aimmd.distributed.pathsampling

This file contains top-level logic code to steer distributed (T)PS simulations.

Classes

Brain(model, workdir, storage, ...[, ...])	The Brain of the path sampling simulation.
BrainTask([interval])	Abstract base class for all `BrainTask`s.
PathChainSampler(workdir, mcstep_collection, ...)
SaveTask(storage, model, trainset[, ...])	Save the model and trainset at given interval (in steps) to storage.
StorageCheckpointTask(storage[, interval, ...])	Create checkpoints of the aimmd.Storage used in the TPS simulation.
TrainingTask(model, trainset)	Update trainingset and train model.