Merge pull request #663 from ReactionMechanismGenerator/script_err

changed input name in aec.excecute
ReactionMechanismGenerator · Sep 9, 2024 · c609c33 · c609c33
2 parents bae334b + ffc7e60
commit c609c33
Showing 1 changed file with 2 additions and 2 deletions.
diff --git 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}')"
    ]
   },
   {