Révision 7d97341d
| b/modules/dos_input.py | ||
|---|---|---|
| 497 | 497 |
return pts_per_angle |
| 498 | 498 |
|
| 499 | 499 |
|
| 500 |
def get_max_structures(): |
|
| 501 |
err_msg = num_error % ('max_structures', 'positive integer')
|
|
| 502 |
max_structures = try_command(dos_inp.getint, [(ValueError, err_msg)], |
|
| 503 |
'Screening', 'max_structures', fallback=np.inf) |
|
| 504 |
if max_structures <= 0: |
|
| 505 |
logger.error(err_msg) |
|
| 506 |
raise ValueError(err_msg) |
|
| 507 |
return max_structures |
|
| 508 |
|
|
| 509 |
|
|
| 500 | 510 |
def get_coll_thrsld(): |
| 501 | 511 |
err_msg = num_error % ('collision_threshold',
|
| 502 | 512 |
'positive decimal number') |
| ... | ... | |
| 685 | 695 |
return_vars['disso_atoms'] = get_disso_atoms() |
| 686 | 696 |
return_vars['ads_algo'] = get_ads_algo() |
| 687 | 697 |
return_vars['sample_points_per_angle'] = get_pts_per_angle() |
| 698 |
return_vars['max_structures'] = get_max_structures() |
|
| 688 | 699 |
return_vars['collision_threshold'] = get_coll_thrsld() |
| 689 | 700 |
return_vars['min_coll_height'] = get_min_coll_height() |
| 690 | 701 |
cart_axes = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0], |
| b/modules/screening.py | ||
|---|---|---|
| 468 | 468 |
@param inp_vars: Calculation parameters from input file. |
| 469 | 469 |
""" |
| 470 | 470 |
import os |
| 471 |
from random import choice |
|
| 471 | 472 |
from modules.formats import read_coords, adapt_format |
| 472 | 473 |
from modules.calculation import run_calc |
| 473 | 474 |
|
| ... | ... | |
| 492 | 493 |
inp_vars['min_coll_height'], |
| 493 | 494 |
inp_vars['collision_threshold'], |
| 494 | 495 |
inp_vars['disso_atoms']) |
| 496 |
if len(surf_ads_list) > inp_vars['max_structures']: |
|
| 497 |
reduced_surf_ads_list = [] |
|
| 498 |
while len(reduced_surf_ads_list) < inp_vars['max_structures']: |
|
| 499 |
new_conf = choice(surf_ads_list) |
|
| 500 |
if new_conf not in reduced_surf_ads_list: |
|
| 501 |
reduced_surf_ads_list.append(new_conf) |
|
| 502 |
surf_ads_list = reduced_surf_ads_list |
|
| 495 | 503 |
logger.info(f'Generated {len(surf_ads_list)} adsorbate-surface atomic '
|
| 496 | 504 |
f'configurations, to carry out a calculation of.') |
| 497 | 505 |
run_calc('screening', inp_vars, surf_ads_list)
|
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