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.)