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How to cancel the output of xyz file #366

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well-zt opened this issue Nov 21, 2024 · 1 comment
Open

How to cancel the output of xyz file #366

well-zt opened this issue Nov 21, 2024 · 1 comment
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@well-zt
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well-zt commented Nov 21, 2024

Hi, I'm conducting single point calculation via autodE. By defult, the xyz file of atoms will be printed automatically,

%output 
xyzfile=True 

How can I cancel the output of xyz file?

@t-young31 t-young31 added the question Further information is requested label Nov 21, 2024
@t-young31
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Unfortunately, I don't think it's possible – autodE reads that file for the output geometry from the calculation. It's added in

def print_default_params(inp_file):
"""Print some useful default parameters to the input file"""
print(
"%output \nxyzfile=True \nend ",

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