Warm welcome to the second edition of the new NAISS training newsletters.

In this edition we highlight the upcoming VASP and CodeRefinery workshops.  Training events organised by individual Swedish HPC centres and training events organised by ENCCS should be of interest to members of the NAISS community.  ENCCS asked us to share their services survey.

The VASP workshop should be of interest to the VASP user community.  CodeRefinery workshop is highly recommended to community members writing and maintaining their own codes.  For new users the UNIX/LINUX seminar should be of interest.  Users with the need to run containers should check out the singularity workshop.   The Bianca workshop addresses users that need to process sensitive data securely.

The ENCCS creative AI webinar, will be on a general interest level suitable for a general audience.

Overview

NAISS events

• VASP best practices online workshop, April 4-5, 10:00-16:00 CET (collaboration with NSC and ENCCS)

CodeRefinery training

• CodeRefinery workshop, March 21-23 and 28-30, 2023

Training events organised by HPC centres in Sweden

• Online training seminar: An introduction to the UNIX/LINUX command-line, 1 March 2023 at 13:30
• Online training workshop: Basic Singularity: “Running and building Singularity containers”, 10 March
• Introduction to Bianca: Handling Sensitive Research Data, 15 March

ENCCS training events

• Creative AI Webinar, February 24, 09:00 – 12:00 CET

ENCCS user survey

• ENCCS 2023 services survey

NAISS training

VASP best practices online workshop, April 4-5, 10:00-16:00 CET

In this NSC NAISS-ENCCS workshop, including seminars and hands-on sessions, we will consider how to run the Vienna Ab-initio Simulation Package (VASP) efficiently on supercomputers. The workshop is mostly suitable for beginners and intermediate users at different stages and the focus will be on best practices for running VASP calculations. The hands-on part will be done at the Tetralith or LUMI clusters. Parts of the seminars (to be made available for download) can also be of interest for advanced users.

The seminars will include:

• basic theory, DFT and PAW-method
• general introduction to VASP, essential files and parameters, workflow
• running VASP at HPC centers, CPUs and GPUs (examples from NAISS)
• performance analysis
• common issues
• post-processing tools

The hands-on sessions include:

• running VASP calculations step-by-step on the Tetralith or LUMI cluster
• Q&A

Please find further information about the workshop along with registration at the VASP workshop page (ENCCS).

CodeRefinery training

CodeRefinery workshop, March 21-23 and 28-30, 2023

Do you write code for your research? Do you manage data? Most importantly, are you doing it properly? Has it ever happened to you to have to rewrite or simply copy-paste codes from one folder to another, possibly losing things during the process? Have you ever opened an old code you wrote and had no clue what it does? Maybe you feel you waste a lot of time doing a lot of manual work to process your data and would like to automate it? Or maybe you also are not doing any of this yet, but would like to avoid these issues from happening in the future and do things properly from the beginning?

If you answered yes to any of the previous questions, then you are strongly encouraged to participate in the CodeRefinery workshop on March 21-23 and 28-30, 2023.

Topics covered in the workshop include:

• Using Git to maintain your codes and collaborate with others
• Principles of reproducible research and FAIR
• Good coding practices in general (writing documentation, testing, how to choose an appropriate license)
• The Workshop will not teach you to code, but all the "good practice skills" that are needed to write good maintainable software and achieve reproducible research.

The workshop will alternate type along tutorials given by instructors to break-out room exercises where you will get to practice. Each breakout room will have an exercise leader to help you. You can also register as a team, in which case the team will be in the same break out room (you can also exercise together in-person if you prefer), each team can propose their own exercise leader otherwise they will be assigned one. If you already have some experience and would like to strengthen your skills and help others, you can also volunteer as an exercise leader. Some places also offer in-person exercise sessions, check if there is a session offered near you from the workshop page below.

More information and the registration form may be found on the CodeRefinery workshop page (GitHub).

Training events organised by HPC centres in Sweden

Online training seminar: An introduction to the UNIX/LINUX command-line, 1 March 2023 at 13:30

This is the first LUNARC training event in preparation for the opening of our new COSMOS system.   Further events will be announced in the near future.

This training seminar provides a first introduction to the UNIX/LINUX environment.  It is aimed at new users of UNIX and will discuss UNIX skills required to work on a typical HPC cluster, such as provided by LUNARC, NAISS and other Swedish Universities. .  Topics include manipulating files and directories, editing file contents and the development of simple scripts, such as required for job submission.

Time: 1 March at 13:30

For more information and registration, please visit the UNIX/LINUX command-line seminar page (LUNARC).

Online training workshop: Basic Singularity: “Running and building Singularity containers”, 10 March

When: 9:15-12:00, 13:15-16:00 - 10 March 2023.

Where: online via Zoom.

The online workshop is an introduction to the basic concepts of containerised software environment solutions within the Singularity framework (Sylabs).

During the workshop you will have the opportunity to follow the interactive guide on

• how to run Singularity containers
• how to build your own
• good (and bad) practices on designing and building Singularity recipes
• build and/or host container remotely and what are the limitations

To fully benefit from the workshop, basic Linux system administration experience is highly desirable i.e. knowledge of package management and common tools for building and managing software: git, pip, conda, wget, curl …

Please follow the instructions to install Singularity (UPPMAX) on your computer before the workshop.

For more information and access to registration, please visit the singularity workshop page (UPPMAX).

Introduction to Bianca: Handling Sensitive Research Data, March 15

Are you working with your sensitive data in your research? If yes, welcome to a full day introduction to handling sensitive data on the UPPMAX cluster, Bianca. We will tell you about NAISS-SENS, how to login to Bianca, transfer files via wharf, Slurm and the module system, and how to work with Conda packages.

You do not need to be a member of a NAISS-SENS project in order to join the workshop. A SUPR course project will be available to all participants. The workshop will consist of both lectures and exercise sessions.

When: March 15, 2023.

Where: online via Zoom.

For more information and registration please visit the Bianca workshop page (UPPMAX).

ENCCS training events

Last Chance to register: Creative AI Webinar, February 24, 09:00 – 12:00 CET

The last year has seen an explosion in “creative AI”, in particular, the performance of text generation models (such as chatGPT) and image generation models (such as Stable Diffusion, DALL-E-2 and Midjourney) has left many outside of the field shocked by the suddenly impressive capabilities of AI.

In this three-hour webinar, we will give an overview of where these models come from, how they work and what can be expected in the future.

Registration and further information at the AI webinar page (ENCCS).

ENCCS user survey

ENCCS 2023 services survey

Every year, ENCCS conducts a survey on computational needs of the private and public sector in Sweden. The survey results help us understand better the current state of affairs and guide us in the development of even more useful services to a broad range of beneficiaries.

This survey is NOT only targeted to supercomputer users, but ALL scientists and engineers that work with research and development and apply computational methods in their work.

The survey takes 5 minutes and is anonymous. At the end of the survey there is an optional field to fill in your email address if you would like us to reach out to you in case we offer (or are developing) services that we think could be of particular interest to you.

Link to the ENCCS survey.