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Preparing for the SIESTA School 2025: software and platforms

Zoom

All lectures will be delivered via zoom. Please make sure that you have a working, up to date version of zoom installed.

Discord

All written exchanges of text, commands, images, etc. will take place on the Siesta discord server.

Before the school starts:

  1. Please make sure that your computer has an up to date version of the discord app. If discord is not installed in your computer, please download it from discord.com/download and install it in your computer.

    (We know discord may be used from the browser, but we have experienced so many problems with the web version that we strongly recommend the standalone app. We also know discord may be used on a phone, but given that you will probably need to type, copy texts, etc. from/to discord, we also strongly recommend that you install it in a computer.)

  2. Please make sure that you have a verified discord user account that you can use to login to the discord app. If you don’t have a discord user you may see an option for registering at the end of the discord installation, you can follow that or access https://discord.com/register on the browser. Once your account is created you will receive an email message asking you to verify the account, please verify it (click where appropriate, you should see an “Account verified!” message in your browser).

  3. Please make sure that you are logged in on the discord app.

  4. Once you are sure that you are logged in on the discord app, click on the discord invitation link: https://discord.gg/AqjX6aTNXR.

Software for running the tutorials

School participants will need to use their own computational resources in order to undertake the tasks of the practical sessions.

Please make sure that the following software is installed before the school starts:

SIESTA binaries

Students will need to have access to a complete installation of the current stable version of SIESTA, SIESTA 5.4.1.

If SIESTA 5.4.1 is not installed in any of the computers you have access to, we recommend that you download pre-compiled binaries of SIESTA using conda. Instructions on how to install SIESTA with conda are available on

https://docs.siesta-project.org/projects/siesta/en/stable/installation/conda.html.

As you will see, SIESTA is only natively available via conda for some operating systems and computer architectures, but it is also available for Windows via WSL.

Once SIESTA is installed, you can do a basic installation and version (5.4.1) check by executing:

$ mpirun -np 2 siesta --version
Executable      : siesta
Version         : 5.4.1
Architecture    : x86_64
Compiler version: GNU-14.3.0
Compiler flags  : [...]
Parallelisations: MPI
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
Lua support
ELSI support. Solvers:
   ELPA (internal) 
   NTPoly
   OMM
DFT-D3 support

Tools used for visualization

We recommend that you install in your local computer the following software, which will be used during the school:

Gnuplot is available as a package on most linux distributions. Ovito probably will need to be downloaded from their website.

Other software you might be interested in includes:

Git

Hands-on sessions will heavily use the SIESTA documentation site, https://docs.siesta-project.org/projects/siesta/.

You will need git installed in the same computer where you will be running SIESTA in order to easily download the files needed for the tutorials and update them if needed during the week.

Before you start

Before you start working on the tutorials, please set up your local working environment by following the instructions provided in Setting up the local working environment for the tutorial exercises.