deepmd.utils.neighbor_stat
Module Contents
Classes
Abstract base class for getting training data information. |
Attributes
- class deepmd.utils.neighbor_stat.NeighborStat(ntypes: int, rcut: float, mixed_type: bool = False)[source]
Bases:
abc.ABC
Abstract base class for getting training data information.
It loads data from DeepmdData object, and measures the data info, including neareest nbor distance between atoms, max nbor size of atoms and the output data range of the environment matrix.
- Parameters:
- get_stat(data: deepmd.utils.data_system.DeepmdDataSystem) Tuple[float, numpy.ndarray] [source]
Get the data statistics of the training data, including nearest nbor distance between atoms, max nbor size of atoms.
- Parameters:
- data
Class for manipulating many data systems. It is implemented with the help of DeepmdData.
- Returns:
min_nbor_dist
The nearest distance between neighbor atoms
max_nbor_size
An array with ntypes integers, denotes the actual achieved max sel
- abstract iterator(data: deepmd.utils.data_system.DeepmdDataSystem) Iterator[Tuple[numpy.ndarray, float, str]] [source]
Abstract method for producing data.
- Yields:
- mn
np.ndarray
The maximal number of neighbors
- dt
float
The squared minimal distance between two atoms
- jj
str
The directory of the data system
- mn