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

• .github/: Github Actions configuration
  • ci.yml: runs tests, checks test coverage and builds documentation at every new commit
  • publish-on-pypi.yml: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to the pypi_token secret of your github repository
• src/aiida_quantum_transport/: The main source code of the plugin package
  • data/: Custom data classes
  • calculations.py: Quantum Transport AiiDA calculation classes
  • cli.py: Custom verdi CLI commands
  • helpers.py: Helpers for setting up an AiiDA code
  • parsers.py: Custom parser classes
• docs/: The documentation of the plugin
• tests/: Basic regression tests using the pytest framework (submitting a calculation, ...). Install pip install -e .[testing] and run pytest.
  • conftest.py: Configuration of fixtures for pytest
• .gitignore: Telling git which files to ignore
• .pre-commit-config.yaml: Configuration of pre-commit hooks that sanitize coding style and check for syntax errors. Enable via pip install -e .[pre-commit] && pre-commit install
• .readthedocs.yml: Configuration of documentation build for Read the Docs
• LICENSE: License for your plugin
• README.md: This file
• pyproject.toml: Python package metadata for registration on PyPI and the AiiDA plugin registry (including entry points)

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

edan.bainglass@gmail.com