[QE-users] Announcement: QE implementation in the Quantum Accelerator

[Tom Demeyere]

Dear Users,

I have recently improved the Atomic Simulation Environment (ASE) Espresso interface to make it compatible with most Espresso binaries. The aim was to make possible the implementation of the whole Espresso binary suite in the new Quantum Accelerator (Quacc) from the Rosen Group at Princeton. Espresso is now implemented in Quacc for the following binaries: pw.x, ph.x, dos.x, bands.x, pp.x. projwfc.x and the rest of the phonon binaries should follow as well.

Quacc aims to link various ASE-compatible comp-chem codes with workflow engines to allow the construction of computational workflows. In practice, this allows for:

- Simple input generation and output processing. Each Espresso binary is now a simple Python line away.

- Access to pre-defined workflows, such as grid-parallelization for ph.x, full list here: https://quantum-accelerators.github.io/quacc/user/recipes/recipes_list.html#quantum-espresso

- Workflow engine integration, which is completely optional, but they do allow to run calculations concurrently and to dispatch them in very specific ways on HPC.

In a recent blog post, I demonstrate a workflow where I relax a structure using an ASE optimizer followed by a phonon calculation with ph.x, do not hesitate to check it out:
https://tomdemeyere.github.io/blog/2024/quacc-espresso/

Everything is open-source, if you see a missing key workflow for your favourite binary, you can add it to the code!

-----------------------------------------
Tom Demeyere MSc
PhD student
Skylaris Research Group
School of Chemistry, University of Southampton

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