Geoffrey Weal's repositories
MESA_Bootcamp_2023_ML_Tutorial
This workshop is designed to give you some hands-on experience with machine learning with examples that you can try and play around with. Feel free to modify the code, add and remove code, and copy the code for you own applications.
ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
easybuild-easyconfigs
A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
Install-Slurm
Install Slurm on CentOS-7 Virtual Cluster.
jsgif
Save a HTML5 Canvas to GIF and Animations. A port of as3gif GIFPlayer to JS
Literature_Mining_Tutorial
This repository contains all the notebook and information required for the iDM Literature Mining Tutorial.
Nanoparticle-Workshop
Nanoparticle workshop developped for nanocamp2024 (based on notebooks by Anna Garden's group, University of Otago)
nmr_sgnn
Source code for "Scalable graph neural network for NMR chemical shift prediction"
ORCA_Coalesce_Reactants_Procedure
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
PackwoodGPU-Instructions
This repository contains the instructions for how to use the PackwoodGPU computer
raapoi-tools
VUW Research Computing software and research config
RGME
This program is designed to print out matrix data from the Gaussian Quantum Chemistry Software
sklearn_tutorial
Materials for my scikit-learn tutorial
slurmtools
These are helpful tools and scripts for running slurm jobs in a slurm-based HPC.
viewORCA
This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial