python-ace-interface

A simple script for interfacing with the Julia code required to compute ACE (Atomic Cluster Expansion) descriptors (See ACEsuit for original Julia code here)

Usage

In python_ace.py there are two functions:

1. exec_jl_script performs atomsfile -> acefile calculations by interfacing with the julia script. Will take an ASE (atomic simulation environment) atoms file to a .npz file that can be loaded in numpy afterwards.
2. atoms_to_ace is a wrapper around the above function (will make a buffer) and will take as input an ase.Atoms object or list of ase.Atoms and directly return the ACE descriptor for the configuration. The buffer created can be reloaded by supplying reload_buffer=True (assumes the inputs are exactly the same so not realiable).

ace_io_script.jl uses two packages for loading as it's the simplest way to get out the elements from the file.

usage.ipynb takes you through a test example for the script.

To run / Install

Make sure Julia's installed on your system. Run ace_io_script.jl to install the dependencies and comment out the Pkg import past Pkg.activate("...").