BaseQCMaker

class atomate2.qchem.jobs.base.BaseQCMaker(name='base qchem job', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_qchem_kwargs=<factory>, run_qchem_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, task_type=None)

Bases: Maker

Base QChem job maker.

Parameters:

• name (str) – The job name.

• input_set_generator (.QChemInputGenerator) – A generator used to make the input set.

• write_input_set_kwargs (dict) – Keyword arguments that will get passed to write_qchem_input_set.

• copy_qchem_kwargs (dict) – Keyword arguments that will get passed to copy_qchem_outputs.

• run_qchem_kwargs (dict) – Keyword arguments that will get passed to run_qchem.

• task_document_kwargs (dict) – Keyword arguments that will get passed to TaskDoc.from_directory.

• stop_children_kwargs (dict) – Keyword arguments that will get passed to should_stop_children.

• write_additional_data (dict) – Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the “.” character which is typically used to denote file extensions. To avoid this, use the “:” character, which will automatically be converted to “.”. E.g. {"my_file:txt": "contents of the file"}.

• task_type (str | None)

make(molecule, prev_dir=None, prev_qchem_dir=None)

Run a QChem calculation.

Parameters:

• molecule (Molecule) – A pymatgen molecule object.

• prev_dir (str or Path or None) – A previous calculation directory to copy output files from.

• (deprecated) (prev_qchem_dir) – A previous QChem calculation directory to copy output files from.

• prev_qchem_dir (str | Path | None)

Return type:

Response