Révision 96d422c7 modules/refinement.py

b/modules/refinement.py
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    selected_confs = select_stable_confs(conf_list, inp_vars['energy_cutoff'])
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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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    # run_calc('refinement', inp_vars, selected_confs)
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    finished_calcs, failed_calcs = check_finished_calcs('refinement',
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                                                        inp_vars['code'])
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    conf_list = collect_confs(finished_calcs, inp_vars['code'], 'refinement',
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                              inp_vars['special_atoms'])
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    sorted_confs = select_stable_confs(conf_list, np.inf)
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    run_calc('refinement', inp_vars, selected_confs)
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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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    logger.info("Most stable structure "
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                f"is {sorted_confs[0].info['ref']} with a total energy of "
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                f"{sorted_confs[0].info['energy']} eV.")
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    confs_str = "\n".join([" ".join((str(conf.info['ref']), 'E =',
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                                     str(conf.info['energy'] -
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    if inp_vars["batch_q_sys"]:
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        finished_calcs, failed_calcs = check_finished_calcs('refinement',
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                                                            inp_vars['code'])
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        conf_list = collect_confs(finished_calcs, inp_vars['code'],
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                                  'refinement', inp_vars['special_atoms'])
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        sorted_confs = select_stable_confs(conf_list, np.inf)
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        logger.info(f"Most stable structure is {sorted_confs[0].info['ref']} "
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                    f"with a total energy of {sorted_confs[0].info['energy']} "
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                    f"eV.")
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        confs_str = "\n".join([" ".join((str(conf.info['ref']), 'E =',
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                                         str(conf.info['energy'] -
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                                         sorted_confs[0].info['energy']),
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                                     'eV'))
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                           for conf in sorted_confs])
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    logger.info("The relative energies, of all structures obtained at the "
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                "refinement stage, respect the most stable one "
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                f"({sorted_confs[0].info['ref']}) are:\n{confs_str}")
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                                         'eV'))
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                               for conf in sorted_confs])
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        logger.info("The relative energies, of all structures obtained at the "
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                    "refinement stage, respect the most stable one "
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                    f"({sorted_confs[0].info['ref']}) are:\n{confs_str}")

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