mdsuite.utils package

Subpackages

• mdsuite.utils.tensor_flow package
  • Submodules
    • mdsuite.utils.tensor_flow.helpers module
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    • mdsuite.utils.tensor_flow.layers module
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  • Module contents
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    • Summary

Submodules

• mdsuite.utils.calculator_helper_methods module
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• mdsuite.utils.config module
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• mdsuite.utils.constants module
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• mdsuite.utils.database module
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• mdsuite.utils.exceptions module
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• mdsuite.utils.helpers module
• mdsuite.utils.linalg module
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• mdsuite.utils.meta_functions module
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• mdsuite.utils.molecule module
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• mdsuite.utils.neighbour_list module
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• mdsuite.utils.report_computer_characteristics module
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• mdsuite.utils.scale_functions module
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• mdsuite.utils.testing module
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• mdsuite.utils.units module
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Module contents

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.utils.Colour

Bases: object

Collection of colours that are used by MDSuite

Names generated by https://www.htmlcsscolor.com

MULBERRY = '#BC5090'

ORANGE = '#BC5090'

PAUA = '#2E294E'

PRUSSIAN_BLUE = '#003F5C'

class mdsuite.utils.Units(time: float, length: float, energy: float, NkTV2p: float, boltzmann: float, temperature: float, pressure: float, avogadro: float = 6.02214076e+23, elementary_charge: float = 1.602176634e-19)

Bases: object

Dataclass for the units.

NkTV2p: float

avogadro: float = 6.02214076e+23

boltzmann: float

elementary_charge: float = 1.602176634e-19

energy: float

length: float

pressure: float

temperature: float

time: float

property volume: float

Get the volume factor