quantum_espresso

Back to NGC containers

Description

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials.

NGC Catalog

https://ngc.nvidia.com/catalog/containers/hpc:quantum_espresso

Available Versions on RCAC Clusters

Cluster	Versions
ANVIL	v6.6a1, v6.7, v7.1, v7.3.1
GILBRETH	qe-7.1, qe-7.3.1, v6.6a1, v6.7, v7.1
SCHOLAR	v6.6a1, v6.7

Module

You can load the container module by:

module load ngc
module load quantum_espresso

Note for using quantum_espresso

Run module spider quantum_espresso beforehand to check available versions and any prerequisite modules.