Révision de04dab9
| b/modules/refinement.py | ||
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@param inp_vars: Calculation parameters from input file. |
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""" |
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import os |
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import numpy as np |
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from modules.formats import collect_confs |
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from modules.calculation import run_calc, check_finished_calcs |
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|
| ... | ... | |
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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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# 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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most_stable_conf = select_stable_confs(conf_list, 0)[0]
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sorted_confs = select_stable_confs(conf_list, np.inf)
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logger.info("Finished the procedures for the refinement of "
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"adsorbate-surface structures section. Most stable structure " |
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f"is {most_stable_conf.info['id']} with a Total energy of "
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f"{most_stable_conf.info['energy']} eV.")
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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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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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