Geoffrey Weal (geoffreyweal)

geoffreyweal

Geek Repo

Company:Victoria University of Wellington

Location:Wellington, New Zealand

Home Page:https://blogs.otago.ac.nz/annagarden/

Twitter:@geoffreyweal

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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.

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ORCA_Mechanism_Procedure

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

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easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

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Install-Slurm

Install Slurm on CentOS-7 Virtual Cluster.

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jsgif

Save a HTML5 Canvas to GIF and Animations. A port of as3gif GIFPlayer to JS

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Literature_Mining_Tutorial

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

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Test

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

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Nanoparticle-Workshop

Nanoparticle workshop developped for nanocamp2024 (based on notebooks by Anna Garden's group, University of Otago)

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nmr_sgnn

Source code for "Scalable graph neural network for NMR chemical shift prediction"

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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

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PackwoodGPU-Instructions

This repository contains the instructions for how to use the PackwoodGPU computer

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raapoi-tools

VUW Research Computing software and research config

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RGME

This program is designed to print out matrix data from the Gaussian Quantum Chemistry Software

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sklearn_tutorial

Materials for my scikit-learn tutorial

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slurmtools

These are helpful tools and scripts for running slurm jobs in a slurm-based HPC.

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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

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