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AiiDA plugin for the Aurora platform.

Project description

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aiida-aurora

AiiDA plugin for the Aurora project (autonomous robotic battery innovation platform). A collaboration between EPFL & Empa, within the BIG-MAP Stakeholder Initiative Call 2021-2023.

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
  • aiida_aurora/: The main source code of the plugin package
    • data/: A new DiffParameters data class, used as input to the DiffCalculation CalcJob class
    • calculations.py: A new DiffCalculation CalcJob class
    • cli.py: Extensions of the verdi data command line interface for the DiffParameters class
    • helpers.py: Helpers for setting up an AiiDA code for diff automatically
    • parsers.py: A new Parser for the DiffCalculation
  • docs/: A documentation template ready for publication on Read the Docs
  • examples/: An example of how to submit a calculation using this plugin
  • tests/: Basic regression tests using the pytest framework (submitting a calculation, ...). Install pip install -e .[testing] and run pytest.
  • .coveragerc: Configuration of coverage.py tool reporting which lines of your plugin are covered by tests
  • .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
  • MANIFEST.in: Configure non-Python files to be included for publication on PyPI
  • README.md: This file

Installation

pip install aiida-aurora
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins

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

The plugin also includes verdi commands to inspect its data types:

verdi data aurora list
verdi data aurora export <PK>

Development

git clone https://github.com/EmpaEconversion/aiida-aurora .
cd aiida-aurora
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

Acknowledgements

This project was supported by the Open Research Data Program of the ETH Board.

Contact

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