QuantumESPRESSO

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

homepage: https://www.quantum-espresso.org

Available installations

QuantumESPRESSO version	Supported CPU targets	Supported GPU targets	EESSI version	Module
7.2	generic: aarch64, x86_64 Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace AMD: zen2, zen3, zen4 Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake	(none)	2023.06	QuantumESPRESSO/7.2-foss-2022b
7.3.1	generic: aarch64, x86_64 Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace AMD: zen2, zen3, zen4 Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake	(none)	2023.06	QuantumESPRESSO/7.3.1-foss-2023a