\n",
       "0                  Low T: Yes  5.289477  0.265144  0.244749  0.000665   \n",
       "\n",
       "   Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An   An   Ab  \n",
       "0     0.765144     0.155251     0.000665      0.415958  0.5  0.4  "
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, XAn=0.5, XAb=0.4, equationH=\"H_Waters2015\", T=1000+273.15, P=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "a9b9f846-65d5-4be7-9a65-175403610b59",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "\n",
       "    .dataframe thead th {\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>SiO2_Plag</th>\n",
       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
       "      <th>K2O_Plag</th>\n",
       "      <th>Cr2O3_Plag</th>\n",
       "      <th>SiO2_Plag_cat_prop</th>\n",
       "      <th>MgO_Plag_cat_prop</th>\n",
       "      <th>FeOt_Plag_cat_prop</th>\n",
       "      <th>CaO_Plag_cat_prop</th>\n",
       "      <th>Al2O3_Plag_cat_prop</th>\n",
       "      <th>Na2O_Plag_cat_prop</th>\n",
       "      <th>K2O_Plag_cat_prop</th>\n",
       "      <th>MnO_Plag_cat_prop</th>\n",
       "      <th>TiO2_Plag_cat_prop</th>\n",
       "      <th>Cr2O3_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>SiO2_Plag_cat_frac</th>\n",
       "      <th>MgO_Plag_cat_frac</th>\n",
       "      <th>FeOt_Plag_cat_frac</th>\n",
       "      <th>CaO_Plag_cat_frac</th>\n",
       "      <th>Al2O3_Plag_cat_frac</th>\n",
       "      <th>Na2O_Plag_cat_frac</th>\n",
       "      <th>K2O_Plag_cat_frac</th>\n",
       "      <th>MnO_Plag_cat_frac</th>\n",
       "      <th>TiO2_Plag_cat_frac</th>\n",
       "      <th>Cr2O3_Plag_cat_frac</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>SiO2_Liq_cat_frac</th>\n",
       "      <th>MgO_Liq_cat_frac</th>\n",
       "      <th>MnO_Liq_cat_frac</th>\n",
       "      <th>FeOt_Liq_cat_frac</th>\n",
       "      <th>CaO_Liq_cat_frac</th>\n",
       "      <th>Al2O3_Liq_cat_frac</th>\n",
       "      <th>Na2O_Liq_cat_frac</th>\n",
       "      <th>K2O_Liq_cat_frac</th>\n",
       "      <th>TiO2_Liq_cat_frac</th>\n",
       "      <th>P2O5_Liq_cat_frac</th>\n",
       "      <th>Cr2O3_Liq_cat_frac</th>\n",
       "      <th>FeO_Liq_cat_frac</th>\n",
       "      <th>Mg_Number_Liq_NoFe3</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>P</th>\n",
       "      <th>T</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>9.646943</td>\n",
       "      <td>Low T: Yes</td>\n",
       "      <td>0.333778</td>\n",
       "      <td>0.384882</td>\n",
       "      <td>0.027837</td>\n",
       "      <td>0.765144</td>\n",
       "      <td>0.155251</td>\n",
       "      <td>0.000665</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.58185</td>\n",
       "      <td>0.076535</td>\n",
       "      <td>0.000966</td>\n",
       "      <td>0.050568</td>\n",
       "      <td>0.110016</td>\n",
       "      <td>0.127738</td>\n",
       "      <td>0.046452</td>\n",
       "      <td>0.000728</td>\n",
       "      <td>0.004119</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>0.000496</td>\n",
       "      <td>0.494793</td>\n",
       "      <td>0.065084</td>\n",
       "      <td>0.000822</td>\n",
       "      <td>0.043002</td>\n",
       "      <td>0.093555</td>\n",
       "      <td>0.217252</td>\n",
       "      <td>0.079004</td>\n",
       "      <td>0.001238</td>\n",
       "      <td>0.003503</td>\n",
       "      <td>0.000904</td>\n",
       "      <td>0.000844</td>\n",
       "      <td>0.038702</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>0.627093</td>\n",
       "      <td>1</td>\n",
