Révision 19567be2 modules/calculation.py

b/modules/calculation.py
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                       "the 'COORD_FILE_NAME' variable is created.")
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        force_eval.SUBSYS.TOPOLOGY.Coord_file_name = 'coord.xyz'
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        check_bak(inp_file.split('/')[-1])
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    cp2k.write_input_file(inp_file.split('/')[-1])
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    new_inp_file = inp_file.split('/')[-1]
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    cp2k.write_input_file(new_inp_file)
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    coord_file = force_eval.SUBSYS.TOPOLOGY.Coord_file_name


  		





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  ......




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    for i, conf in enumerate(atms_list):


  		





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        subdir = f'{run_type}/conf_{i}/'


  		





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        os.mkdir(subdir)


  		





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        copy(inp_file, subdir)


  		





  
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        copy(new_inp_file, subdir)


  		





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        conf.write(subdir + coord_file)


  		





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