diff --git a/scripts/fitThermoGroupsFromThermoLibrary.ipynb b/scripts/fitThermoGroupsFromThermoLibrary.ipynb index bbe4689c29..8800f31c87 100644 --- 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(\"===========================================================================\")" ] }, {