anisoap 0.1.1

A package for computing anisotropic extensions to the SOAP formalism

AniSOAP

AniSOAP is a Python library for creating descriptors of chemical systems suitable for machine learning use. This project aims to extend the popular Smooth Overlap of Atomic Positions (SOAP) descriptors to coarse-grained systems consisting of aspherical particles with anisotropic interactions.

Warning!

While technically complete, AniSOAP is in beta mode, and subject to new changes regularly. Please use with caution as we iron out some of the finer details.

Documentation

Please read our latest documentation, containing examples and API usage here: https://anisoap.readthedocs.io/en/latest/

Installation

AniSOAP requires the Rust language. If you do not already have Rust installed, we recommend using the rustup tool, available here. To check that Rust is installed correctly, enter rustc --version in a command prompt and make sure it does not return an error.

The installation of the library for python use can be done simply with

pip install .

which installs all of AniSOAP's dependencies and AniSOAP itself. This installs the latest version of each dependency. If these results in conflict, you can use

pip install -r requirements.txt

to install all the dependencies with frozen versions, followed by pip install . to install AniSOAP itself. You can test the library itself using

pytest tests/.

Please contact the developers if some tests fail.

For developers:

Contributions are welcome! For more information, please see the guidelines.

Contributors

Thanks goes to all people that make AniSOAP possible: