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Software - quantum-espresso​

Description​

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.

Website​

https://quantum-espresso.org

Variants installed​

  1. quantum-espresso 6.6

    • Compiler: gcc =11.2.0
    • Architecture: zen2
    • Supports MPI
    • Supports OpenMP

    Spack Command

    $ spack load quantum-espresso/xutr7do

  2. quantum-espresso 7.3.1

    • Compiler: gcc =13.2.0
    • Architecture: zen2
    • Supports MPI
    • Supports OpenMP

    Spack Command

    $ spack load quantum-espresso/l32rw37