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1d_tully_ctmqc

Python implementation of CTMQC equations of the 1D tully models

archer-benchmarks

basis_transformation

Some code to transform the basis of an equation from adiabatic to diabatic

build-instructions

Contains build scripts and instructions for software on a variety of UK HPC resources

cp2k

Quantum chemistry and solid state physics software package

critr

The new Django version of the CRITr app.

critr_docker_containerised

Yet another CRITr repo. Contains all the CRITr code including server stuff (gunicorn app server and nginx web server).

critr_php_old

A repo to hold the CRITr HTML pages etc...

financesapp2

An app to track personal finances written in python3 using the pyqt5 framework.

flow_chart_creator

Creates Flow charts mapping the calls and subroutines in a FORTRAN module.

fsshanalysisscripts

Will calculate MSD and IPR from surface hopping traj.

gopro_trafficcop

Some code to play around with picking out bad drivers in 360 GoPro footage

homelesshack.github.io

A place to share and collaborate on things related to the homeless hackathon events

hp_etl

The ETL code for the house price data

hp_web

A web interface to interact with UK house price data

makeerr_clear

Will re-format the error that the make tool ouputs in a more human readable format with python.

master_to_phd_upgrade_report

My upgrade report for switching from the MPhil to the PhD.

md_analysis_scripts

some scripts to analyse molecular dynamics trajectories

md_analysisscripts

Some scripts to analyse molecular dynamics runs particularly data from Lammps and CP2K.

opengl_things

Somewhere to keep all my code as I learn how to use OpenGL.

orbital-visualiser

To use with the output of CP2K (surface hopping and CTMQC) to visualise charge transfer across molecular crystals.

periodic-table-json

A json of the entire periodic table.

phd_thesis

My PhD thesis. Use make to compile

pistuff

plantbox

The code that runs on my raspberry pi that monitors/looks after my plants.

plantmonitor

A little flask app to monitor the moisture levels of a plant with a RPi.

plotting-cp2k

Will plot some of the parameters that are outputted by CP2K when doing a CTMQC run.

rc_files

My config files so if I need to wipe my computer/re-install OS to fix something I don't loose them!

simononthestreets

spin_accumulation

Latest version of spin accumulation code