Révision 18970efd

b/modules/refinement.py
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    selected_confs = select_confs(conf_list, finished_calcs,
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                                  inp_vars['energy_cutoff'], inp_vars['code'])
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    logger.info(f"Selected {len(selected_confs)} structures to carry out the"
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                f"refinement")
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                f" refinement")
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    run_calc('refinement', inp_vars, selected_confs)
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    most_stable_conf = select_confs(conf_list, finished_calcs, 0,
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                                    inp_vars['code'])[0]
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    logger.info('Finished the procedures for the refinement of '
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                'adsorbate-surface structures section.')
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                'adsorbate-surface structures section. Most stable structure '
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                f'is {most_stable_conf}')

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