Révision 7f5fcd41 modules/screening.py
b/modules/screening.py | ||
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1036 | 1036 |
logger.info('Carrying out procedures for the screening of adsorbate-surface' |
1037 | 1037 |
' structures.') |
1038 | 1038 |
if inp_vars['use_molec_file']: |
1039 |
selected_confs = [adapt_format('ase', inp_vars['use_molec_file'])] |
|
1039 |
selected_confs = [adapt_format('ase', inp_vars['use_molec_file'], |
|
1040 |
inp_vars['special_atoms'])] |
|
1040 | 1041 |
logger.info(f"Using '{inp_vars['use_molec_file']}' as only conformer.") |
1041 | 1042 |
else: |
1042 | 1043 |
if not os.path.isdir("isolated"): |
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