Structure_Generation

Requirements

FitSNAP - (post library update) ASE - v 3.22.1 lammps - LAMMPS (post mliap update)

You must add the fitsnap folder to your PYTHONPATH in order to use the ACE descriptor setup functionalities. Otherwise, you must bring your own ACE descriptor file (.yace).

Add the /path/to/Structure_Generation/lib folder to your PYTHONPATH

export PYTHONPATH=$PYTHONPATH:/path/to/Structure_Generation/lib

NOTE fitsnap must also be in your pythonpath

Parent folder contents

lib - folder containing helper functions and classes for structure generation & optimization routines tools - some extra helper scripts here - may be removed.

examples folder containing examples for local (lammps) and global optimization (genetic algorithm, simulated annealing) - See further details in the README of the examples folder

Definition of GRS

For theoretical definitions and methods, see the manuscript at: link_here TODO update with software-relevant definitions

USAGE

follow procedure in examples/simple_test first.