mdsuite.transformations.test_trafos 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/

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Summary

class mdsuite.transformations.test_trafos.TestMultispecies(input_properties: Iterable, output_property)

Bases: MultiSpeciesTrafo

transformation for testing purposes only.

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

‘use’ all input properties, return array of 516.

class mdsuite.transformations.test_trafos.TestSingleSpecies(input_properties: Iterable, output_property)

Bases: SingleSpeciesTrafo

Wrap coordinates into the simulation box.

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

‘use’ all input properties, return array of 516.