Software

Here’s a home for all the software I’ve written. Unless stated otherwise, assume I’m the one who wrote it.

Waveplot

An interactive wavefunction viewer made to demonstrate some simple concepts in quantum chemistry. Waveplot is written in python using Dash.

A home for web-interfaces to software developed by the Chilton Group at the University of Manchester. Currently, Magnetism-Tools contains an interactive Tanabe-Sugano diagaram viewer, and AtomAccess; a ray-tracing program which quantifies the steric hindrance of reactive centres. Magnetism-Tools is written in python using Dash, and is hosted on a custom Apache web server (which I set up) at the University of Manchester.

`ccfit2`

A python package which makes processing magnetometry data easy. Currently, ccfit2 can work with AC susceptibility, DC decay, and DC Waveform data. ccfit2 also has the capability to fit magnetic reversal rate data to various phenomenological models. There is a user-friendly command line interface available, along with a slimmed down executable version for users who don’t want to use a terminal. Dr Daniel Reta originally wrote ccfit2 while in the Chilton Group, and I have subsequently rewritten the entire code as a more modular python package, and added proper semantic versioning.

`Tau`

A C++/Fortran90-95 program for calculating magnetic reversal rates in single molecule magnets using ab initio spin-phonon coupling data. I wrote Tau using some initial code written by Prof. Nicholas Chilton. I no longer contribute to this project.

`*_suite`

The *_suite codes are used by the Chilton group to work with various computational chemistry software packages. I wrote varying amounts of these with other members of the Chilton Group (Jakob Staab, Dr Letitia Birnoschi), and I personally wrote the entire CI/CD pipeline for all packages. I no longer contribute to these projects.