The 2024 Wannier Developers Meeting

This was published on February 27, 2024

From 12 to 16 February, fifteen researchers met at the Paul Scherrer Institute for a hackaton and worked on a new version of the Wannier90 code. The new release will allow to compute Wannier functions in the form of a flexible "library mode", so that other simulation codes can benefit from it.

by Nicola Nosengo, NCCR MARVEL

The 2024 Wannier Developers Meeting was held from 12 to 16 February at the Paul Scherrer Institute, Switzerland, hosted by the Laboratory for Materials Simulations and involving MARVEL PIs Giovanni Pizzi and Nicola Marzari. Fifteen researchers met for a coding week/hackathon to work on a new release (named 4.0) of  the Wannier90 code.

The main highlight of new version, which will be released shortly, will be the possibility to compute Wannier functions in the form of a flexible "library mode", so that other materials-science simulation codes can reuse and benefit from it, expanding the functionality of the code and computing new materials properties.

In addition, during the hackathon a number of external codes were interfaced with the Wannier90 code thanks to its new library mode, and general improvements were implemented in the code itself (such as improved searchable online documentation, new code license, improved compilation mechanism, bug fixes, etc).