Getting Started

Extension packages allow you to build new functionality on top of the NequIP framework, such as custom model architectures, custom data handling, or training procedures.

Entry Points Registration

The first step for any extension package is to register with the NequIP framework’s extension discovery system. Add the following to your pyproject.toml:

[project.entry-points."nequip.extension"]
init_always = "your_package_name"

When the NequIP framework is imported, it automatically discovers and loads all registered extensions (see nequip/__init__.py). This allows your extension to:

• Register custom data fields with register_fields()

• Register custom OmegaConf resolvers

• Perform any other initialization needed for your package

Your package’s __init__.py will be automatically imported whenever the NequIP framework is used, ensuring your extensions are always available.