[BO] section

[BO] section is required only if you use BO (algo = BO)

NameValueDefaultDescription
nselect_bointThe number of structures to be selected at once.
scoreTS, EI, PIAcquisition function.
num_rand_basisintIf 0, Gaussian process. The number of basis function.
cdevfloat0.001Cutoff of deviation for standardization.
dscrptFPDescriptor for structures.
fppathstr, NoneNoneOnly used with dscrpt = FP. Path of cal_fingerprint.
fp_rminfloat0.5Only used with dscrpt = FP. Minimum cutoff of r in fingerprint.
fp_rmaxfloat5.0Only used with dscrpt = FP. Maximum cutoff of r in fingerprint.
fp_npointsint20Only used with dscrpt = FP. Number of discretized points for each pair in fingerprint.
fp_sigmafloat1.0Only used with dscrpt = FP. Sigma parameter [Å] in Gaussian smearing function.
max_select_boint0Maximum number of selection.
manual_select_boint [int …][]Structure IDs to be selected manually.
emax_bofloatNoneUpper limit of energy in BO.
emin_bofloatNoneLower limit of energy in BO.