Installation

Install the core package (which includes the provenance recorder and shared utilities) directly from PyPI:

pip install --upgrade node_graph_engine

Important

node-graph engine currently executes calculations locally only. Each engine interacts with the active AiiDA profile during runtime, so workflows must run on the same machine that hosts the AiiDA database.

node-graph engine ships adaptors for multiple workflow backends as optional extras. Install only the engines you plan to use:

# Install with Prefect support
pip install node_graph_engine[prefect]

# Install with Celery support
pip install node_graph_engine[celery]

The Celery extra bundles the ``redis`` Python client so you can follow the worker
setup in :ref:`engines-celery` without installing additional broker drivers. Swap the
dependency to match the broker you intend to use (for example RabbitMQ).

# Install with Dask support
pip install node_graph_engine[dask]

# Install with Parsl support
pip install node_graph_engine[parsl]

# Install with every engine adaptor
pip install node_graph_engine[engines]

You can also combine extras to tailor the installation, for example pip install node_graph_engine[prefect,parsl].

In addition to the engine adaptors, install the AiiDA core package to provide a database backend for provenance storage:

pip install aiida-core

Once the packages are available, create a local AiiDA profile (and the associated PostgreSQL database) using verdi presto. This command guides you through setting up all required services and can be rerun whenever you need to recreate the profile:

verdi presto

Follow the prompts to initialise the database and complete the profile configuration. The node-graph engine examples assume that this profile exists so that provenance can be recorded.