Pinned Repositories
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
CRITr
The new Django version of the CRITr app.
FinancesApp2
An app to track personal finances written in python3 using the pyqt5 framework.
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.
PhD_Thesis
My PhD thesis. Use make to compile
Spin_Accumulation
Latest version of spin accumulation code
MD_Analysis_Scripts
A repository to hold all the groups scripts that are used to analyse data from non-adiab MD simulations.
95ellismle's Repositories
95ellismle/1D_tully_CTMQC
Python implementation of CTMQC equations of the 1D tully models
95ellismle/Orbital-Visualiser
To use with the output of CP2K (surface hopping and CTMQC) to visualise charge transfer across molecular crystals.
95ellismle/archer-benchmarks
95ellismle/Basis_Transformation
Some code to transform the basis of an equation from adiabatic to diabatic
95ellismle/CRITr
The new Django version of the CRITr app.
95ellismle/OpenGL_Things
Somewhere to keep all my code as I learn how to use OpenGL.
95ellismle/PhD_Thesis
My PhD thesis. Use make to compile
95ellismle/Spin_Accumulation
Latest version of spin accumulation code
95ellismle/build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
95ellismle/cp2k
Quantum chemistry and solid state physics software package
95ellismle/CRITr_DOCKER_CONTAINERISED
Yet another CRITr repo. Contains all the CRITr code including server stuff (gunicorn app server and nginx web server).
95ellismle/CRITr_PHP_OLD
A repo to hold the CRITr HTML pages etc...
95ellismle/flow_chart_creator
Creates Flow charts mapping the calls and subroutines in a FORTRAN module.
95ellismle/FSSHAnalysisScripts
Will calculate MSD and IPR from surface hopping traj.
95ellismle/GoPro_TrafficCop
Some code to play around with picking out bad drivers in 360 GoPro footage
95ellismle/HP_ETL
The ETL code for the house price data
95ellismle/HP_Web
A web interface to interact with UK house price data
95ellismle/MakeErr_Clear
Will re-format the error that the make tool ouputs in a more human readable format with python.
95ellismle/Master_to_PhD_Upgrade_Report
My upgrade report for switching from the MPhil to the PhD.
95ellismle/MD_Analysis_Scripts
some scripts to analyse molecular dynamics trajectories
95ellismle/MD_AnalysisScripts
Some scripts to analyse molecular dynamics runs particularly data from Lammps and CP2K.
95ellismle/Periodic-Table-JSON
A json of the entire periodic table.
95ellismle/PiStuff
95ellismle/PlantBox
The code that runs on my raspberry pi that monitors/looks after my plants.
95ellismle/PlantMonitor
A little flask app to monitor the moisture levels of a plant with a RPi.
95ellismle/Plotting-CP2K
Will plot some of the parameters that are outputted by CP2K when doing a CTMQC run.
95ellismle/RC_Files
My config files so if I need to wipe my computer/re-install OS to fix something I don't loose them!
95ellismle/traffic_cop_infra
infrastructure for the traffic cop to deploy onto a linx box
95ellismle/Woman-of-the-day-app
My attempt at making an android app. It will be an app that shows the user a different inspiring woman each day a bit like a quote of the day or word of the day etc...
95ellismle/Woman_of_the_day_DATA
The data collecting code for the woman of the day app