Quantum ESPRESSO

Quantum ESPRESSO on Polaris

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

Prebuilt executables are provided at /soft/applications/quantum_espresso. The directory of each installation also includes a job submission script example job.sub and a README file documenting the actual build recipe. We only support building QE using CMake.