[BO] section
[BO] section is required only if you use BO (algo = BO
)
Name | Value | Default | Description |
---|---|---|---|
nselect_bo | int | The number of structures to be selected at once. | |
score | TS , EI , PI | Acquisition function. | |
num_rand_basis | int | If 0 , Gaussian process. The number of basis function. | |
cdev | float | 0.001 | Cutoff of deviation for standardization. |
dscrpt | FP | Descriptor for structures. | |
fppath | str, None | None | Only used with dscrpt = FP . Path of cal_fingerprint. |
fp_rmin | float | 0.5 | Only used with dscrpt = FP . Minimum cutoff of r in fingerprint. |
fp_rmax | float | 5.0 | Only used with dscrpt = FP . Maximum cutoff of r in fingerprint. |
fp_npoints | int | 20 | Only used with dscrpt = FP . Number of discretized points for each pair in fingerprint. |
fp_sigma | float | 1.0 | Only used with dscrpt = FP . Sigma parameter [Å] in Gaussian smearing function. |
max_select_bo | int | 0 | Maximum number of selection. |
manual_select_bo | int [int …] | [] | Structure IDs to be selected manually. |
emax_bo | float | None | Upper limit of energy in BO. |
emin_bo | float | None | Lower limit of energy in BO. |