deepmd.utils.update_sel

deepmd.utils.update_sel#

Attributes#

log

Classes#

BaseUpdateSel

Update the sel field in the descriptor.

Module Contents#

deepmd.utils.update_sel.log[source]#
class deepmd.utils.update_sel.BaseUpdateSel[source]#

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]][source]#
parse_auto_sel(sel) → bool[source]#
parse_auto_sel_ratio(sel)[source]#
wrap_up_4(xx)[source]#
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]][source]#

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][source]#
Abstractmethod:

get_min_nbor_dist(train_data: deepmd.utils.data_system.DeepmdDataSystem)[source]#