Révision fe91ddb2 modules/dos_input.py
| b/modules/dos_input.py | ||
|---|---|---|
| 564 | 564 |
return np.array(surf_norm_vect) / np.linalg.norm(surf_norm_vect) |
| 565 | 565 |
|
| 566 | 566 |
|
| 567 |
def get_adsorption_height(): |
|
| 568 |
err_msg = num_error % ('adsorption_height', 'positive number')
|
|
| 569 |
ads_height = try_command(dos_inp.getfloat, [(ValueError, err_msg)], |
|
| 570 |
'Screening', 'adsorption_height', fallback=2.5) |
|
| 571 |
if ads_height <= 0: |
|
| 572 |
logger.error(err_msg) |
|
| 573 |
raise ValueError(err_msg) |
|
| 574 |
return ads_height |
|
| 575 |
|
|
| 576 |
|
|
| 567 | 577 |
def get_set_angles(): |
| 568 | 578 |
set_vals = ['euler', 'internal'] |
| 569 | 579 |
check_expect_val(dos_inp.get('Screening', 'set_angles').lower(), set_vals)
|
| ... | ... | |
| 596 | 606 |
|
| 597 | 607 |
|
| 598 | 608 |
def get_coll_thrsld(): |
| 599 |
err_msg = num_error % ('collision_threshold',
|
|
| 600 |
'positive number') |
|
| 609 |
err_msg = num_error % ('collision_threshold', 'positive number')
|
|
| 601 | 610 |
coll_thrsld_str = dos_inp.get('Screening', 'collision_threshold',
|
| 602 | 611 |
fallback="1.3") |
| 603 | 612 |
if coll_thrsld_str.lower() in turn_false_answers: |
| ... | ... | |
| 692 | 701 |
|
| 693 | 702 |
# Refinement |
| 694 | 703 |
|
| 695 |
def get_refine_inp_file(): # TODO if not specified try isol_inp_file.
|
|
| 704 |
def get_refine_inp_file(): |
|
| 696 | 705 |
refine_inp_file = dos_inp.get('Refinement', 'refine_inp_file')
|
| 697 | 706 |
if not os.path.isfile(refine_inp_file): |
| 698 | 707 |
logger.error(f'File {refine_inp_file} not found.')
|
| ... | ... | |
| 816 | 825 |
inp_vars['select_magns'] = get_select_magns() |
| 817 | 826 |
inp_vars['confs_per_magn'] = get_confs_per_magn() |
| 818 | 827 |
inp_vars['surf_norm_vect'] = get_surf_norm_vect() |
| 828 |
inp_vars['adsorption_height'] = get_adsorption_height() |
|
| 819 | 829 |
inp_vars['set_angles'] = get_set_angles() |
| 820 | 830 |
inp_vars['sample_points_per_angle'] = get_pts_per_angle() |
| 821 | 831 |
inp_vars['pbc_cell'] = get_pbc_cell() |
Formats disponibles : Unified diff