From ffc7e60d03243b79eae1bb914f018785a58fb0ca Mon Sep 17 00:00:00 2001
From: kfir4444 <kfir.k4@gmail.com>
Date: Sun, 8 Sep 2024 20:58:49 +0300
Subject: [PATCH] changed input name in aec.excecute

The "output_file" key is no longer available
---
 scripts/AEC_procedure.ipynb | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/scripts/AEC_procedure.ipynb b/scripts/AEC_procedure.ipynb
index 5a1d295e3e..c125a55e46 100644
--- a/scripts/AEC_procedure.ipynb
+++ b/scripts/AEC_procedure.ipynb
@@ -44,6 +44,7 @@
     "       'software':'molpro',\n",
     "       }\n",
     "arc_project_name = 'aec_bac'\n",
+    "directory = \".\"\n",
     "#######################################\n",
     "model_chemistry = '/'.join([LOT.get(key, '') for key in ['method', 'basis']])"
    ]
@@ -306,8 +307,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "output_file = 'AEC_' + '_'.join([LOT.get(key, '') for key in ['method', 'basis']])\n",
-    "ae.execute(output_file=f'{output_file}.out')"
+    "ae.execute(output_directory=f'{directory}')"
    ]
   },
   {