A plugin for quantum transport calculations based on NEGF methods.
Project description
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 configurationci.yml
: runs tests, checks test coverage and builds documentation at every new commitpublish-on-pypi.yml
: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to thepypi_token
secret of your github repository
src/aiida_quantum_transport/
: The main source code of the plugin packagedata/
: Custom data classescalculations.py
: Quantum Transport AiiDA calculation classescli.py
: Customverdi
CLI commandshelpers.py
: Helpers for setting up an AiiDA codeparsers.py
: Custom parser classes
docs/
: The documentation of the plugintests/
: Basic regression tests using the pytest framework (submitting a calculation, ...). Installpip install -e .[testing]
and runpytest
.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 viapip install -e .[pre-commit] && pre-commit install
.readthedocs.yml
: Configuration of documentation build for Read the DocsLICENSE
: License for your pluginREADME.md
: This filepyproject.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
Project details
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