Source code for propertyestimator.backends.dask

A collection of property estimator compute backends which use dask as the distribution engine.
import importlib
import logging
import multiprocessing
import os
import shutil
import traceback

import dask
from dask import distributed
from dask_jobqueue import LSFCluster
from distributed import get_worker
from propertyestimator import unit

from .backends import PropertyEstimatorBackend, ComputeResources, QueueWorkerResources

class _Multiprocessor:
    """A temporary utility class which runs a given
    function in a separate process.

    def _wrapper(func, queue, args, kwargs):
        """A wrapper around the function to run in a separate
        process which sets up logging and handle any extra
        module loading.

        func: function
            The function to run in this process.
        queue: Queue
            The queue used to pass the results back
            to the parent process.
        args: tuple
            The args to pass to the function
        kwargs: dict
            The kwargs to pass to the function


            from propertyestimator.workflow.plugins import available_protocols

            # Each spun up worker doesn't automatically import
            # all of the modules which were imported in the main
            # launch script, and as such custom plugins will no
            # longer be registered. We re-import / register them
            # here.
            if 'available_protocols' in kwargs:

                protocols_to_import = kwargs.pop('available_protocols')

                for protocol_class in protocols_to_import:
                    module_name = '.'.join(protocol_class.split('.')[:-1])
                    class_name = protocol_class.split('.')[-1]

                    imported_module = importlib.import_module(module_name)
                    available_protocols[class_name] = getattr(imported_module, class_name)

            if 'logger_path' in kwargs:

                formatter = logging.Formatter(fmt='%(asctime)s.%(msecs)03d %(levelname)-8s %(message)s',

                logger_path = kwargs.pop('logger_path')

                logger = logging.getLogger()

                if not len(logger.handlers):
                    logger_handler = logging.FileHandler(logger_path)


            return_value = func(*args, **kwargs)
        except Exception as e:
            queue.put((e, e.__traceback__))

    def run(function, *args, **kwargs):
        """Runs a functions in its own process.

        function: function
            The function to run.
        args: Any
            The arguments to pass to the function.
        kwargs: Any
            The key word arguments to pass to the function.

            The result of the function

        import propertyestimator
        # An unpleasant way to ensure that codecov works correctly
        # when testing on travis.
        if hasattr(propertyestimator, '_called_from_test'):
            return function(*args, **kwargs)

        # queue = multiprocessing.Queue()
        manager = multiprocessing.Manager()
        queue = manager.Queue()
        target_args = [function, queue, args, kwargs]

        process = multiprocessing.Process(target=_Multiprocessor._wrapper, args=target_args)

        return_value = queue.get()

        if isinstance(return_value, tuple) and len(return_value) > 0 and isinstance(return_value[0], Exception):

            formatted_exception = traceback.format_exception(None, return_value[0], return_value[1])
  '{formatted_exception} {return_value[0]} {return_value[1]}')

