irradiapy.io.lammpslogreader module

Class to read LAMMPS log files.

class irradiapy.io.lammpslogreader.LAMMPSLogReader(log_path)[source]

Bases: object

Class to read LAMMPS log files.

Parameters:: log_path (Path) – The path to the LAMMPS log file.
Yields:: Generator[dict[str, Any], None, None] – A dictionary containing the thermo data.

Note

This generator yields a dictionary with a single key for the thermo data, this ensures compatibility if this reader is extended to read more data in the future.

data: dict

get_pka_data()[source]

Extract PKA data if exists.

Return type:: defaultdict

log_path: Path

thermo: NDArray[float64]