Skip to content


(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 .