Iterative Base Class

Warning

This class is not designed for standalone use. Instead, it should be inherited by other classes.

class pydmqmc.methods.Iterative(system, parallel=False)

Bases: Method

Base class for iterative calculations.

Parameters:

systemSystem object

The predefined System to run the model with.

parallelbool, default False

Whether to use MPI to parallelize the calculation.

Attributes

is_reporter	Whether the current process is the designated reporter.
parallel	Whether this method is set up to run in parallel.
parallel_is_parent	Whether the current processor is the root if running in parallel.
parallel_rank	Rank of the current processor if running in parallel.
parallel_size	Number of processors if running in parallel.
ran_calculation	Whether or not the calculation has been run.
report	List of dictionaries with report values.
report_requirements	Dictionary of fulfilled requirements for each report value.
report_values	The list of values to be reported throughout the calculation.
system	The System object to which this method is applied.

Methods

do_report(itr_var_name, itr_var_value[, quiet])	Store information about the current iteration in self.report.
parse_method([method])	Parse the supplied string to return the corresponding function.
reset_rng([rng_seed])	Create a new psuedo-random number generator with the given seed.
run()	Ensure calculations are only run once.
save_data(report_basename[, index_quant, ...])	Save the iteration report to file.
setup(report_values)	Create structures for periodically reporting calculation state.

do_report(itr_var_name, itr_var_value, quiet=False)

Store information about the current iteration in self.report.

The iteration variable (that is, the variable being monotonically changed as the iteration progresses) must be supplied to provide context about the data being stored.

Only one process (the root, if in parallel) will actually execute this function.

Parameters:

itr_var_namestr

Name of the iteration variable as it should be recorded.

itr_var_valuefloat

Current value of the iteration variable.

quietbool, default False

Silence printing the current report. Report will still be saved internally.

parse_method(method='euler')

Parse the supplied string to return the corresponding function.

Expected call signature for each method is (func, x, y, dy) where func(x, y) = dx/dy.

Supported methods are:

• Forward Euler (euler)

• 4th Order Runge Kutta (rk4)

Parameters:

method{“euler”, “rk4”}

Desired integration method.

Returns:

callable

The associated function from pydmqmc.utils.integrators

reset_rng(rng_seed=None)

Create a new psuedo-random number generator with the given seed.

If running in parallel, each processor will have a unique seed based on the supplied rng_seed.

Parameters:

rng_seedint or array_like of ints, optional

Seed or sequence of seeds for the psuedo-random number generator. See numpy.random.default_rng(). If using MPI parallelization, each processor will have a unique seed based on this value.

run()

Ensure calculations are only run once.

This base method handles a flag to ensure run is only called once. Any other calculations must be defined by the child class.

save_data(report_basename, index_quant=None, report_filetype='csv', pickle_protocol=None)

Save the iteration report to file.

Parameters:

report_basenamestr

Base filename for saving the iteration report. Will automatically be combined with the extension specified by report_filetype.

index_quantstring, optional

Name of the quantity to put as the first column. Must be a key in the report.

report_filetypestr, default “csv”

File type (aka extension) with which to save the report. Supported types are:

• “csv” : comma-separated value file

• “txt” : text file (space-delimited)

• “pkl” : pickle file

pickle_protocolunt, optional

Protocol version to use if either filetype is “pkl”. If none, uses pickle’s default.

setup(report_values)

Create structures for periodically reporting calculation state.

This base method creates a data structure for reporting user-supplied values every iteration. Any other setup activities must be defined by the child class.

Parameters:

report_valueslist of strings

List of values to periodically report while performing the calculation. Each item must be recognized by the report_registry. The iteration variable will automatically be included.

property is_reporter

Whether the current process is the designated reporter.

This process creates the iteration report and writes it to both stdout and to file. If running in serial, the current process is always designated as the reporter.

property parallel

Whether this method is set up to run in parallel.

property parallel_is_parent

Whether the current processor is the root if running in parallel.

property parallel_rank

Rank of the current processor if running in parallel.

property parallel_size

Number of processors if running in parallel.

property ran_calculation

Whether or not the calculation has been run.

property report

List of dictionaries with report values.

property report_requirements

Dictionary of fulfilled requirements for each report value.

property report_values

The list of values to be reported throughout the calculation.

property system

The System object to which this method is applied.