mdsuite.transformations.integrated_heat_current module¶

MDSuite: A Zincwarecode package.

License¶

This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information¶

email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/

Citation¶

If you use this module please cite us with:

Summary¶

class mdsuite.transformations.integrated_heat_current.IntegratedHeatCurrent[source]¶

Bases: MultiSpeciesTrafo

Transformation to calculate the integrated heat current (positions * energies).

transform_batch(batch: Dict[str, Dict[str, Tensor]], carryover: Optional[Any] = None) → Tensor[source]¶

Do the actual transformation.

Parameters:

batch (dict) – The batch to be transformed. structure is {‘Species1’: {‘Property1’: tensordata, …}, …}
carryover (any) – if the transformation batching is only possible with carryover, this argument will provide it, see below.

Returns:

Either the transformed batch (tf.Tensor)
Or tuple of (<transformed batch>, <carryover>),
where the carryover can have any type.
The carryover will be used as the optional argument for the next batch