Airflow Provider for AiiDA

⚠️ DEVELOPMENT STATUS ⚠️

This package is currently under active development and should be considered experimental.

• The API is unstable and subject to change without notice
• Breaking changes may occur between versions
• Features may be incomplete or contain bugs
• No guarantees are provided regarding functionality, stability, or backwards compatibility
• Not recommended for production use at this time

Use at your own risk. Contributions and feedback are welcome!

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Installation

For now we only support Python 3.11.

pip install .

Development

For project management we use hatch.

Run tests

# Runs all tests
hatch test
 # Runs test_calcjob test
hatch run test:run tests/operators/test_calcjob.py

Run formatting

hatch fmt

Create a dev environment

# Only project dependencies
hatch shell
# Including test dependencies
hatch -e test shell

The webserver can be accessed on http://localhost:8080 The authentication information are written in $AIRFLOW_HOME/simple_auth_manager_passwords.json.generated You can access the plugin http://localhost:8080/plugins/aiida/dashboard

Production

For production runs we use the fixed list of

pip install "apache-airflow==3.1.0" --constraint "https://raw.githubusercontent.com/apache/airflow/constraints-3.1.0/constraints-3.11.txt"