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Developing schemas and parsers for FAIR computational data storage using NOMAD-Simulations

This tutorial will provide foundational knowledge for customizing NOMAD to fit the specific needs of your computational research project.

Tutorial information and preparation

The FAIRmat Tutorial 14, presented by FAIRmat Area C Computation, will take place on Wednesday, July 10, 2024, at 13:00 via Zoom. Check your email for the link if you have already registered, or register at the Event Page

To help facilitate discussions and provide prolonged assistance beyond the tutorial, we have created a Tutorial 14 event channel in the NOMAD Discord server.

The focus of this tutorial is the nomad-simulations schema package. If you are interested in getting some hands-on experience during the tutorial, it would be useful to install the software in advance to solve any unforeseen complications:

First, create the directory and the virtual environment in the terminal. Note that the Python version must be 3.9 for nomad-simulations to work:

mkdir test_nomadsimulations
cd test_nomadsimulations/
python3.9 -m venv .pyenv
source .pyenv/bin/activate

Once this is done, we can pip install the nomad-simulations package:

pip install --upgrade pip
pip install nomad-simulations --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple

If you have any problems, please contact us via the Discord event channel.

Approximate Program

  • Introduction to the NOMAD software and repository (13:00 - 13:15)
  • Working with the NOMAD-Simulations schema plugin (13:15 - 14:15)
  • Coffee Break (14:15 - 14:30)
  • Creating parser plugins from scratch (14:30 - 15:10)
  • Extending NOMAD-Simulations to support custom methods and outputs (15:10 - 15:50)
  • Extra: Interfacing complex simulation and analysis workflows with NOMAD (15:50 - 16)