QuantumESPRESSO
Quantum ESPRESSO is an integrated suite of computer codesfor 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).
https://www.quantum-espresso.org
Available modules
The overview below shows which QuantumESPRESSO installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using QuantumESPRESSO, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 15 May 2025 at 12:00:14 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| QuantumESPRESSO/7.4.1-foss-2023b | - | x | - | - | - | - | - |
| QuantumESPRESSO/7.3.1-foss-2023a | - | - | x | x | - | - | x |
| QuantumESPRESSO/7.3-foss-2023a | - | - | x | x | x | - | x |
| QuantumESPRESSO/7.2-foss-2022b | - | x | - | - | - | x | - |