Welcome to CANELa_Loevlie!

CANELa_Loevlie is a collection of Python codes for members of the CANELa lab. The hope is this documentation will help users understand and improve upon Dennis Loevlie’s work from 2021-2022.

This documentation will explain and provide examples for how to perform various tasks using the code Dennis Loevlie developed in the CANELa group. This will involve use of the ce_expansion package developed mainly by James Dean and Michael Cowan and the CANELa_NP and cp2k_helper packages developed by Dennis Loevlie.

Check out the Usage section for further information, including the Installation instructions for the project.

Note

This project is under active development.

Contents:

• Usage
  • Installation
  • Package Overviews
    • CANELa_NP
      • Using CANELa_NP to Optimize the Chemical Ordering of a AuPd Nanoparticle
      • Working with your own structure files
      • Adding your Nanoparticle Ordering to the Initial Genetic Algorithm Population
      • Calculating the Cohesive Energy of a Nanoparticle
      • Calculating the Diameter of a Nanoparticle
      • Calculating New Gamma Values
      • Citation
    • cp2k_helper
      • Code Overview
      • Example Usage