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fix multiple_outputs drone issue
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atomate/qchem/drones.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -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
236-
d["output"]["frequency_modes"] = d_calc_final.get("frequency_mode_vectors", [])
236+
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(
453-
QCOutput, qchem_output_file, keep_sub_files=False
455+
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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