Révision 18970efd
b/modules/refinement.py | ||
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70 | 70 |
selected_confs = select_confs(conf_list, finished_calcs, |
71 | 71 |
inp_vars['energy_cutoff'], inp_vars['code']) |
72 | 72 |
logger.info(f"Selected {len(selected_confs)} structures to carry out the" |
73 |
f"refinement") |
|
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f" refinement")
|
|
74 | 74 |
run_calc('refinement', inp_vars, selected_confs) |
75 |
most_stable_conf = select_confs(conf_list, finished_calcs, 0, |
|
76 |
inp_vars['code'])[0] |
|
75 | 77 |
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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