NOMAD is a web-based platform for FAIR sharing of materials science data and a Center of Excellence for exascale software developments

NOMAD offers virtual tutorials as interactive online seminars with videos, hands-on exercises, and live Q&A sessions zoom sessions with NOMAD developers.

The topics cover all significant aspects of NOMAD:

• The NOMAD services Repository and Archive, Materials Encyclopedia, and Artificial Intelligence Toolkit,
• workflow management,
• The Open Databases Integration for Materials Design (OPTIMADE).

Please see https://th.fhi-berlin.mpg.de/meetings/nomad-tutorials/index.php?n=Meeting.Home for more information and free registration.

Tutorial 4 (May 11-12): Atomic Simulation Recipes for automated computational workflows

This tutorial will introduce the Atomic Simulation Recipes (ASR) – a new open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited for high-throughput studies. Central to ASR is the concept of a Recipe: a high-level Python script that performs a well-defined simulation task robustly and accurately while automatically keeping track of the data provenance. Being independent objects with automatic data provenance logging, Recipes may be freely combined through Python scripting giving maximal freedom for users to build advanced workflows that can be executed using workflow managers like the MyQueue task scheduler. The ASR leverages the functionalities of the Atomic Simulation Environment (ASE) to interface with external simulation codes, attain a high abstraction level, and create databases that may be easily presented as web pages.

After the introduction, we offer tutorials that illustrate the main ASR functionalities including: how to write your own Recipe, how to construct a Python workflow by combining different Recipes, how to collect the results into an ASR database, and how to generate webpages to present the database in a browser.

One month later, June 1-2, this tutorial is complemented by: Workflow management and execution with FireWorks

FireWorks is a free, open-source code for defining, managing, and executing workflows. It  has been used to run millions of workflows encompassing tens of millions of CPU-hours across diverse application areas and in long-term production projects over the span of multiple years.

Please see https://th.fhi-berlin.mpg.de/meetings/nomad-tutorials/index.php?n=Meeting.Home for more information and free registration.