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typing

Module for type hints.

This module provides type hints for various data structures used throughout the quansino package. These type hints help ensure type safety and improve code readability by clearly defining the expected data types and structures.

Examples:

from quansino.typing import Positions, Forces, Cell

positions: Positions = np.zeros((100, 3))
forces: Forces = np.random.random((100, 3))
cell: Cell = np.eye(3) * 10.0

AtomicNumbers module-attribute 

AtomicNumbers = ndarray[tuple[int], dtype[integer]]

Type hint for an array of atomic numbers.

Cell module-attribute 

Cell = ndarray[tuple[3, 3], dtype[floating]]

Type hint for a 3x3 array of floating point numbers representing a cell.

Center module-attribute 

Center = list[float] | tuple[float] | ndarray[tuple[3], dtype[floating]]

Type hint for a 3D center point.

Connectivity module-attribute 

Connectivity = ndarray[tuple[int, int], dtype[integer]]

Type hint for an array of integer pairs representing atom connectivity.

Displacement module-attribute 

Displacement = ndarray[tuple[3], dtype[floating]]

Type hint for a 3D displacement vector.

Forces module-attribute 

Forces = ndarray[tuple[int, 3], dtype[floating]]

Type hint for an array of 3D force vectors.

IntegerArray module-attribute 

IntegerArray = list[int] | tuple[int] | ndarray[tuple[int], dtype[integer]]

Type hint for an array of integers.

Masses module-attribute 

Masses = ndarray[tuple[int], dtype[floating]] | ndarray[tuple[int, 3], dtype[floating]]

Type hint for an array of masses.

Positions module-attribute 

Positions = ndarray[tuple[int, 3], dtype[floating]]

Type hint for an array of 3D positions.

Strain module-attribute 

Strain = ndarray[tuple[6], dtype[floating]]

Type hint for a 6-element array of floating point numbers representing a strain tensor.

Stress module-attribute 

Stress = ndarray[tuple[6], dtype[floating]]

Type hint for a 6-element array of floating point numbers representing a stress tensor.

Velocities module-attribute 

Velocities = ndarray[tuple[int, 3], dtype[floating]]

Type hint for an array of 3D velocities.