Installation

(optional) Creating a conda environment

It is common practice creating a separate conda environment to avoid dependencies mixing. You can create the new environment named ace with minimal amount of required packages with the following command:

conda env create -n ace python<3.9

Then, activate the environment with source activate ace or conda activate ace. To deactivate the environment, use deactivate command

Installation of tensorpotential

tensorpotential allows for the GPU accelerated optimization of the ACE potential using TensorFlow. However, it is recommended to use it even if you don't have a GPU available. Install it using the following commands:

pip install tensorflow==2.5.0 # newer version should be also compatible
cd tensorpotential
pip install --upgrade .

Installation of pyace

Finally, pyace could be installed with

cd pyace
pip install --upgrade .