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.