[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.