pymatgen.io.qchem.outputs module

class QCOutput(filename)[source]

Bases: monty.json.MSONable

Class to parse QChem output files.

Parameters

filename (str) – Filename to parse

as_dict()[source]

A JSON serializable dict representation of an object.

static multiple_outputs_from_file(cls, 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

check_for_structure_changes(mol1, mol2)[source]