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A plugin for quantum transport calculations based on NEGF methods.

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edan-bainglass/aiida-quantum-transport

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aiida-quantum-transport

A plugin for quantum transport calculations based on NEGF methods.

This plugin is the default output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.

Repository contents

Features

Under development

Installation

pip install aiida-quantum-transport
verdi quicksetup
verdi plugin list aiida.calculations

Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:

verdi daemon start     # make sure the daemon is running
cd examples
./example_01.py        # run test calculation
verdi process list -a  # check record of calculation

Development

git clone https://github.com/edan-bainglass/aiida-quantum-transport .
cd aiida-quantum-transport
pip install --upgrade pip
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

See the developer guide for more information.

License

MIT

Contact

[email protected]

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A plugin for quantum transport calculations based on NEGF methods.

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