queens.drivers package#

Drivers.

Modules for calling external simulation software.

Submodules#

queens.drivers.driver module#

QUEENS driver module base class.

class Driver(parameters, files_to_copy=None)[source]#

Bases: object

Abstract base class for drivers in QUEENS.

parameters#

Parameters object

Type:

Parameters

files_to_copy#

files or directories to copy to experiment_dir

Type:

list

abstract run(sample, job_id, num_procs, experiment_dir, experiment_name)[source]#

Abstract method for driver run.

Parameters:

  • sample (dict) – Dict containing sample

  • job_id (int) – Job ID

  • num_procs (int) – number of processors

  • experiment_name (str) – name of QUEENS experiment.

  • experiment_dir (Path) – Path to QUEENS experiment directory.

Returns:

Result and potentially the gradient

queens.drivers.fourc_driver module#

Driver to run 4C.

class FourcDriver(parameters, input_templates, executable, files_to_copy=None, data_processor=None, gradient_data_processor=None, post_processor='', post_options='', mpi_cmd='/usr/bin/mpirun --bind-to none')[source]#

Bases: JobscriptDriver

Driver to run 4C.

queens.drivers.function_driver module#

Function Driver.

class FunctionDriver(parameters, function, external_python_module_function=None)[source]#

Bases: Driver

Driver to run an python function.

function#

Function to evaluate.

Type:

function

function_requires_job_id#

True if function requires job_id

Type:

bool

static function_wrapper(function)[source]#

Wrap the function to be used.

This wrapper calls the function by a kwargs dict only and reshapes the output as needed. This way if called in a pool, the reshaping is also done by the workers.

Parameters:

function (function) – Function to be wrapped

Returns:

reshaped_output_function (function) – Wrapped function

run(sample, job_id, num_procs, experiment_dir, experiment_name)[source]#

Run the driver.

Parameters:

  • sample (dict) – Dict containing sample

  • job_id (int) – Job ID

  • num_procs (int) – number of processors

  • experiment_name (str) – name of QUEENS experiment.

  • experiment_dir (Path) – Path to QUEENS experiment directory.

Returns:

Result and potentially the gradient

queens.drivers.jobscript_driver module#

Driver to run a jobscript.

class JobOptions(job_dir: Path, output_dir: Path, output_file: Path, job_id: int, num_procs: int, experiment_dir: Path, experiment_name: str, input_files: dict)[source]#

Bases: object

Dataclass for job options.

All the attributes of this dataclass can be injected into input and jobscript files. The input files dictionary will be flattened, such that the input files are injected by their key.

add_data_and_to_dict(additional_data)[source]#

Add additional options to the job options dict.

Parameters:

additional_data (dict) – Additional data to combine with the job options.

Returns:

dict – Dict combining the job options and the additional data.

experiment_dir: Path#
experiment_name: str#
input_files: dict#
job_dir: Path#
job_id: int#
num_procs: int#
output_dir: Path#
output_file: Path#
to_dict()[source]#

Create a job options dict.

Returns:

dict – Dict containing all the data.

class JobscriptDriver(parameters, input_templates, jobscript_template, executable, files_to_copy=None, data_processor=None, gradient_data_processor=None, jobscript_file_name='jobscript.sh', extra_options=None, raise_error_on_jobscript_failure=True)[source]#

Bases: Driver

Driver to run an executable with a jobscript.

input_templates#

Read in simulation input template as string.

Type:

Path

data_processor#

Instance of data processor class.

Type:

obj

gradient_data_processor#

Instance of data processor class for gradient data.

Type:

obj

jobscript_template#

Read-in jobscript template.

Type:

str

jobscript_options#

Dictionary containing jobscript options.

Type:

dict

jobscript_file_name#

Jobscript file name (default: ‘jobscript.sh’).

Type:

str

raise_error_on_jobscript_failure#

Whether to raise an error for a non-zero jobscript exit code.

Type:

bool

static create_input_templates_dict(input_templates)[source]#

Cast input templates into a dict.

Parameters:

input_templates (str, Path, dict) – Input template(s).

Returns:

dict – Dict containing input file names and template paths.

static get_read_in_jobscript_template(jobscript_template)[source]#

Get the jobscript template contents.

If the provided jobscript template is a Path or a string of a path and a valid file, the corresponding file is read.

Parameters:

jobscript_template (str, Path) – Path to jobscript template or read-in jobscript template.

Returns:

str – Read-in jobscript template

prepare_input_files(sample_dict, experiment_dir, input_files)[source]#

Prepare and parse data to input files.

Parameters:

  • sample_dict (dict) – Dict containing sample.

  • experiment_dir (Path) – Path to QUEENS experiment directory.

  • input_files (dict) – Dict with name and path of the input file(s).

run(sample, job_id, num_procs, experiment_dir, experiment_name)[source]#

Run the driver.

Parameters:

  • sample (dict) – Dict containing sample.

  • job_id (int) – Job ID.

  • num_procs (int) – Number of processors.

  • experiment_dir (Path) – Path to QUEENS experiment directory.

  • experiment_name (str) – Name of QUEENS experiment.

Returns:

Result and potentially the gradient.

queens.drivers.mpi_driver module#

Convenience wrapper around Jobscript Driver.

class MpiDriver(parameters, input_templates, executable, files_to_copy=None, data_processor=None, gradient_data_processor=None, mpi_cmd='/usr/bin/mpirun --bind-to none')[source]#

Bases: JobscriptDriver

Driver to run a generic MPI run.