[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.
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.