Returns an atomic system and SOAP parameters which are ideal for most tests.
()
| 13 | |
| 14 | |
| 15 | def get_soap_default_setup(): |
| 16 | """Returns an atomic system and SOAP parameters which are ideal for most |
| 17 | tests. |
| 18 | """ |
| 19 | # Calculate the numerical power spectrum |
| 20 | system = Atoms( |
| 21 | positions=[ |
| 22 | [0.0, 0.0, 0.0], |
| 23 | [-0.3, 0.5, 0.4], |
| 24 | ], |
| 25 | symbols=["H", "C"], |
| 26 | ) |
| 27 | |
| 28 | centers = [ |
| 29 | [0, 0, 0], |
| 30 | [1 / 3, 1 / 3, 1 / 3], |
| 31 | [2 / 3, 2 / 3, 2 / 3], |
| 32 | ] |
| 33 | |
| 34 | soap_arguments = { |
| 35 | "n_max": 2, |
| 36 | "l_max": 2, |
| 37 | "r_cut": 2.0, |
| 38 | "sigma": 0.55, |
| 39 | "species": ["H", "C"], |
| 40 | "compression": {"mode": "off"}, |
| 41 | } |
| 42 | return [system, centers, soap_arguments] |
| 43 | |
| 44 | |
| 45 | def get_soap_gto_l_max_setup(): |
nothing calls this directly
no outgoing calls
no test coverage detected