From e74005669cfaf3d8e8a0c14e32f1b49d7e72dab8 Mon Sep 17 00:00:00 2001 From: Jacob Toney Date: Wed, 20 Nov 2024 11:59:36 -0500 Subject: [PATCH] fixed results_dict to include terminated and no_scf keys to fix behavior on non-populated output files --- jobmanager/io/io.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/jobmanager/io/io.py b/jobmanager/io/io.py index e6de229..2254204 100644 --- a/jobmanager/io/io.py +++ b/jobmanager/io/io.py @@ -97,7 +97,8 @@ def read_outfile(outfile_path, short_ouput=False, long_output=True): 'finished': False, 'min_energy': None, 'scf_error': False, 'thermo_grad_error': False, 'solvation_energy': None, 'optimization_cycles': None, 'thermo_vib_energy': None, 'thermo_vib_free_energy': None, 'thermo_suspect': None, - 'orbital_occupation': None, 'oscillating_scf_error': False} + 'orbital_occupation': None, 'oscillating_scf_error': False, + 'terminated': False, 'no_scf': False} return return_dict output_type = ['TeraChem', 'ORCA'][counter]