[QE-users] AiiDAlab Quantum ESPRESSO app - new 26.06 release

[Pizzi, Giovanni]

Dear Quantum ESPRESSO users,

we would like to inform you of the latest 26.06 release of the AiiDAlab Quantum ESPRESSO (QE) app, a fully open-source web platform for Quantum ESPRESSO calculations and advanced workflows, as described in:

X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero et al., Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, npj Comput. Mater. 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4

The app aims to deliver powerful simulation capabilities of complex properties to researchers in condensed matter physics and materials science, ensuring that the calculations follow accurate and validated protocols. Current capabilities include:

  *   electronic band structures/(P)DOS/fat bands
  *   phonons, inelastic neutron scattering, and IR/Raman spectroscopy
  *   XPS/XAS
  *   charge density analysis and Bader charges
  *   muon spectroscopies
  *   and other electronic-structure capabilities such as the self-consistent determination of Hubbard U and V parameters for DFT+U+V, automated Wannier functions, and Fermi surfaces.

The app is built on top of the fully open-source AiiDA infrastructure<https://aiida.net> and AiiDAlab platform<https://aiidalab.net>. Beyond single calculations, it enables the execution of advanced automated workflows that may involve tens or hundreds of individual QE runs, leveraging the robust AiiDA workflows developed by many collaborators over the past years.

The app (and AiiDAlab itself) can be easily redeployed<https://aiidalab.readthedocs.io/en/latest/admin/index.html> by any group, institution or computer center. If you want to try it yourself, you can also run it locally on a laptop<https://aiidalab.readthedocs.io/en/latest/usage/access/local.html> or, very simply, directly online on the AiiDAlab demo server<https://demo.aiidalab.io> using only a GitHub login. The demo server provides limited computational resources for up to 12 hours, sufficient to explore the platform and run tutorial examples.

After clicking on “New calculation”, we recommend you click the “Tutorials” button and select one of the in-app tutorials, which will guide you through the complete workflow, from input selection to submission and inspection of the results.

The QE app (and others like it) are powered by AiiDAlab, a Jupyter-based platform to create web interfaces for workflows, whose development has received major support by NCCR MARVEL<https://www.nccr-marvel.ch/> and a number of other projects (see here<https://www.aiidalab.net/about/> for full list). While originally developed around AiiDA and computational materials science, the platform has recently seen adoption beyond the original community and discipline, as discussed in:

A. V. Yakutovich, D. Hollas, E. Bainglass, J. Yu et al., Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab, Digital Discovery 5, 2310 (2026). https://doi.org/10.1039/D5DD00567A

We would be very happy to receive feedback from QE users, via the channels advertised in the app (e.g. GitHub issues for code-related problems, or the AiiDAlab contact email indicated on the demo server landing page).


Best regards,

Nicola Marzari (EPFL and PSI, Switzerland), Carlo Pignedoli (Empa, Switzerland), Giovanni Pizzi (PSI, Switzerland), and the whole AiiDAlab team



--
Dr. Giovanni Pizzi
Group leader, Materials Software and Data Group
Group: https://www.psi.ch/en/lms/msd-group
Contacts: https://www.psi.ch/en/lms/people/giovanni-pizzi


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260617/634731bc/attachment.html>