ACEASE

ASE calculator for ACE models. Compatible with ACEpotentials.jl version 0.8.2.

Installation

Before installing, make sure Julia is installed (it can be installed by following the instructions here).

The packages within Julia can be installed using the following command:

] add AtomsCalculators@0.2.2 AtomsCalculatorsUtilities@0.1.5 AtomsBase@0.4.2 Unitful@1.21.0 PythonCall@0.9.22 https://github.com/wgst/NQCBase.jl.git 

To install this calculator, follow the instructions below:

git clone https://github.com/wgst/acease.git
cd acease
pip install .
python -c "import julia; julia.install()"

To use specific Julia environment, use this command before running the script:

export JULIA_PROJECT=/path/to/julia/environment