NOMAD offers virtual tutorials as interactive online seminars with videos, hands-on exercises, and live Q&A sessions zoom sessions with NOMAD developers. The next tutorial will be the second part of the very successful tutorials on Workflow Management.

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

The upcoming tutorial will go beyond the first part of the Workflow tutorials but they will contain a general introduction to the software and will constitute independent events that can be attended even if you missed the previous tutorial. However, you are invited to watch the recordings of the first part here:

https://th.fhi-berlin.mpg.de/meetings/nomad-tutorials/index.php?n=Meeting.Tutorial4Amp5

Tutorial 5 (June 1- 2): Workflow Management: Atomic Simulation Recipes and FireWorks Part 2

June 1: Atomic Simulation Recipes (ASR)

On day one this tutorial we 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.

Reference: psi-k.net/dowlnload/highlights/Highlight_151.pdf

June 2: FireWorks

The second day of the tutorial focuses on FireWorks a free, open-source code for defining, managing, and executing workflows. Workflow execution can be automated over arbitrary computing resources, including those that have a queueing system. FireWorks 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. As an example, FireWorks has been the tool of choice for the Materials Project, which is an open-access database of hundreds of thousands of computed properties (ground-state, electronic band structures, phonon band structures, elastic and piezoelectric tensors, ...) for inorganic compounds, nanoporous materials and molecules.

The tutorial will be focused on the usage of FireWorks, with a series of hands-on to practice the definition and execution of workflows. We will start with an overview of the main concepts of FireWorks, in particular the centralized database model which is at the core of FireWorks. The participants will then have a series of hands-ons to directly try out FireWorks and its capabilities. A small recap of the concepts covered will be provided at the end of each hands-on.

Tentative list of hands-ons :

1. Quickstart tutorial
2. Running workflows through a queue manager, e.g. PBS or SLURM
3. Introduction to FireWorks
4. Defining jobs using "Firetasks"
5. Creating Workflows