graph2mat.BasisConfiguration
- class graph2mat.BasisConfiguration(point_types: ndarray, positions: ndarray, basis: Sequence[PointBasis], cell: ndarray | None = None, pbc: tuple | None = None, matrix: BasisMatrix | None = None, weight: float = 1.0, config_type: str | None = 'Default', metadata: Dict[str, Any] | None = None)[source]
Bases:
object
Container class to store all the information of an example.
Stores a distribution of points in space, with associated basis functions. Optionally, it can also store an associated matrix.
In a typical case, your configurations will contain the matrix as a label for training, validating or testing. When doing inference, the configurations will not have an associated matrix, since the matrix is what you are trying to calculate.
This is a
dataclasses.dataclass
. It is purely a container for the information of one example in your dataset.- Parameters:
point_types (numpy.ndarray) – Shape (n_points,). The type of each point. Each type can be either a string or an integer, and it should be the type key of a
PointBasis
object in thebasis
list.positions (numpy.ndarray) – Shape (n_points, 3). The positions of each point in cartesian coordinates.
basis (Sequence[graph2mat.core.data.basis.PointBasis]) – List of
PointBasis
objects for types that are (possibly) present in the system.cell (numpy.ndarray | None) – Shape (3, 3). The cell vectors that delimit the system, in cartesian coordinates.
pbc (tuple | None) – Shape (3,). Whether the system is periodic in each cell direction.
matrix (graph2mat.core.data.matrices.basis_matrix.BasisMatrix | None) –
The matrix associated to the configuration.
It can be a numpy or scipy sparse matrix, which will be converted to a BasisMatrix object.
weight (float) – The weight of the configuration in the loss.
config_type (str | None) – A string that indicates the type of configuration.
metadata (Dict[str, Any] | None) – A dictionary with additional metadata related to the configuration.
Methods
Converts the configuration to a sisl Geometry.
Attributes
Shape (3, 3).
A string that indicates the type of configuration.
The matrix associated to the configuration.
A dictionary with additional metadata related to the configuration.
Shape (3,).
The weight of the configuration in the loss.
Shape (n_points,).
Shape (n_points, 3).
List of
PointBasis
objects for types that are (possibly) present in the system.- basis: Sequence[PointBasis]
List of
PointBasis
objects for types that are (possibly) present in the system.
- cell: ndarray | None = None
Shape (3, 3). The cell vectors that delimit the system, in cartesian coordinates.
- matrix: BasisMatrix | None = None
The matrix associated to the configuration.
- metadata: Dict[str, Any] | None = None
A dictionary with additional metadata related to the configuration.
- point_types: ndarray
Shape (n_points,). The type of each point. Each type can be either a string or an integer, and it should be the type key of a
PointBasis
object in thebasis
list.