Set Info

setinfo:

type: dict

argument path: setinfo

nframes:

type: int

argument path: setinfo/nframes

Number of frames in this trajectory.

natoms:

type: int, optional, default: -1

argument path: setinfo/natoms

Number of atoms in each frame.

pos_type:

type: str

argument path: setinfo/pos_type

Type of atomic position input. Can be frac / cart / ase.

pbc:

type: list | bool

argument path: setinfo/pbc

The periodic condition for the structure, can bool or list of bool to specific x,y,z direction.

bandinfo:

type: dict, optional

argument path: setinfo/bandinfo

band_min:

type: int, optional, default: 0

argument path: setinfo/bandinfo/band_min

the minum band index for the training band window with respected to the correctly selected DFT bands.

important: before setting this tag you should make sure you have already exclude all the irrelevant in your training data.

This logic for band_min and max is based on the simple fact the total number TB bands > the bands you care.

band_max:

type: int | NoneType, optional, default: None

argument path: setinfo/bandinfo/band_max

The maxmum band index for training band window

emin:

type: float | NoneType, optional, default: None

argument path: setinfo/bandinfo/emin

the minmum energy window, 0 meand the min value of the band at index band_min

emax:

type: float | NoneType, optional, default: None

argument path: setinfo/bandinfo/emax

the max energy window, emax value is respect to the min value of the band at index band_min