[BO] section

2024 May 27th, updated

[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	0	If `0`, Gaussian process. The number of basis function.
`cdev`	float	0.001	Cutoff of deviation for standardization.
`dscrpt`	`FP`		Structure descriptor.
`max_select_bo`	int	0	Maximum number of selection.
`manual_select_bo`	int [int …]	`None`	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.

if decrpt is FP

CrySPY 1.3.0 or later

fppath and fp_rmin are obsolete.

Name	Value	Default	Description
`fp_rmax`	float	8.0	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	0.7	Only used with `dscrpt = FP`. Sigma parameter [Å] in Gaussian smearing function.

CrySPY 1.2.5 or earlyer

Name	Value	Default	Description
`fppath`	str	`None`	Only used with `dscrpt = FP`. Path of cal_fingerprint. If `None`, `fwpath` is automatically searched in your $PATH.
`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.