       "      <td>1273.15</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc Pass An-Ab Eq Test Put2008?  Delta_An  Delta_Ab  Delta_Or  \\\n",
       "0  9.646943                  Low T: Yes  0.333778  0.384882  0.027837   \n",
       "\n",
       "   Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An  SiO2_Plag  TiO2_Plag  \\\n",
       "0     0.765144     0.155251     0.000665       0.65105       57.3       0.09   \n",
       "\n",
       "   Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  Na2O_Plag  K2O_Plag  \\\n",
       "0        26.6       0.43         0      0.03      8.83       6.11      0.49   \n",
       "\n",
       "   Cr2O3_Plag  SiO2_Plag_cat_prop  MgO_Plag_cat_prop  FeOt_Plag_cat_prop  \\\n",
       "0         0.0             0.95366           0.000744            0.005985   \n",
       "\n",
       "   CaO_Plag_cat_prop  Al2O3_Plag_cat_prop  Na2O_Plag_cat_prop  \\\n",
       "0           0.157461             0.521768            0.197164   \n",
       "\n",
       "   K2O_Plag_cat_prop  MnO_Plag_cat_prop  TiO2_Plag_cat_prop  \\\n",
       "0           0.010404                0.0            0.001127   \n",
       "\n",
       "   Cr2O3_Plag_cat_prop       sum  SiO2_Plag_cat_frac  MgO_Plag_cat_frac  \\\n",
       "0                  0.0  1.848313            0.515962           0.000403   \n",
       "\n",
       "   FeOt_Plag_cat_frac  CaO_Plag_cat_frac  Al2O3_Plag_cat_frac  \\\n",
       "0            0.003238           0.085192             0.282294   \n",
       "\n",
       "   Na2O_Plag_cat_frac  K2O_Plag_cat_frac  MnO_Plag_cat_frac  \\\n",
       "0            0.106672           0.005629                0.0   \n",
       "\n",
       "   TiO2_Plag_cat_frac  Cr2O3_Plag_cat_frac   An_Plag   Ab_Plag   Or_Plag  \\\n",
       "0             0.00061                  0.0  0.431366  0.540133  0.028501   \n",
       "\n",
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0        51      0.48         19       5.3      0.1      4.5        9   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0            0.58185          0.076535          0.000966           0.050568   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110016            0.127738           0.046452          0.000728   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  \\\n",
       "0           0.004119           0.000531            0.000496   \n",
       "\n",
       "   SiO2_Liq_cat_frac  MgO_Liq_cat_frac  MnO_Liq_cat_frac  FeOt_Liq_cat_frac  \\\n",
       "0           0.494793          0.065084          0.000822           0.043002   \n",
       "\n",
       "   CaO_Liq_cat_frac  Al2O3_Liq_cat_frac  Na2O_Liq_cat_frac  K2O_Liq_cat_frac  \\\n",
       "0          0.093555            0.217252           0.079004          0.001238   \n",
       "\n",
       "   TiO2_Liq_cat_frac  P2O5_Liq_cat_frac  Cr2O3_Liq_cat_frac  FeO_Liq_cat_frac  \\\n",
       "0           0.003503           0.000904            0.000844          0.038702   \n",
       "\n",
       "   Mg_Number_Liq_NoFe3  Mg_Number_Liq_Fe3  P        T  \n",
       "0             0.602144           0.627093  1  1273.15  "
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, plag_comps=PlagT, equationH=\"H_Put2005_eqH\", T=1000+273.15, P=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "586d74c5-94c7-4eb3-a883-784706c82041",
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Pass An-Ab Eq Test Put2008?</th>\n",
       "      <th>Delta_An</th>\n",
       "      <th>Delta_Ab</th>\n",
       "      <th>Delta_Or</th>\n",
       "      <th>Pred_An_EqE</th>\n",
       "      <th>Pred_Ab_EqF</th>\n",
       "      <th>Pred_Or_EqG</th>\n",
       "      <th>Obs_Kd_Ab_An</th>\n",
