@@ -233,7 +233,9 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):
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if d ["output" ]["job_type" ] in ["freq" , "frequency" ]:
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d ["output" ]["frequencies" ] = d_calc_final ["frequencies" ]
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# Note: for single-atom freq calcs, this key may not exist
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- d ["output" ]["frequency_modes" ] = d_calc_final .get ("frequency_mode_vectors" , [])
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+ d ["output" ]["frequency_modes" ] = d_calc_final .get (
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+ "frequency_mode_vectors" , []
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+ )
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d ["output" ]["enthalpy" ] = d_calc_final ["total_enthalpy" ]
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d ["output" ]["entropy" ] = d_calc_final ["total_entropy" ]
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if d ["input" ]["job_type" ] in ["opt" , "optimization" , "ts" ]:
@@ -450,7 +452,7 @@ def process_qchem_multirun(dir_name, input_files, output_files):
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qchem_input_file = os .path .join (dir_name , input_files .get (key ))
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qchem_output_file = os .path .join (dir_name , output_files .get (key ))
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multi_out = QCOutput .multiple_outputs_from_file (
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- QCOutput , qchem_output_file , keep_sub_files = False
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+ filename = qchem_output_file , keep_sub_files = False
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)
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multi_in = QCInput .from_multi_jobs_file (qchem_input_file )
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for ii , out in enumerate (multi_out ):
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