nixos/modules/packages/vasp.nix

inputs:
{
  config = inputs.lib.mkIf (builtins.elem "workstation" inputs.config.nixos.packages._packageSets)
  {
    nixos.packages._packages =
      (builtins.concatLists (builtins.map
        (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
        [ "amd" "gnu" "gnu-mkl" "intel" "nvidia" ]))
      ++ [ inputs.pkgs.localPackages.vasp.vtstscripts ];
  };
}