Description: The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Variants: Name [Default] When Allowed values Description =============== ==== ============== =============================================================
cuda [off] -- on, off Enables running on Nvidia GPUs scalapack [off] -- on, off Enables build with SCALAPACK vaspsol [off] -- on, off Enable VASPsol implicit solvation model https://github.com/henniggroup/VASPsol
Installation Phases: edit build install
Build Dependencies: blas cuda fftw lapack mpi netlib-scalapack qd rsync
Link Dependencies: blas cuda fftw lapack mpi netlib-scalapack qd