ACEASE

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

Installation

Before installing, make sure Julia and the following Julia packages are installed:

ACEpotentials
PythonCall
NQCBase
AtomsCalculators
AtomsBase
Unitful

Julia can be installed by following the instructions here.

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

using Pkg
Pkg.add(url="https://github.com/ACEsuit/ACEpotentials.jl.git", rev="43ae686")
Pkg.add(["PythonCall", "NQCBase", "AtomsCalculators", "AtomsBase", "Unitful"])

To install this calculator, follow the instructions below:

git clone https://github.com/wgst/acease.git
cd acease
pip install .