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Removes duplicate bad fits in the Benson Group Fitting Notebook #660

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Aug 15, 2024
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Removes duplicate bad fits in the Benson Group Fitting Notebook #660

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12 changes: 11 additions & 1 deletion scripts/fitThermoGroupsFromThermoLibrary.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -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(\"===========================================================================\")"
]
},
{
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