Révision b75bf97d modules/dos_input.py
| b/modules/dos_input.py | ||
|---|---|---|
| 678 | 678 |
return h_acceptor |
| 679 | 679 |
|
| 680 | 680 |
|
| 681 |
def get_use_molec_file(): |
|
| 682 |
use_molec_file = dos_inp.get('Screening', 'use_molec_file',
|
|
| 683 |
fallback='False') |
|
| 684 |
if use_molec_file in turn_false_answers: |
|
| 685 |
return False |
|
| 686 |
if not os.path.isfile(use_molec_file): |
|
| 687 |
logger.error(f'File {use_molec_file} not found.')
|
|
| 688 |
raise FileNotFoundError(f'File {use_molec_file} not found')
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|
| 689 |
|
|
| 690 |
return use_molec_file |
|
| 691 |
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|
| 692 |
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|
| 681 | 693 |
# Refinement |
| 682 | 694 |
|
| 683 | 695 |
def get_refine_inp_file(): # TODO if not specified try isol_inp_file. |
| ... | ... | |
| 810 | 822 |
inp_vars['collision_threshold'] = get_coll_thrsld() |
| 811 | 823 |
inp_vars['min_coll_height'] = get_min_coll_height( |
| 812 | 824 |
inp_vars['surf_norm_vect']) |
| 813 |
inp_vars['h_donor'] = get_H_donor(inp_vars['special_atoms']) |
|
| 814 |
inp_vars['max_structures'] = get_max_structures() |
|
| 815 | 825 |
if inp_vars['min_coll_height'] is False \ |
| 816 | 826 |
and inp_vars['collision_threshold'] is False: |
| 817 | 827 |
logger.warning("Collisions are deactivated: Overlapping of "
|
| 818 | 828 |
"adsorbate and surface is possible") |
| 829 |
inp_vars['h_donor'] = get_H_donor(inp_vars['special_atoms']) |
|
| 830 |
inp_vars['max_structures'] = get_max_structures() |
|
| 831 |
inp_vars['use_molec_file'] = get_use_molec_file() |
|
| 819 | 832 |
|
| 820 | 833 |
# Options depending on the value of others |
| 821 | 834 |
if inp_vars['set_angles'] == "chemcat": |
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