Installation

First create a conda environment with all of the required dependencies:

conda env create -f environment.yaml
conda activate emle

Note

If you wish to use librascal for delta-learning you will need to use the environment_rascal.yaml file instead.

Note

If you wisth to use emle-engine with OpenMM, please use the environment_sire.yaml file instead. (This is required as sire provides the interface between emle-engine and OpenMM.)

For GPU functionality, you will need to install appropriate CUDA drivers on your host system. (This doesn’t come with cudatoolkit from conda-forge.)

Finally, install emle-engine into the active environment:

pip install .

If you are developing and want an editable install, use:

pip install -e .