Révision 2dfa562f

b/modules/calculation.py
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    """
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    new_name = file_name
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    bak_num = 0
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    while new_name in os.listdir("."):
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    while os.path.isdir(new_name)  or os.path.isfile(new_name):
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        bak_num += 1
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        new_name = new_name.split(".bak")[0] + f".bak{bak_num}"
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    if bak_num > 0:
......
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    cp2k.parse(inp_file)
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    force_eval = cp2k.CP2K_INPUT.FORCE_EVAL_list[0]
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    if force_eval.SUBSYS.TOPOLOGY.Coord_file_name is None:
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        logger.warning("'COORD_FILE_NAME' not specified on CP2K input. Using "
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                       "default name 'coord.xyz', a new CP2K input file with "
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                       "the 'COORD_FILE_NAME' variable is created and older "
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                       "file is backed up with the following name:")
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        logger.warning("'COORD_FILE_NAME' not specified on CP2K input. Using\n"
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                       "default name 'coord.xyz'. A new CP2K input file with "
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                       "the 'COORD_FILE_NAME' variable is created. If there\n"
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                       "is a name conflict the old file will be backed up")
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        force_eval.SUBSYS.TOPOLOGY.Coord_file_name = 'coord.xyz'
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        check_bak(inp_file)
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        cp2k.write_input_file(inp_file)
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        print(inp_file.split('/')[-1])
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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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    coord_file = force_eval.SUBSYS.TOPOLOGY.Coord_file_name


  		





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