irradiapy.io.lammpsreader module

This module contains the LAMMPSReader class.

class irradiapy.io.lammpsreader.LAMMPSReader(file_path, encoding='utf-8')

Bases: object

A class to read data from a LAMMPS dump file.

Note

Assumed orthogonal simulation box.

Variables:

• file_path (Path) – The path to the LAMMPS dump file.

• encoding (str, optional (default="utf-8")) – The file encoding.

Yields:

dict[str, Any] – A dictionary containing the timestep data with keys: ‘time’ (optional), ‘timestep’, ‘boundary’, ‘xlo’, ‘xhi’, ‘ylo’, ‘yhi’, ‘zlo’, ‘zhi’, and ‘atoms’ (as a numpy structured array).

close()

Close the file associated with this reader.

Return type:

None

encoding: str = 'utf-8'

file_path: Path