cersonsky-lab / AniSOAP

Library for computing anisotropy extension to SOAP descriptors
Apache License 2.0
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AniSOAP

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.

Installation

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

pip install .

The code is currently still being developed. To make sure that your version behaves properly, please run the internal tests from the main directory with

pytest tests/.

Please contact the developers if some tests fail.

Dependencies

Before installing anisoap, please make sure you have at least the following packages installed:

For developers:

Please run pytest and check that all tests pass before pushing new changes to the main branch with

pytest tests/.

Contributors

Thanks goes to all people that make AniSOAP possible: