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 .