            raise return_value

        return return_value

[docs]class BaseDaskBackend(PropertyEstimatorBackend): """A base `dask` backend class, which implements functionality which is common to all other `dask` based backends. """
[docs] def __init__(self, number_of_workers=1, resources_per_worker=ComputeResources()): """Constructs a new BaseDaskBackend object.""" super().__init__(number_of_workers, resources_per_worker) self._cluster = None self._client = None
def __del__(self): self.stop()
[docs] def start(self): self._client = distributed.Client(self._cluster, processes=False)
[docs] def stop(self): if self._client is not None: self._client.close() if self._cluster is not None: self._cluster.close() if os.path.isdir('dask-worker-space'): shutil.rmtree('dask-worker-space')
@staticmethod def _wrapped_function(function, *args, **kwargs): """A function which is wrapped around any function submitted via `submit_task`, which adds extra meta data to the args and kwargs (such as the compute resources available to the function) and may perform extra validation before the function is passed to `dask`. Parameters ---------- function: function The function which will be executed by dask. args: Any The list of args to pass to the function. kwargs: Any The list of kwargs to pass to the function. Returns ------- Any Returns the output of the function without modification, unless an uncaught exception is raised in which case a PropertyEstimatorException is returned. """ raise NotImplementedError()
[docs]class DaskLSFBackend(BaseDaskBackend): """A property estimator backend which uses a `dask_jobqueue` `LSFCluster` object to run calculations within an existing LSF queue. See Also -------- dask_jobqueue.LSFCluster """
[docs] def __init__(self, minimum_number_of_workers=1, maximum_number_of_workers=1, resources_per_worker=QueueWorkerResources(), queue_name='default', setup_script_commands=None, extra_script_options=None, adaptive_interval='10000ms', disable_nanny_process=False): """Constructs a new DaskLSFBackend object Parameters ---------- minimum_number_of_workers: int The minimum number of workers to request from the queue system. maximum_number_of_workers: int The maximum number of workers to request from the queue system. resources_per_worker: QueueWorkerResources The resources to request per worker. queue_name: str The name of the queue which the workers will be requested from. setup_script_commands: list of str A list of bash script commands to call within the queue submission script before the call to launch the dask worker. This may include activating a python environment, or loading an environment module extra_script_options: list of str A list of extra job specific options to include in the queue submission script. These will get added to the script header in the form #BSUB <extra_script_options[x]> adaptive_interval: str The interval between attempting to either scale up or down the cluster, of of the from 'XXXms'. disable_nanny_process: bool If true, dask workers will be started in `--no-nanny` mode. This is required if using multiprocessing code within submitted tasks. This has not been fully tested yet and my lead to stability issues with the workers. Examples -------- To create an LSF queueing compute backend which will attempt to spin up workers which have access to a single GPU. >>> # Create a resource object which will request a worker with >>> # one gpu which will stay alive for five hours. >>> from propertyestimator.backends import QueueWorkerResources >>> >>> resources = QueueWorkerResources(number_of_threads=1, >>> number_of_gpus=1, >>> preferred_gpu_toolkit=QueueWorkerResources.GPUToolkit.CUDA, >>> wallclock_time_limit='05:00') >>> >>> # Define the set of commands which will set up the correct environment >>> # for each of the workers. >>> setup_script_commands = [ >>> 'module load cuda/9.2', >>> ] >>> >>> # Define extra options to only run on certain node groups >>> extra_script_options = [ >>> '-m "ls-gpu lt-gpu"' >>> ] >>> >>> >>> # Create the backend which will adaptively try to spin up between one and >>> # ten workers with the requested resources depending on the calculation load. >>> from propertyestimator.backends import DaskLSFBackend >>> >>> lsf_backend = DaskLSFBackend(minimum_number_of_workers=1, >>> maximum_number_of_workers=10, >>> resources_per_worker=resources, >>> queue_name='gpuqueue', >>> setup_script_commands=setup_script_commands, >>> extra_script_options=extra_script_options) """ super().__init__(minimum_number_of_workers, resources_per_worker) assert isinstance(resources_per_worker, QueueWorkerResources) assert minimum_number_of_workers <= maximum_number_of_workers if resources_per_worker.number_of_gpus > 0: if resources_per_worker.preferred_gpu_toolkit == ComputeResources.GPUToolkit.OpenCL: raise ValueError('The OpenCL gpu backend is not currently supported.') if resources_per_worker.number_of_gpus > 1: raise ValueError('Only one GPU per worker is currently supported.') # For now we need to set this to some high number to ensure # jobs restarting because of workers being killed (due to # wall-clock time limits mainly) do not get terminated. This # should mostly be safe as we most wrap genuinely thrown # exceptions up as PropertyEstimatorExceptions and return these # gracefully (such that the task won't be marked as failed by # dask). dask.config.set({'distributed.scheduler.allowed-failures': 500}) # dask.config.set({'distributed.worker.daemon': False}) self._minimum_number_of_workers = minimum_number_of_workers self._maximum_number_of_workers = maximum_number_of_workers self._queue_name = queue_name self._setup_script_commands = setup_script_commands self._extra_script_options = extra_script_options self._adaptive_interval = adaptive_interval self._disable_nanny_process = disable_nanny_process
