PESScanMaker

class atomate2.qchem.jobs.core.PESScanMaker(name='PES scan', 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)[source]

Bases: BaseQCMaker

Maker for a PES Scan job.

Maker to create a QChem job which perform a potential energy surface scan by varying bond lengths, angles, and/or dihedral angles in a molecule.

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 TaskDocument.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)