Révision 695dcff8 modules/screening.py
| b/modules/screening.py | ||
|---|---|---|
| 32 | 32 |
if num_sel >= len(conf_list): |
| 33 | 33 |
logger.warning('Number of conformers per magnitude is equal or larger '
|
| 34 | 34 |
'than the total number of conformers. Using all ' |
| 35 |
f'available conformers: {len(conf_list)}')
|
|
| 35 |
f'available conformers: {len(conf_list)}.')
|
|
| 36 | 36 |
return conf_list |
| 37 | 37 |
|
| 38 | 38 |
# Read properties |
| ... | ... | |
| 60 | 60 |
if sorted_list[i].info['idx'] not in selected_ids: |
| 61 | 61 |
selected_ids.append(sorted_list[i].info['idx']) |
| 62 | 62 |
|
| 63 |
logger.info(f'Selected {len(selected_ids)} conformers for adsorption')
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|
| 63 |
logger.info(f'Selected {len(selected_ids)} conformers for adsorption.')
|
|
| 64 | 64 |
return [conf_list[idx] for idx in selected_ids] |
| 65 | 65 |
|
| 66 | 66 |
|
| ... | ... | |
| 389 | 389 |
raise ValueError(err) |
| 390 | 390 |
|
| 391 | 391 |
conf_list = read_coords(inp_vars['code'], 'isolated', 'ase') |
| 392 |
logger.info(f"Found {len(conf_list)} structures of isolated conformers")
|
|
| 392 |
logger.info(f"Found {len(conf_list)} structures of isolated conformers.")
|
|
| 393 | 393 |
selected_confs = select_confs(conf_list, inp_vars['select_magns'], |
| 394 | 394 |
inp_vars['confs_per_magn'], |
| 395 | 395 |
inp_vars['code']) |
| ... | ... | |
| 403 | 403 |
inp_vars['min_coll_height'], |
| 404 | 404 |
inp_vars['collision_threshold']) |
| 405 | 405 |
logger.info(f'Generated {len(surf_ads_list)} adsorbate-surface atomic '
|
| 406 |
f'configurations of the on which to carry out a calculation')
|
|
| 406 |
f'configurations, to carry out a calculation of.')
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|
| 407 | 407 |
run_calc('screening', inp_vars, surf_ads_list)
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