PWTK-2024: An Online Tutorial

Date: 20 – 24 May 2024
Time: 14:00 – 16:00 CEST
Tutorial's virtual machine: 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.

Registration

Registrations are closed.

Program

Day 1: Monday, 20 May

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

Day 2: Tuesday, 21 May

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

Day 3: Wednesday, 22 May

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

Day 4: Thursday, 23 May

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

Day 5: Friday, 24 May

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.