       "      <th>SiO2_Plag</th>\n",
       "      <th>TiO2_Plag</th>\n",
       "      <th>Al2O3_Plag</th>\n",
       "      <th>FeOt_Plag</th>\n",
       "      <th>MnO_Plag</th>\n",
       "      <th>MgO_Plag</th>\n",
       "      <th>CaO_Plag</th>\n",
       "      <th>Na2O_Plag</th>\n",
       "      <th>K2O_Plag</th>\n",
       "      <th>Cr2O3_Plag</th>\n",
       "      <th>SiO2_Plag_cat_prop</th>\n",
       "      <th>MgO_Plag_cat_prop</th>\n",
       "      <th>FeOt_Plag_cat_prop</th>\n",
       "      <th>CaO_Plag_cat_prop</th>\n",
       "      <th>Al2O3_Plag_cat_prop</th>\n",
       "      <th>Na2O_Plag_cat_prop</th>\n",
       "      <th>K2O_Plag_cat_prop</th>\n",
       "      <th>MnO_Plag_cat_prop</th>\n",
       "      <th>TiO2_Plag_cat_prop</th>\n",
       "      <th>Cr2O3_Plag_cat_prop</th>\n",
       "      <th>sum</th>\n",
       "      <th>SiO2_Plag_cat_frac</th>\n",
       "      <th>MgO_Plag_cat_frac</th>\n",
       "      <th>FeOt_Plag_cat_frac</th>\n",
       "      <th>CaO_Plag_cat_frac</th>\n",
       "      <th>Al2O3_Plag_cat_frac</th>\n",
       "      <th>Na2O_Plag_cat_frac</th>\n",
       "      <th>K2O_Plag_cat_frac</th>\n",
       "      <th>MnO_Plag_cat_frac</th>\n",
       "      <th>TiO2_Plag_cat_frac</th>\n",
       "      <th>Cr2O3_Plag_cat_frac</th>\n",
       "      <th>An_Plag</th>\n",
       "      <th>Ab_Plag</th>\n",
       "      <th>Or_Plag</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3FeT_Liq</th>\n",
       "      <th>SiO2_Liq_mol_frac</th>\n",
       "      <th>MgO_Liq_mol_frac</th>\n",
       "      <th>MnO_Liq_mol_frac</th>\n",
       "      <th>FeOt_Liq_mol_frac</th>\n",
       "      <th>CaO_Liq_mol_frac</th>\n",
       "      <th>Al2O3_Liq_mol_frac</th>\n",
       "      <th>Na2O_Liq_mol_frac</th>\n",
       "      <th>K2O_Liq_mol_frac</th>\n",
       "      <th>TiO2_Liq_mol_frac</th>\n",
       "      <th>P2O5_Liq_mol_frac</th>\n",
       "      <th>Cr2O3_Liq_mol_frac</th>\n",
       "      <th>SiO2_Liq_cat_frac</th>\n",
       "      <th>MgO_Liq_cat_frac</th>\n",
       "      <th>MnO_Liq_cat_frac</th>\n",
       "      <th>FeOt_Liq_cat_frac</th>\n",
       "      <th>CaO_Liq_cat_frac</th>\n",
       "      <th>Al2O3_Liq_cat_frac</th>\n",
       "      <th>Na2O_Liq_cat_frac</th>\n",
       "      <th>K2O_Liq_cat_frac</th>\n",
       "      <th>TiO2_Liq_cat_frac</th>\n",
       "      <th>P2O5_Liq_cat_frac</th>\n",
       "      <th>Cr2O3_Liq_cat_frac</th>\n",
       "      <th>FeO_Liq_cat_frac</th>\n",
       "      <th>Mg_Number_Liq_NoFe3</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>P</th>\n",
       "      <th>T</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>9.646943</td>\n",
       "      <td>Low T: Yes</td>\n",
       "      <td>0.333778</td>\n",
       "      <td>0.384882</td>\n",
       "      <td>0.027837</td>\n",
       "      <td>0.765144</td>\n",
       "      <td>0.155251</td>\n",
       "      <td>0.000665</td>\n",
       "      <td>0.65105</td>\n",
       "      <td>57.3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>26.6</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>8.83</td>\n",
       "      <td>6.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.95366</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.157461</td>\n",
       "      <td>0.521768</td>\n",
       "      <td>0.197164</td>\n",
       "      <td>0.010404</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001127</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.848313</td>\n",
       "      <td>0.515962</td>\n",
       "      <td>0.000403</td>\n",
       "      <td>0.003238</td>\n",
