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.

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

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.