QCInputSet¶

class atomate2.qchem.sets.base.QCInputSet(qcinput, optional_files=None)[source]¶

Bases: InputSet

A class to represent a QChem input file as a QChem InputSet.

Parameters:

qcinput (QCInput) – A QCInput object
optional_files (dict | None) – Any other optional input files supplied as a dict of {filename: object}. The objects should follow standard pymatgen conventions in implementing an as_dict() and from_dict() method.

write_input(directory, overwrite=True)[source]¶

Write QChem input file to directory.

Parameters:

directory (str | Path) – Directory to write input files to.
overwrite (bool) – Whether to overwrite an input file if it already exists.

Return type:

None

static from_directory(directory, optional_files=None)[source]¶

Load a set of QChem inputs from a directory.

Parameters:

directory (str | Path) – Directory to read QChem inputs from.
optional_files (dict | None) – Optional files to read in as well as a dict of {filename: Object class}. Object class must have a static/class method from_file

Return type:

QCInputSet