       "      <td>0.085192</td>\n",
       "      <td>0.282294</td>\n",
       "      <td>0.106672</td>\n",
       "      <td>0.005629</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00061</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.431366</td>\n",
       "      <td>0.540133</td>\n",
       "      <td>0.028501</td>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.58185</td>\n",
       "      <td>0.076535</td>\n",
       "      <td>0.000966</td>\n",
       "      <td>0.050568</td>\n",
       "      <td>0.110016</td>\n",
       "      <td>0.127738</td>\n",
       "      <td>0.046452</td>\n",
       "      <td>0.000728</td>\n",
       "      <td>0.004119</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>0.000496</td>\n",
       "      <td>0.494793</td>\n",
       "      <td>0.065084</td>\n",
       "      <td>0.000822</td>\n",
       "      <td>0.043002</td>\n",
       "      <td>0.093555</td>\n",
       "      <td>0.217252</td>\n",
       "      <td>0.079004</td>\n",
       "      <td>0.001238</td>\n",
       "      <td>0.003503</td>\n",
       "      <td>0.000904</td>\n",
       "      <td>0.000844</td>\n",
       "      <td>0.038702</td>\n",
       "      <td>0.602144</td>\n",
       "      <td>0.627093</td>\n",
       "      <td>1</td>\n",
       "      <td>1273.15</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc Pass An-Ab Eq Test Put2008?  Delta_An  Delta_Ab  Delta_Or  \\\n",
       "0  9.646943                  Low T: Yes  0.333778  0.384882  0.027837   \n",
       "\n",
       "   Pred_An_EqE  Pred_Ab_EqF  Pred_Or_EqG  Obs_Kd_Ab_An  SiO2_Plag  TiO2_Plag  \\\n",
       "0     0.765144     0.155251     0.000665       0.65105       57.3       0.09   \n",
       "\n",
       "   Al2O3_Plag  FeOt_Plag  MnO_Plag  MgO_Plag  CaO_Plag  Na2O_Plag  K2O_Plag  \\\n",
       "0        26.6       0.43         0      0.03      8.83       6.11      0.49   \n",
       "\n",
       "   Cr2O3_Plag  SiO2_Plag_cat_prop  MgO_Plag_cat_prop  FeOt_Plag_cat_prop  \\\n",
       "0         0.0             0.95366           0.000744            0.005985   \n",
       "\n",
       "   CaO_Plag_cat_prop  Al2O3_Plag_cat_prop  Na2O_Plag_cat_prop  \\\n",
       "0           0.157461             0.521768            0.197164   \n",
       "\n",
       "   K2O_Plag_cat_prop  MnO_Plag_cat_prop  TiO2_Plag_cat_prop  \\\n",
       "0           0.010404                0.0            0.001127   \n",
       "\n",
       "   Cr2O3_Plag_cat_prop       sum  SiO2_Plag_cat_frac  MgO_Plag_cat_frac  \\\n",
       "0                  0.0  1.848313            0.515962           0.000403   \n",
       "\n",
       "   FeOt_Plag_cat_frac  CaO_Plag_cat_frac  Al2O3_Plag_cat_frac  \\\n",
       "0            0.003238           0.085192             0.282294   \n",
       "\n",
       "   Na2O_Plag_cat_frac  K2O_Plag_cat_frac  MnO_Plag_cat_frac  \\\n",
       "0            0.106672           0.005629                0.0   \n",
       "\n",
       "   TiO2_Plag_cat_frac  Cr2O3_Plag_cat_frac   An_Plag   Ab_Plag   Or_Plag  \\\n",
       "0             0.00061                  0.0  0.431366  0.540133  0.028501   \n",
       "\n",
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0        51      0.48         19       5.3      0.1      4.5        9   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3FeT_Liq  \\\n",
       "0       4.2      0.1       0.11      0.11        5         0.1   \n",
       "\n",
       "   SiO2_Liq_mol_frac  MgO_Liq_mol_frac  MnO_Liq_mol_frac  FeOt_Liq_mol_frac  \\\n",
       "0            0.58185          0.076535          0.000966           0.050568   \n",
       "\n",
