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]
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

build_MoleculeGraph(molecule, edges=None)[source]
edges_from_babel(molecule)[source]
is_isomorphic(graph1, graph2)[source]