PWTK-2024: An Online Tutorial

Date: 20 – 24 May 2024
Time: 14:00 – 16:00 CEST
Tutorial's virtual machine: click here
Tutorial's hands-on material: click here

The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.

The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.

Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.

Program

The hands-on material of the PWTK-2024 tutorial is available here.

Day 1: Monday, 20 May (video, 361M)

14:00 – 14:20 Opening remarks & Introduction to MaX-CoE
14:20 – 16:00 PWTK overview & basics

Day 2: Tuesday, 21 May (video, 434M)

14:00 – 16:00 Using PWTK on HPC machines; Convergence tests made easy by PWTK

Day 3: Wednesday, 22 May (video, 324M)

14:00 – 16:00 Automating calculations and analyzing results with PWTK & XCrySDen

Day 4: Thursday, 23 May (video, 448M)

14:00 – 16:00 Workflows (PDOS, DIFDEN, NEB, plugins)

Day 5: Friday, 24 May (video, 487M)

14:00 – 16:00 Special session: HOW TO script this & that (suggestions from participants)

Lecturers & Tutors

Anton Kokalj (IJS) – PWTK
Matic Poberžnik (IJS) – a master for everything (VM, Slack...)
Barbara Krašovec (IJS) – HPC issues
Alja Prah (IJS) – HPC issues
Lea Gašparič (IJS) – miscellaneous
Daniele Varsano (CNRNANO) – Introducing MaX
Pietro Delugas (SISSA) – QE issues
Oscar Bassegio (SISSA) – QE issues
Praveen C. Surendran (CUSAT) – miscellaneous

Acknowledgments

The tutorial is organized by the MaX CoE in collaboration with NCC Slovenia.

MaX - Materials design at the Exascale has received funding from the European High Performance Computing Joint Undertaking and Participating Countries in Project (Czechia, France, Germany, Italy, Slovenia, and Spain) under grant agreement no. 101093374. The Slovenian part of the MaX project is co-financed by the Republic of Slovenia, the Ministry of Higher Education, Science and Innovation.