Joe-Anslow

icon company Loughborough University icon location PhD Student in Chemistry at Loughborough University focused on catalysis, with an interest in computation.

Results 1 issues of Joe-Anslow

Calculate energy with orca Issue

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**when using the below code:** ```python orca = stko.OrcaEnergy(     orca_path='/home/cmja2/orca',     output_dir='./Polymer2_ORCA',     topline='! SP B97-3c',     write_input_only=False,     discard_output=False, ) orca.get_results(polymer) ``` **this error occurs:** ```   File "/home/cmja2/anaconda3/lib/python3.11/site-packages/stko/_internal/calculators/orca_calculators.py", line 202, in _check_outcome     if...