deepmd.utils.update_sel

Attributes

log

Classes

BaseUpdateSel

Update the sel field in the descriptor.

Module Contents

deepmd.utils.update_sel.log

class deepmd.utils.update_sel.BaseUpdateSel

Bases: abc.ABC

Update the sel field in the descriptor.

update_one_sel(train_data: deepmd.utils.data_system.DeepmdDataSystem, type_map: List[str] | None, rcut: float, sel: int | List[int] | str, mixed_type: bool = False) → Tuple[float, List[int]]

parse_auto_sel(sel)

parse_auto_sel_ratio(sel)

wrap_up_4(xx)

get_nbor_stat(train_data: deepmd.utils.data_system.DeepmdDataSystem, type_map: List[str] | None, rcut: float, mixed_type: bool = False) → Tuple[float, int | List[int]]

Get the neighbor statistics of the data.

Parameters:

train_dataDeepmdDataSystem

The training data.

type_mapOptional[List[str]]

The type map.

rcutfloat

The cutoff radius.

mixed_typebool, optional

Whether to mix the types.

Returns:

min_nbor_distfloat

The minimum neighbor distance.

max_nbor_sizeList[int]

The maximum neighbor size.

property neighbor_stat: Type[deepmd.utils.neighbor_stat.NeighborStat]

Abstractmethod:

get_min_nbor_dist(train_data: deepmd.utils.data_system.DeepmdDataSystem)