mfherbst/2023-rwth-dft-hackaton

RWTH Aachen physical chemistry DFT hackaton

RWTH Aachen physical chemistry DFT hackaton

This repository contains the material for the RWTH Aachen physical chemistry DFT hackaton on 05.01.2023. It is a downsized version of the lecture material of the DFTK school 2022 and a workshop I gave at MIT in September 2023.

Lecture notes

• Introductory presentation
• Summary of DFT theory

Software and material

What you need to work with this material:

• Julia 1.8
• Jupyter and IJulia.jl
• This repository of workshop materials
• All required dependencies (Julia packages) for the workshop

Getting Julia

For following the course you will need at least Julia 1.8. Julia can be easily obtained in binary form from Julia downloads.

Getting all the rest

To get the remaining files and dependencies start up julia and in the resulting REPL shell, copy and paste the following:

import Downloads
script = Downloads.download("https://raw.githubusercontent.com/mfherbst/2023-rwth-dft-hackaton/master/install.jl")
include(script)

This downloads the install.jl script and runs it from julia. Follow the instructions on the screen and start the Jupyter notebook server with the command that will be printed.

As an alternative you can also also run the following commands manually (this requires to have git and julia available from the commandline):

git clone https://github.com/mfherbst/2023-rwth-dft-hackaton
cd 2023-rwth-dft-hackaton
julia install-manual.jl

Troubleshooting

If you are facing issues, check out the great troubleshooting section from the WorkshopWizard package by Carsten Bauer (which install.jl is using).

Working with these notes online (Beta)

Click on the badge to work with these notes online (without a local Julia installation). Note that for some of the exercises the computational performance available on binder might not be sufficient.