aiida_lammps.parsers.parse_raw.lammps_output

Set of functions to parse the unformatted output file from LAMMPS

Module Contents

Functions

parse_outputfile(→ Union[dict, dict])	Parse the lammps output file file, this is the redirected screen output.
_calculate_energy_tolerance(→ float)	Determine the energy tolerance found in the minimization step

aiida_lammps.parsers.parse_raw.lammps_output.parse_outputfile(filename: str | None = None, file_contents: str | None = None) → dict | dict

Parse the lammps output file file, this is the redirected screen output.

This will gather the time dependent data stored in the output file and stores it as a dictionary. It will also gather single quantities and stores them into a different dictionary.

Parameters:

• filename (str, optional) – name of the lammps output file, defaults to None

• file_contents (str, optional) – contents of the lammps output file, defaults to None

Returns:

dictionary with the time dependent data, dictionary with the global data

Return type:

dict

aiida_lammps.parsers.parse_raw.lammps_output._calculate_energy_tolerance(line: str) → float

Determine the energy tolerance found in the minimization step