[docs] def start(self): from dask_jobqueue.lsf import lsf_detect_units, lsf_format_bytes_ceil requested_memory = self._resources_per_worker.per_thread_memory_limit memory_bytes = lsf_units = lsf_detect_units() memory_string = f'{lsf_format_bytes_ceil(memory_bytes, lsf_units=lsf_units)}{lsf_units.upper()}' job_extra = [] if self._resources_per_worker.number_of_gpus > 0: job_extra = [ '-gpu num={}:j_exclusive=yes:mode=shared:mps=no:'.format(self._resources_per_worker.number_of_gpus) ] if self._extra_script_options is not None: job_extra.extend(self._extra_script_options) extra = None if not self._disable_nanny_process else ['--no-nanny'] self._cluster = LSFCluster(queue=self._queue_name, cores=self._resources_per_worker.number_of_threads, walltime=self._resources_per_worker.wallclock_time_limit, memory=memory_string, mem=memory_bytes, job_extra=job_extra, env_extra=self._setup_script_commands, extra=extra, local_directory='dask-worker-space') # The very small target duration is an attempt to force dask to scale # based on the number of processing tasks per worker. self._cluster.adapt(minimum=self._minimum_number_of_workers, maximum=self._maximum_number_of_workers, interval=self._adaptive_interval, target_duration='0.00000000001s') super(DaskLSFBackend, self).start()
@staticmethod def _wrapped_function(function, *args, **kwargs): available_resources = kwargs['available_resources'] per_worker_logging = kwargs.pop('per_worker_logging') gpu_assignments = kwargs.pop('gpu_assignments') # Set up the logging per worker if the flag is set to True. if per_worker_logging: # Each worker should have its own log file. kwargs['logger_path'] = '{}.log'.format(get_worker().id) if available_resources.number_of_gpus > 0: worker_id = distributed.get_worker().id available_resources._gpu_device_indices = ('0' if worker_id not in gpu_assignments else gpu_assignments[worker_id])'Launching a job with access to GPUs {available_resources._gpu_device_indices}') return_value =, *args, **kwargs) return return_value # return function(*args, **kwargs)
[docs] def submit_task(self, function, *args, **kwargs): from propertyestimator.workflow.plugins import available_protocols key = kwargs.pop('key', None) protocols_to_import = [protocol_class.__module__ + '.' + protocol_class.__qualname__ for protocol_class in available_protocols.values()] return self._client.submit(DaskLSFBackend._wrapped_function, function, *args, available_resources=self._resources_per_worker, available_protocols=protocols_to_import, gpu_assignments={}, per_worker_logging=True, key=key)
[docs]class DaskLocalCluster(BaseDaskBackend): """A property estimator backend which uses a `dask` `LocalCluster` object to run calculations on a single machine. See Also -------- dask.LocalCluster """
[docs] def __init__(self, number_of_workers=1, resources_per_worker=ComputeResources()): """Constructs a new DaskLocalCluster""" super().__init__(number_of_workers, resources_per_worker) self._gpu_device_indices_by_worker = {} maximum_threads = multiprocessing.cpu_count() requested_threads = number_of_workers * resources_per_worker.number_of_threads if requested_threads > maximum_threads: raise ValueError('The total number of requested threads ({})is greater than is available on the' 'machine ({})'.format(requested_threads, maximum_threads)) if resources_per_worker.number_of_gpus > 0: if resources_per_worker.preferred_gpu_toolkit == ComputeResources.GPUToolkit.OpenCL: raise ValueError('The OpenCL gpu backend is not currently supported.') if resources_per_worker.number_of_gpus > 1: raise ValueError('Only one GPU per worker is currently supported.') visible_devices = os.environ.get('CUDA_VISIBLE_DEVICES') if visible_devices is None: raise ValueError('The CUDA_VISIBLE_DEVICES variable is empty.') gpu_device_indices = visible_devices.split(',') if len(gpu_device_indices) != number_of_workers: raise ValueError('The number of available GPUs {} must match ' 'the number of requested workers {}.')
[docs] def start(self): self._cluster = distributed.LocalCluster(self._number_of_workers, 1, processes=False) if self._resources_per_worker.number_of_gpus > 0: for index, worker in self._cluster.workers.items(): self._gpu_device_indices_by_worker[] = str(index) super(DaskLocalCluster, self).start()
@staticmethod def _wrapped_function(function, *args, **kwargs): available_resources = kwargs['available_resources'] gpu_assignments = kwargs.pop('gpu_assignments') if available_resources.number_of_gpus > 0: worker_id = distributed.get_worker().id available_resources._gpu_device_indices = gpu_assignments[worker_id]'Launching a job with access to GPUs {}'.format(gpu_assignments[worker_id])) return_value =, *args, **kwargs) return return_value # return function(*args, **kwargs)
[docs] def submit_task(self, function, *args, **kwargs): key = kwargs.pop('key', None) return self._client.submit(DaskLocalCluster._wrapped_function, function, *args, key=key, available_resources=self._resources_per_worker, gpu_assignments=self._gpu_device_indices_by_worker)