This repository serves as a minimal template for nequip extension packages.
Its role is to provide the structure that can be used as the starting point of your nequip extension package.
This template should be used with reference to the developer docs for extension packages.
Examples of nequip extension packages that can be used as references include
- Allegro, an extension package that implements the strictly local equivariant model with excellent scalability for multirank molecular dynamics simulations.
- NequIP-LES, an extension of NequIP and Allegro that adds long-range electrostatics via the Latent Ewald Summation (LES) algorithm.
Although nequip uses the MIT License, this template does not include a license file.
Developers creating extension packages should add a license before releasing their projects.
Unless you have a reason for choosing something different, we recommend the MIT License or something similarly permissive like the Apache 2.0 or BSD 3-Clause licenses.
Extension package developers are invited to join us on the NequIP community chat server, which is hosted on the excellent Zulip software. Zulip is organized a little bit differently than chat software like Slack or Discord that you may be familiar with: please review their introduction before posting. Fill out the interest form for the NequIP community here.