From ff6fd093319ff549d40d0c752813798009b24f1d Mon Sep 17 00:00:00 2001
From: ssun30 <sun.su@northeastern.edu>
Date: Thu, 18 Jul 2024 12:55:40 -0400
Subject: [PATCH] Removes duplicate bad fits when fitting Benson Groups

---
 scripts/fitThermoGroupsFromThermoLibrary.ipynb | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

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(\"===========================================================================\")"
    ]
   },
   {