Révision d8110aeb
b/modules/refinement.py | ||
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65 | 65 |
inp_vars['special_atoms']) |
66 | 66 |
selected_confs = select_confs(conf_list, finished_calcs, |
67 | 67 |
inp_vars['energy_cutoff'], inp_vars['code']) |
68 |
logger.info(f"Selected {len(selected_confs)} structures to carry out the" |
|
69 |
f"refinement") |
|
68 | 70 |
run_calc('refinement', inp_vars, selected_confs) |
69 | 71 |
logger.info('Finished the procedures for the refinement of ' |
70 | 72 |
'adsorbate-surface structures section.') |
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