Révision 1a66fb88 modules/calculation.py

b/modules/calculation.py
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            continue
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        if code == 'cp2k':
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            out_file_list = glob(f"{run_type}/{conf}/*.out")
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            if len(out_file_list) == 0:
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                unfinished_calcs.append(conf)
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            elif len(out_file_list) > 1:
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            restart_file_list = glob(f"{run_type}/{conf}/*-1.restart")
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            if len(out_file_list) == 0 or len(restart_file_list) == 0:
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                unfinished_calcs.append(conf)  # TODO specify separetely out and
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                                               # TODO restart
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            elif len(out_file_list) > 1 or len(restart_file_list) > 1:
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                warn_msg = f'There is more than one file matching the {code} ' \
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                           f'pattern for optimized geometry (*.out) in ' \
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                           f'{conf}: {out_file_list}. Skipping directory.'
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                           f'pattern for finished calculation (*.out / ' \
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                           f'*-1.restart) in {run_type}/{conf}: ' \
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                           f'{out_file_list, restart_file_list}. ' \
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                           f'Skipping directory.'
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                logger.warning(warn_msg)
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                unfinished_calcs.append(conf)
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            else:

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