Arkane ESS factory

arkane.ess.factory.register_ess_adapter(ess: str, ess_class: Type[ESSAdapter]) → None

A register for the ESS adapters.

Parameters:

  • ess – A string representation for an ESS adapter.

  • ess_class – The ESS adapter class.

Raises:

TypeError – If ess_class is not an ESSAdapter instance.

arkane.ess.factory.ess_factory(fullpath: str, check_for_errors: bool = True, scratch_directory: Optional[str] = None) → Type[ESSAdapter]

A factory generating the ESS adapter corresponding to ess_adapter. Given a path to the log file of a QM software, determine whether it is Gaussian, Molpro, Orca, Psi4, QChem, or TeraChem.

Parameters:

  • fullpath (str) – The disk location of the output file of interest.

  • check_for_errors (bool) – Boolean indicating whether to check the QM log for common errors before parsing relevant information.

Returns:

The requested ESSAdapter child, initialized with the respective arguments.

Return type:

Type[ESSAdapter]