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fix error in QChemDrone vdw changes
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atomate/qchem/drones.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -362,8 +362,8 @@ def process_qchemrun(dir_name, taskname, input_file, output_file):
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d["input"]["pcm"] = temp_input.pcm
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d["input"]["solvent"] = temp_input.solvent
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d["input"]["smx"] = temp_input.smx
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d["input"]["vdw_mode"] = orig_input.vdw_mode
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d["input"]["van_der_waals"] = orig_input.van_der_waals
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d["input"]["vdw_mode"] = temp_input.vdw_mode
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d["input"]["van_der_waals"] = temp_input.van_der_waals
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d["task"] = {"type": taskname, "name": taskname}
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return d
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