diff --git a/src/tcutility/results/orca.py b/src/tcutility/results/orca.py index b8a06f33..cac4b324 100644 --- a/src/tcutility/results/orca.py +++ b/src/tcutility/results/orca.py @@ -150,11 +150,11 @@ def get_input(info: Result) -> Result: line = line.replace(':', '') ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) - info.task = "SinglePoint" + ret.task = "SinglePoint" if "optts" in [x.lower() for x in ret.main]: - info.task = "TransitionStateSearch" + ret.task = "TransitionStateSearch" elif "opt" in [x.lower() for x in ret.main]: - info.task = "GeometryOptimization" + ret.task = "GeometryOptimization" return ret