From d78a0f04144cfeb0c7b87fcdb4951da4aea3cd09 Mon Sep 17 00:00:00 2001
From: Yuman Hordijk <yumanhordijk@gmail.com>
Date: Tue, 12 Dec 2023 14:09:54 +0100
Subject: [PATCH] If the job does not construct a new output molecule, simply
 set it as a copy of the input molecule

---
 TCutility/results/orca.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py
index 9b38e309..cfff25cb 100644
--- a/TCutility/results/orca.py
+++ b/TCutility/results/orca.py
@@ -314,6 +314,8 @@ def get_molecules(info: Result) -> Result:
         sym, x, y, z = coord.split()
         ret.output.add_atom(plams.Atom(symbol=sym, coords=[float(x), float(y), float(z)]))
 
+    if len(ret.output.atoms) == 0:
+        ret.output = ret.input.copy()
     return ret