`aiida_lammps.parsers.parse_raw.final_data`#

Set of functions to parse the files containing the final variables printed by LAMMPS

Module Contents#

Read the yaml file with the global final data.

aiida_lammps.parsers.parse_raw.final_data.parse_final_data(filename: str | None = None, file_contents: str | None = None) → dict[source]#

Read the yaml file with the global final data.

The final iteration for each of computed variables is sotred into a yaml file which is then read and stored as a dictionary.

Parameters:

filename (str, optional) – name of the yaml file where the variables are stored, defaults to None
file_contents (str, optional) – contents of the yaml file where the variables are stored, defaults to None

Returns:

dictionary with the final compute variables

Return type:

dict