Révision b4b2f307 modules/dos_input.py
| b/modules/dos_input.py | ||
|---|---|---|
| 536 | 536 |
return min_coll_height |
| 537 | 537 |
|
| 538 | 538 |
|
| 539 |
def get_try_disso():
|
|
| 539 |
def get_disso_atoms():
|
|
| 540 | 540 |
err_msg = "try_disso should be have a boolean value (True or False)" |
| 541 |
try_disso = try_command(dos_inp.getboolean, |
|
| 542 |
[(ValueError, err_msg)], |
|
| 543 |
'Screening', 'try_disso', fallback=False) |
|
| 544 |
return try_disso |
|
| 541 |
disso_atoms_str = dos_inp.get('Screening', 'disso_atoms', fallback="False")
|
|
| 542 |
disso_atoms = [] |
|
| 543 |
if disso_atoms_str.lower() in turn_false_answers: |
|
| 544 |
pass |
|
| 545 |
else: |
|
| 546 |
for el in disso_atoms_str.split(): |
|
| 547 |
try: |
|
| 548 |
disso_atoms.append(int(el)) |
|
| 549 |
except ValueError: |
|
| 550 |
disso_atoms.append(el) |
|
| 551 |
return disso_atoms |
|
| 545 | 552 |
|
| 546 | 553 |
|
| 547 | 554 |
# Refinement |
| ... | ... | |
| 675 | 682 |
return_vars['select_magns'] = get_select_magns() |
| 676 | 683 |
return_vars['confs_per_magn'] = get_confs_per_magn() |
| 677 | 684 |
return_vars['surf_norm_vect'] = get_surf_norm_vect() |
| 678 |
return_vars['try_disso'] = get_try_disso()
|
|
| 685 |
return_vars['disso_atoms'] = get_disso_atoms()
|
|
| 679 | 686 |
return_vars['ads_algo'] = get_ads_algo() |
| 680 | 687 |
return_vars['sample_points_per_angle'] = get_pts_per_angle() |
| 681 | 688 |
return_vars['collision_threshold'] = get_coll_thrsld() |
Formats disponibles : Unified diff