QChemDrone¶

class atomate2.qchem.drones.QChemDrone(**task_document_kwargs)[source]¶

Bases: AbstractDrone

A QChem drone to parse QChem outputs.

Parameters:: **task_document_kwargs – Additional keyword args passed to :obj: .TaskDoc.from_directory.

assimilate(path=None)[source]¶

Parse QChem output files and return the output document.

Parameters:: path (str pr Path or None) – Path to the directory containing mol.qout and other output files.
Returns:: A QChem task document
Return type:: TaskDocument

get_valid_paths(path)[source]¶

Get valid paths to assimilate.

Parameters:: path (tuple of (str, list of str, list of str)) – Input path as a tuple generated from os.walk, i.e., (parent, subdirs, files).
Returns:: A list of paths to assimilate.
Return type:: list of str