spinguin.core.data_io#
This module contains functions for reading data from files and converting it into suitable formats.
- read_array(file_path: str, data_type: type) ndarray[source]#
Reads a .txt file where values are stored in a space-separated format and converts that into a NumPy array.
- Parameters:
file_path (str) – Path to the file to be read.
data_type (type) – Data type of the values to be read (e.g., float or str).
- Returns:
value_array – A NumPy array containing the values read from the file.
- Return type:
ndarray
- read_tensors(file_path: str) ndarray[source]#
Reads a file containing Cartesian interaction tensors (from quantum chemistry calculations) for each spin or spin pair.
The file should have the following format:
The first column is the index of the spin.
The subsequent columns represent the components of a 3x3 tensor.
This structure is repeated for each spin.
TODO: Input mahdollinen ilman nollatensoreita?
- Parameters:
file_path (str) – Path to the file containing the tensors.
- Returns:
tensors – A NumPy array containing the tensors.
- Return type:
ndarray
- read_xyz(file_path: str) ndarray[source]#
Reads a .xyz file where the first line specifies the number of atoms, the second line contains a comment, and the subsequent lines contain the atom symbols and Cartesian coordinates.
- Parameters:
file_path (str) – Path to the .xyz file to be read.
- Returns:
xyz – A NumPy array containing the atom symbols and Cartesian coordinates.
- Return type:
ndarray