pymatgen.io.qchem.outputs module

Parsers for Qchem output files.

class QCOutput(filename)

Bases: monty.json.MSONable

Class to parse QChem output files.

Parameters

filename (str) – Filename to parse

as_dict()

Returns

MSONAble dict.

static multiple_outputs_from_file(cls, filename, keep_sub_files=True)

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