pymatgen.io.qchem_io.outputs module

class QCOutput(filename)[source]

Bases: monty.json.MSONable

Data in a single QChem Calculations

Parameters:filename (str) – OUTCAR filename to parse.
static multiple_outputs_from_file(filename, keep_sub_files=True)[source]

Parses a QChem output file with multiple calculations 1.) Seperates the output into sub-files

e.g. qcout -> qcout.0, qcout.1, qcout.2 … qcout.N a.) Find delimeter for multiple calcualtions b.) Make seperate output sub-files

2.) Creates seperate QCCalcs for each one from the sub-files