Removes duplicate bad fits when fitting Benson Groups

ReactionMechanismGenerator · Aug 15, 2024 · ff6fd09 · ff6fd09
1 parent 5adb637
commit ff6fd09
Showing 1 changed file with 11 additions and 1 deletion.
diff --git a/scripts/fitThermoGroupsFromThermoLibrary.ipynb b/scripts/fitThermoGroupsFromThermoLibrary.ipynb
@@ -1360,10 +1360,20 @@
     "    if diff_new>n*4.18:\n",
     "        bad_fit_spc_index_list.append(spc_index)\n",
     "        \n",
+    "bad_fit_spc_index_list = list(set(bad_fit_spc_index_list))\n",
+    "print(f\"{len(bad_fit_spc_index_list)} out of {len(entries)} species have bad fits\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
     "for spc_index in bad_fit_spc_index_list:\n",
     "    print(\"Warning: these are bad fits:\")\n",
     "    check_data(index=spc_index)\n",
-    "    print(\"====\")"
+    "    print(\"===========================================================================\")"
    ]
   },
   {