       "   CaO_Liq_mol_frac  Al2O3_Liq_mol_frac  Na2O_Liq_mol_frac  K2O_Liq_mol_frac  \\\n",
       "0          0.110016            0.127738           0.046452          0.000728   \n",
       "\n",
       "   TiO2_Liq_mol_frac  P2O5_Liq_mol_frac  Cr2O3_Liq_mol_frac  \\\n",
       "0           0.004119           0.000531            0.000496   \n",
       "\n",
       "   SiO2_Liq_cat_frac  MgO_Liq_cat_frac  MnO_Liq_cat_frac  FeOt_Liq_cat_frac  \\\n",
       "0           0.494793          0.065084          0.000822           0.043002   \n",
       "\n",
       "   CaO_Liq_cat_frac  Al2O3_Liq_cat_frac  Na2O_Liq_cat_frac  K2O_Liq_cat_frac  \\\n",
       "0          0.093555            0.217252           0.079004          0.001238   \n",
       "\n",
       "   TiO2_Liq_cat_frac  P2O5_Liq_cat_frac  Cr2O3_Liq_cat_frac  FeO_Liq_cat_frac  \\\n",
       "0           0.003503           0.000904            0.000844          0.038702   \n",
       "\n",
       "   Mg_Number_Liq_NoFe3  Mg_Number_Liq_Fe3  P        T  \n",
       "0             0.602144           0.627093  1  1273.15  "
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, plag_comps=PlagT, equationH=\"H_Put2005_eqH\", T=1000+273.15, P=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "6d8aa932-3c28-462a-a95a-430ea7ea0640",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.6510495841937365"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, \n",
    "        plag_comps=PlagT, equationH=\"H_Put2005_eqH\", T=1000+273.15, P=1).Obs_Kd_Ab_An[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "ec582638-616c-40f9-9368-3e5c35c230c7",
   "metadata": {},
   "outputs": [
    {
     "ename": "TypeError",
     "evalue": "even if the equation doesnt require a P to be enteredbecause you have selected eq tests, you need to enter a P",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32m<ipython-input-15-35413d48cf16>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m pt.calculate_fspar_liq_hygr(liq_comps=LiqT, \n\u001b[0m\u001b[0;32m      2\u001b[0m         plag_comps=PlagT, equationH=\"H_Put2005_eqH\", T=1000+273.15).Obs_Kd_Ab_An[0]\n",
      "\u001b[1;32m~\\OneDrive - Oregon State University\\Postdoc\\PyMME\\MyBarometers\\Thermobar_outer\\Thermobar\\feldspar.py\u001b[0m in \u001b[0;36mcalculate_fspar_liq_hygr\u001b[1;34m(liq_comps, plag_comps, kspar_comps, equationH, P, T, XAn, XAb, XOr)\u001b[0m\n\u001b[0;32m    717\u001b[0m     \u001b[1;32mif\u001b[0m \u001b[0mequationH\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m\"H_Put2008_eq25b\"\u001b[0m \u001b[1;32mor\u001b[0m \u001b[0mequationH\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m\"H_Put2005_eqH\"\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    718\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0mP\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 719\u001b[1;33m             raise TypeError('even if the equation doesnt require a P to be entered'\n\u001b[0m\u001b[0;32m    720\u001b[0m             'because you have selected eq tests, you need to enter a P')\n\u001b[0;32m    721\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0mplag_comps\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mTypeError\u001b[0m: even if the equation doesnt require a P to be enteredbecause you have selected eq tests, you need to enter a P"
     ]
    }
   ],
   "source": [
    "pt.calculate_fspar_liq_hygr(liq_comps=LiqT, \n",
    "        plag_comps=PlagT, equationH=\"H_Put2005_eqH\", T=1000+273.15).Obs_Kd_Ab_An[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "bb2d1e36-dfa5-4965-a0c2-ac83822492b9",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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