Allegro is an open-source Python library for building highly scalable and accurate equivariant deep learning interatomic potentials, often used in materials science and molecular dynamics. It is currently at version 0.8.2 and sees active development with frequent minor releases and occasional breaking changes in major versions.
pip install nequip-allegroVerified import paths — ran on the pinned version, not inferred.
This quickstart demonstrates how to programmatically define and instantiate a basic `AllegroModel` instance. It sets up a minimal configuration dictionary and passes it to the `AllegroModel` constructor. Note that this only builds the model architecture; training or inference requires additional steps using the NequIP framework, including data loading and graph creation.
Replace `AllegroEnergyModel(...)` with `AllegroModel(..., do_derivatives=False)`.
Always check the `nequip-allegro` release notes (e.g., `minimum nequip version is v0.17.0` for Allegro 0.8.2) and install the specified `nequip` version using `pip install nequip==X.Y.Z` before or alongside `nequip-allegro`.
Refer to the official Allegro documentation for the updated method of integrating custom Triton TP kernels, or revert to versions <0.6.0 if custom kernels are critical and unmigrated.
Consult the 'CuEquivariance Acceleration' section in the official Allegro documentation for detailed instructions on configuring your NequIP training pipeline to leverage CuEquivariance.
Use `from allegro.model import AllegroModel` and set `do_derivatives=False` in its constructor if you need an energy-only model: `AllegroModel(..., do_derivatives=False)`.
Uninstall existing `nequip` and `nequip-allegro` and reinstall `nequip` with the required version, then `nequip-allegro`. For example, for Allegro 0.8.2, run `pip uninstall nequip nequip-allegro` then `pip install nequip>=0.17.0` followed by `pip install nequip-allegro`.
Ensure `nequip-allegro` is installed by running `pip install nequip-allegro`. Verify the import statement `from allegro.model import AllegroModel` is correct and matches the official documentation.