ParallelParameters

class ParallelParameters(processes_per_neb_image=None, processes_per_individual=None, processes_per_bias_point=None, processes_per_saddle_search=None)

Class for representing the parallel parameters for a calculation.

Parameters:

• processes_per_neb_image (int) – The number of processes that should be used to calculate each NEB image.
  Default: Automatically determine the number of processes that should be used to calculate a single configuration in parallel based upon the total number of MPI processes.

• processes_per_individual (int) – The number of processes that should be used to calculate each individual in the global optimization calculation.
  Default: Automatically determine the number of processes that should be used to calculate a single configuration in parallel based upon the total number of MPI processes.

• processes_per_bias_point (int) – The number of processes that should be used to calculate each bias point in an IVCurve calculation.
  Default: Automatically determine the number of processes that should be used to calculate a single configuration in parallel based upon the total number of MPI processes.

• processes_per_saddle_search (int) – The number of processes that should be used in each saddle search in an AKMC simulation.
  Default: 1

Note

The processes_per_neb_image argument can be set on the command line with the option --processes-per-neb-image=<number>. The number of processes per configuration specified on the command line takes precedence over the number specified in the constructor.

nlinfo()

Returns:

The nlinfo.

Return type:

dict

processesPerBiasPoint()

Returns:

The number of processes that should be used to calculate each bias point in an IVCurve calculation.

Return type:

int

processesPerIndividual()

Returns:

The number of processes to use per individual in the global optimization routines. A value of None means that the number will be determined automatically.

Return type:

int | None

processesPerNebImage()

Returns:

The number of processes to use per NEB image. A value of None means that the number will be determined automatically.

Return type:

int | None

processesPerSaddleSearch()

Returns:

The number of processes to use per saddle search in an AKMC simulation.

Return type:

int

classmethod processesPerXAlternatives()

Returns:

Options list of pairs (values, names).

Return type:

tuple

setProcessesPerNebImage(processes_per_neb_image)

Parameters:

processes_per_neb_image (int | None TYPE) – Set the number of processes to use per NEB image. A value of None means that the number will be determined automatically.

uniqueString()

Return a unique string representing the state of the object.