Quantum ESPRESSO is an open-source suite widely used for electronic structure calculations and materials modeling at the nanoscale. It is based on density functional theory (DFT) and uses plane-wave basis sets to solve quantum mechanical equations for many-body systems.
Inductiva stays up to date with the latest versions of Quantum ESPRESSO. Below is a list of the supported versions, along with their respective release dates:
To use a specific Quantum ESPRESSO version, simply specify it when initializing the simulator:
qe = inductiva.simulators.QuantumEspresso(\
version="7.4.1")
Inductiva has compiled Quantum ESPRESSO for two parallel execution models: MPI and OpenMP. To run the MPI version, use the standard command names (e.g., pw.x). For the OpenMP version, append _openmp to the command names (e.g., pw_openmp.x).
If you need to use a version not listed here, please feel free to Contact Us. We’ll be happy to accommodate your request!
Each version of Quantum ESPRESSO in the Inductiva API has its own publicly available container image, so you can also use it to run simulations. These images are hosted in our Docker Hub repository, Kutu, and you can find the Dockerfile details for each version here.
The Inductiva Guide to Quantum ESPRESSO ⚛️
Learn to run and scale Quantum ESPRESSO simulations on the Inductiva.AI Cloud HPC platform. Explore tutorials and benchmarks for quantum & materials modeling.
Test Your Inductiva Setup
Test your Inductiva.AI setup by running a quick Quantum ESPRESSO simulation in the cloud before scaling to larger quantum & materials studies.