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. Download the tensorpotential from this repository.

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 pacemaker and pyace

Download the pyace(aka python-ace) from this repository. It contains the pacemaker tools and other Python wrappers and utilities.

Finally, pyace could be installed with

cd python-ace
pip install --upgrade .

Now, pacemaker and other tools (pace_yaml2yace, pace_info) should be available from the terminal.