Unverified Commit aacd278c authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

cp2k: apply nixfmt

parent 5c2dc806

pkgs/applications/science/chemistry/cp2k/default.nix

+133 −110
Original line number Diff line number Diff line 
{ lib

, stdenv

, fetchFromGitHub

, mpiCheckPhaseHook

, python3

, gfortran

, blas

, lapack

, fftw

, libint

, libvori

, libxc

, dftd4

, mctc-lib

, mstore

, multicharge

, mpi

, gsl

, scalapack

, openssh

, makeWrapper

, libxsmm

, spglib

, which

, pkg-config

, plumed

, zlib

, hdf5-fortran

, sirius

, libvdwxc

, spla

, spfft

, enableElpa ? false

, elpa

, cudaPackages

, rocmPackages

, config

, gpuBackend ? (

  if config.cudaSupport

  then "cuda"

  else if config.rocmSupport

  then "rocm"

  else "none"

)

{

  lib,

  stdenv,

  fetchFromGitHub,

  mpiCheckPhaseHook,

  python3,

  gfortran,

  blas,

  lapack,

  fftw,

  libint,

  libvori,

  libxc,

  dftd4,

  mctc-lib,

  mstore,

  multicharge,

  mpi,

  gsl,

  scalapack,

  openssh,

  makeWrapper,

  libxsmm,

  spglib,

  which,

  pkg-config,

  plumed,

  zlib,

  hdf5-fortran,

  sirius,

  libvdwxc,

  spla,

  spfft,

  enableElpa ? false,

  elpa,

  cudaPackages,

  rocmPackages,

  config,

  gpuBackend ? (

    if config.cudaSupport then

      "cuda"

    else if config.rocmSupport then

      "rocm"

    else

      "none"

  ),

  # Change to a value suitable for your target GPU.

  # For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu

  # and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems

, gpuVersion ? ( if gpuBackend == "cuda" then "A100" else "Mi100" )

, gpuArch ? ( if gpuBackend == "cuda" then "sm_80" else "gfx908" )

  gpuVersion ? (if gpuBackend == "cuda" then "A100" else "Mi100"),

  gpuArch ? (if gpuBackend == "cuda" then "sm_80" else "gfx908"),

}:



assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];

assert builtins.elem gpuBackend [

  "none"

  "cuda"

  "rocm"

];



let

  cp2kVersion = "psmp";
@@ -74,10 +80,16 @@ stdenv.mkDerivation rec { 
    ./remove-compiler-options.patch

  ];



  nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]

    ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;

  nativeBuildInputs = [

    python3

    which

    openssh

    makeWrapper

    pkg-config

  ] ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;



  buildInputs = [

  buildInputs =

    [

      gfortran

      fftw

      gsl
@@ -107,14 +119,14 @@ stdenv.mkDerivation rec { 
      cudaPackages.cuda_cudart

      cudaPackages.libcublas

      cudaPackages.cuda_nvrtc

  ] ++ lib.optionals (gpuBackend == "rocm") [

    ]

    ++ lib.optionals (gpuBackend == "rocm") [

      rocmPackages.clr

      rocmPackages.rocm-core

      rocmPackages.hipblas

      rocmPackages.hipfft

      rocmPackages.rocblas

  ]

  ;

    ];



  propagatedBuildInputs = [ (lib.getBin mpi) ];

  propagatedUserEnvPkgs = [ mpi ];
@@ -165,8 +177,14 @@ stdenv.mkDerivation rec { 
                 -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \

                 -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \

                 -D__DFTD4 \

                 ${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \

                 ${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}

                 ${

                   lib.strings.optionalString (

                     gpuBackend == "cuda"

                   ) "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"

                 } \

                 ${

                   lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"

                 }

    CFLAGS    = -fopenmp

    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \

                 -ftree-vectorize -funroll-loops -msse2 \
@@ -189,12 +207,15 @@ stdenv.mkDerivation rec { 
                 -lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \

                 -lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \

                 -ldftd4 -lmstore -lmulticharge -lmctc-lib \

                 ${lib.strings.optionalString (gpuBackend == "cuda") ''

                 ${

                   lib.strings.optionalString (gpuBackend == "cuda") ''

                     -L${cudaPackages.cuda_cudart}/lib/stubs/ \

                     -lcudart -lnvrtc -lcuda -lcublas

                   ''

                 } \

                 ${lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"}

                 ${

                   lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"

                 }

    LDFLAGS    = \$(FCFLAGS) \$(LIBS)

    include ${plumed}/lib/plumed/src/lib/Plumed.inc

    EOF
@@ -238,7 +259,9 @@ stdenv.mkDerivation rec { 
    runHook postInstall

  '';



  passthru = { inherit mpi; };

  passthru = {

    inherit mpi;

  };



  meta = {

    description = "Quantum chemistry and solid state physics program";