From e5f603282e03657a6c177b0eda7c4ab531e062b7 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Fri, 19 Jan 2024 19:33:18 +0000 Subject: [PATCH] Fix argument name. --- emle/calculator.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/emle/calculator.py b/emle/calculator.py index 279f124..78a7b0d 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -2502,9 +2502,9 @@ def _run_orca( if orca_input is not None and not _os.path.isfile(orca_input): raise IOError(f"Unable to locate the ORCA input file: {orca_input}") - if xyz_qm_file is not None and not isinstance(xyz_file_qm, str): + if xyz_file_qm is not None and not isinstance(xyz_file_qm, str): raise TypeError("'xyz_file_qm' must be of type 'str'.") - if xyz_qm_file is not None and not _os.path.isfile(xyz_file_qm): + if xyz_file_qm is not None and not _os.path.isfile(xyz_file_qm): raise IOError(f"Unable to locate the ORCA QM xyz file: {xyz_file_qm}") if atomic_numbers is not None and not isinstance(atomic_numbers, _np.ndarray):