Révision 8279a51d
| b/modules/dos_input.py | ||
|---|---|---|
| 623 | 623 |
[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] |
| 624 | 624 |
err_msg = "'min_coll_height' option is only implemented for " \ |
| 625 | 625 |
"'surf_norm_vect' to be one of the x, y or z axes. " |
| 626 |
if norm_vect != 'auto': |
|
| 626 |
if not isinstance(norm_vect, str) or norm_vect != 'auto':
|
|
| 627 | 627 |
check_expect_val(norm_vect.tolist(), cart_axes, err_msg) |
| 628 | 628 |
return min_coll_height |
| 629 | 629 |
|
| b/modules/screening.py | ||
|---|---|---|
| 953 | 953 |
else: |
| 954 | 954 |
molec_nghbs = 0 |
| 955 | 955 |
for s, site in enumerate(sites_coords): |
| 956 |
if inp_norm_vect == 'auto': |
|
| 956 |
if isinstance(inp_norm_vect, str) and inp_norm_vect == 'auto':
|
|
| 957 | 957 |
norm_vect = compute_norm_vect(surf, sites[s], |
| 958 | 958 |
inp_vars['pbc_cell']) |
| 959 | 959 |
else: |
Formats disponibles : Unified diff