NOMAD Laboratory
NOMAD Centre of Excellence

Bringing computational materials science to exascale

Exascale Codes

  • Bringing DFT, Green-function methods, and coupled-cluster theory to exascale
  • Supporting entire code families, covering planewaves (PW), linearized augmented PWs, and atom-centred orbitals
  • Follow us on GitHub

Exascale Workflows

  • Enabling exascale computations by advanced workflows
  • Covering high-throughput computations and beyond-DFT workflows
  • Learn how to work with ASE/ASR and FireWorks in this tutorial

Extreme-scale data

  • Advance the NOMAD AI toolkit and bring it towards near-real-time performance
  • Like to visit the NOMAD Laboratory and its services for up- and downloading, and exploring materials data? 
  • Watch our video tutorials to learn how to work with the AI toolkit
May 1, 2018

NOMAD Infrastructure Hackathon and Encyclopedia Coding Party

The first Encyclopedia Coding Party in 2018 took place in Berlin from 18 - 20 April as a direct continuation of the Infrastructure Hackathon (April 16 - 18).

The Infrastructure Hackathon involved 14 internal developers of the NOMAD Archive and focused on improving the Archive infrastructure. The Hackathon was very productive, yielding user-visible improvements, such as:

  • providing users with the geometry information stored in the NOMAD Meta Info in more commonly used formats,
  • allowing users to visualize and compare all data extracted by Archive parsers, and
  • improving wiki/documentation.

Behind the scenes improvements were also achieved, including improving the cube file parsing, developing ways to compare two parser versions and improve parser testing, restructuring of common python modules and discussion of changes to the NOMAD Meta Info.

The main focus of the Encyclopedia Coding Party was on continuing the planning and implementation of Molecular Dynamics as a new methodology, and surfaces, including adsorbate systems, as new system types. The team also decided to do some refactorings in the codebase to ease these and future implementations. Despite the extra work this implies, spirits were high as usual.