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

[Alain Delgado Gran]

Thank you very much for sharing. This is impressive work!

Alain.

On Wed, Jun 17, 2026 at 6:00 AM Pizzi, Giovanni <giovanni.pizzi at psi.ch>
wrote:

> 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 <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
>
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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