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