geoffreyweal Goto Github PK

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

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

ldm

literature_mining_tutorial

This repository contains all the notebook and information required for the iDM Literature Mining Tutorial.

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.

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

orca_mechanism_procedure

This article has been written to help chemists to run mechanistic studies in ORCA

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.

test

To easily give me the notes about how to set up a git repository

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