mdsuite.calculators.green_kubo_self_diffusion_coefficients 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¶

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Summary¶

Module for the computation of diffusion coefficients using the Green-Kubo approach.

class mdsuite.calculators.green_kubo_self_diffusion_coefficients.Args(data_range: int, correlation_time: int, atom_selection: <numpy.lib.index_tricks.IndexExpression object at 0x7f811e5ba760>, tau_values: <numpy.lib.index_tricks.IndexExpression object at 0x7f811e5ba760>, molecules: bool, species: list, integration_range: int)[source]¶

Bases: object

Data class for the saved properties.

atom_selection: <numpy.lib.index_tricks.IndexExpression object at 0x7f811e5ba760>¶

correlation_time: int¶

data_range: int¶

integration_range: int¶

molecules: bool¶

species: list¶

tau_values: <numpy.lib.index_tricks.IndexExpression object at 0x7f811e5ba760>¶

class mdsuite.calculators.green_kubo_self_diffusion_coefficients.GreenKuboDiffusionCoefficients(**kwargs)[source]¶

Bases: TrajectoryCalculator, ABC

Class for the Green-Kubo diffusion coefficient implementation .. attribute:: experiment

Experiment class to call from

type:

object

species¶

Which species to perform the analysis on

Type:: list

x_label¶

X label of the tensor_values when plotted

Type:: str

y_label¶

Y label of the tensor_values when plotted

Type:: str

analysis_name¶

Name of the analysis

Type:: str

loaded_property¶

Property loaded from the database_path for the analysis.

Type:: str