Révision 1d8c374e modules/calculation.py

b/modules/calculation.py
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    """
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    from glob import glob
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    import ase.io
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    from pycp2k import CP2K
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    from modules.utilities import tail
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    from modules.utilities import tail, is_binary
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    finished_calcs = []


  		





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    unfinished_calcs = []


  		





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    for conf_dir in sorted(os.listdir(run_type), key=_human_key):


  		





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        conf_path = f'{run_type}/{conf_dir}'


  		





  
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        conf_path = f'{run_type}/{conf_dir}/'


  		





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        if not os.path.isdir(conf_path) or 'conf_' not in conf_dir:


  		





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            continue


  		





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        if code == 'cp2k':


  		





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            cp2k = CP2K()


  		





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            restart_file_list = glob(f"{conf_path}/*-1.restart")


  		





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            if len(restart_file_list) == 0:


  		





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                logger.warning(f"No *-1.restart file found on {conf_path}.")


  		





  ......




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                continue


  		





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            out_files = []


  		





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            for file in os.listdir(conf_path):


  		





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                with open(conf_path+"/"+file, "rb") as out_fh:


  		





  
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                if is_binary(conf_path+file):


  		





  
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                    continue


  		





  
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                with open(conf_path+file, "rb") as out_fh:


  		





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                    tail_out_str = tail(out_fh)


  		





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                if tail_out_str.count("PROGRAM STOPPED IN") == 1:


  		





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                    out_files.append(file)


  		












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