Used to precalculate the numerical SOAP coefficients for a test system. Calculating these takes a significant amount of time, so during tests these preloaded values are used.
()
| 387 | |
| 388 | |
| 389 | def save_poly_coefficients(): |
| 390 | """Used to precalculate the numerical SOAP coefficients for a test |
| 391 | system. Calculating these takes a significant amount of time, so during |
| 392 | tests these preloaded values are used. |
| 393 | """ |
| 394 | system, centers, args = get_soap_polynomial_l_max_setup() |
| 395 | coeffs = coefficients_polynomial(system, centers, args) |
| 396 | np.save( |
| 397 | folder |
| 398 | / "polynomial_coefficients_{n_max}_{l_max}_{r_cut}_{sigma}.npy".format(**args), |
| 399 | coeffs, |
| 400 | ) |
| 401 | |
| 402 | |
| 403 | def calculate_ewald(system, a=None, r_cut=None, g_cut=None, accuracy=None): |
nothing calls this directly
no test coverage detected