aiida_lammps.parsers.parse_raw.lammps_output

Set of functions to parse the unformatted output file from LAMMPS

Module Contents

Functions

parse_outputfile

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

API

aiida_lammps.parsers.parse_raw.lammps_output.parse_outputfile(filename: Optional[str] = None, file_contents: Optional[str] = None) → Union[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