Révision a44ad3c2 modules/screening.py
b/modules/screening.py | ||
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1073 | 1073 |
surf_ads_list = adsorb_confs(selected_confs, surf, inp_vars) |
1074 | 1074 |
if len(surf_ads_list) > inp_vars['max_structures']: |
1075 | 1075 |
surf_ads_list = random.sample(surf_ads_list, inp_vars['max_structures']) |
1076 |
elif len(surf_ads_list) == 0: |
|
1077 |
err_msg = "No configurations were generated: Check the parameters in" \ |
|
1078 |
"dockonsurf.inp" |
|
1079 |
logger.error(err_msg) |
|
1080 |
raise ValueError(err_msg) |
|
1076 | 1081 |
logger.info(f'Generated {len(surf_ads_list)} adsorbate-surface atomic ' |
1077 | 1082 |
f'configurations to carry out a calculation of.') |
1078 | 1083 |
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