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.
Before installing anisoap, please make sure you have at least the following packages installed:
- python (3.9 or 3.10)
- numpy (1.13 or higher)
- scipy (1.4.0 or higher)
- ASE (3.18 or higher)
- math
- metatensor
- rascaline
AniSOAP also requires the Rust language. If you do not already have Rust installed, we recommend using the rustup tool, available here.
The installation of the library for python use can be done simply with
pip install -r requirements.txt
and then
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.
Please run pytest and check that all tests pass before pushing new changes to the main branch with
pytest tests/.
Thanks goes to all people that make AniSOAP possible: