Révision 587dca22 modules/screening.py
b/modules/screening.py | ||
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170 | 170 |
err = "'idxs' must be either an int or a list" |
171 | 171 |
logger.error(err) |
172 | 172 |
raise ValueError(err) |
173 |
return np.round(norm_vec, 2)/np.linalg.norm(np.round(norm_vec, 2)) |
|
173 |
norm_vec = np.round(norm_vec, 2) / np.linalg.norm(np.round(norm_vec, 2)) |
|
174 |
logger.info(f"The perpendicular vector to the surface at site '{idxs}' is " |
|
175 |
f"{norm_vec}") |
|
176 |
return norm_vec |
|
174 | 177 |
|
175 | 178 |
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176 | 179 |
def add_adsorbate(slab, adsorbate, site_coord, ctr_coord, height, offset=None, |
Formats disponibles : Unified diff