aimmd.distributed.pathsampling

aimmd.distributed.pathsampling#

This file is part of AIMMD.

AIMMD is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

AIMMD is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with AIMMD. If not, see <https://www.gnu.org/licenses/>.

Classes

Brain(model, workdir, storage, ...[, ...])

The Brain of the path sampling simulation.

BrainTask([interval])

Abstract base class for all `BrainTask`s.

DensityCollectionTask(model[, ...])

Perform density collection and update the estimate as requested.

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.