pymatgen.io.xtb.outputs module

Parsers for XTB output files and directories

class CRESTOutput(output_filename, path='.')[source]

Bases: MSONable

Class to parse CREST output files

Assumes runtype is iMTD-GC [default]

Parameters:

output_filename (str) – Filename to parse
path (str) – Path to directory including output_filename and all other xtb output files (crest_best.xyz, etc.)