cp2k: 2025.1 -> 2025.2, switch to CMake build (#429106)

Author: markuskowa

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

@@ -0,0 +1,213 @@
+{
+  lib,
+  stdenv,
+  fetchFromGitHub,
+  mpiCheckPhaseHook,
+  cmake,
+  python3,
+  gfortran,
+  blas,
+  lapack,
+  dbcsr,
+  fftw,
+  libint,
+  libvori,
+  libxc,
+  dftd4,
+  simple-dftd3,
+  tblite,
+  mpi,
+  gsl,
+  scalapack,
+  makeWrapper,
+  libxsmm,
+  spglib,
+  which,
+  pkg-config,
+  plumed,
+  zlib,
+  hdf5-fortran,
+  sirius,
+  libvdwxc,
+  spla,
+  spfft,
+  trexio,
+  toml-f,
+  greenx,
+  gmp,
+  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.
+  # see https://github.com/cp2k/cp2k/blob/master/CMakeLists.txt#L433
+  hipTarget ? "gfx908",
+  cudaTarget ? "80",
+}:
+
+assert builtins.elem gpuBackend [
+  "none"
+  "cuda"
+  "rocm"
+];
+
+stdenv.mkDerivation rec {
+  pname = "cp2k";
+  version = "2025.2";
+
+  src = fetchFromGitHub {
+    owner = "cp2k";
+    repo = "cp2k";
+    rev = "v${version}";
+    hash = "sha256-vfl5rCoFeGtYuZ7LcsVsESjKxFbN5IYDvBSzOqsd64w=";
+    fetchSubmodules = true;
+  };
+
+  patches = [
+    # Remove the build command line from the source.
+    # This avoids dependencies to .dev inputs
+    ./remove-compiler-options.patch
+
+    # Fix pkg-config path generation
+    ./pkgconfig.patch
+  ];
+
+  nativeBuildInputs = [
+    python3
+    cmake
+    which
+    makeWrapper
+    pkg-config
+  ]
+  ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
+
+  buildInputs = [
+    gfortran
+    fftw
+    gsl
+    libint
+    libvori
+    libxc
+    dftd4
+    simple-dftd3
+    tblite
+    libxsmm
+    mpi
+    spglib
+    scalapack
+    blas
+    lapack
+    dbcsr
+    plumed
+    zlib
+    hdf5-fortran
+    sirius
+    spla
+    spfft
+    libvdwxc
+    trexio
+    toml-f
+    greenx
+    gmp
+  ]
+  ++ lib.optional enableElpa elpa
+  ++ lib.optionals (gpuBackend == "cuda") [
+    cudaPackages.cuda_cudart
+    cudaPackages.libcublas
+    cudaPackages.cuda_nvrtc
+  ]
+  ++ lib.optionals (gpuBackend == "rocm") [
+    rocmPackages.clr
+    rocmPackages.rocm-core
+    rocmPackages.hipblas
+    rocmPackages.hipfft
+    rocmPackages.rocblas
+  ];
+
+  propagatedBuildInputs = [ (lib.getBin mpi) ];
+  propagatedUserEnvPkgs = [ mpi ];
+
+  postPatch = ''
+    patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
+    substituteInPlace exts/build_dbcsr/Makefile \
+      --replace '/usr/bin/env python3' '${python3}/bin/python' \
+      --replace 'SHELL = /bin/sh' 'SHELL = bash'
+  '';
+
+  cmakeFlags = [
+    (lib.strings.cmakeBool "CP2K_USE_DFTD4" true)
+    (lib.strings.cmakeBool "CP2K_USE_TBLITE" true)
+    (lib.strings.cmakeBool "CP2K_USE_FFTW3" true)
+    (lib.strings.cmakeBool "CP2K_USE_HDF5" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBINT2" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBXC" true)
+    (lib.strings.cmakeBool "CP2K_USE_MPI" true)
+    (lib.strings.cmakeBool "CP2K_USE_VORI" true)
+    (lib.strings.cmakeBool "CP2K_USE_TREXIO" true)
+    (lib.strings.cmakeBool "CP2K_USE_SPGLIB" true)
+    (lib.strings.cmakeBool "CP2K_USE_SPLA" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBXSMM" true)
+    (lib.strings.cmakeBool "CP2K_USE_SIRIUS" true)
+    (lib.strings.cmakeBool "CP2K_USE_LIBVDWXC" true)
+    (lib.strings.cmakeBool "CP2K_USE_PLUMED" true)
+    (lib.strings.cmakeBool "CP2K_USE_GREENX" true)
+    (lib.strings.cmakeBool "CP2K_USE_ELPA" enableElpa)
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ]
+  ++ lib.optionals (gpuBackend == "rocm") [
+    (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "HIP")
+    (lib.strings.cmakeFeature "CMAKE_HIP_ARCHITECTURES" hipTarget)
+  ]
+  ++ lib.optionals (gpuBackend == "cuda") [
+    (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "CUDA")
+    (lib.strings.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaTarget)
+  ];
+
+  nativeCheckInputs = [
+    mpiCheckPhaseHook
+  ];
+
+  passthru = {
+    inherit mpi;
+  };
+
+  postInstall = ''
+    mkdir -p $out/share/cp2k
+    cp -r ../data/* $out/share/cp2k
+
+    for i in $out/bin/*; do
+      wrapProgram $i \
+        --set-default CP2K_DATA_DIR $out/share/cp2k \
+        --set-default OMP_NUM_THREADS 1
+    done
+  '';
+
+  doInstallCheck = gpuBackend == "none";
+
+  installCheckPhase = ''
+    runHook preInstallCheck
+
+    for TEST in $out/bin/{dbt_tas,dbt,libcp2k,parallel_rng_types,gx_ac}_unittest.psmp; do
+      mpirun -n 2 $TEST
+    done
+
+    runHook postInstallCheck
+  '';
+
+  meta = {
+    description = "Quantum chemistry and solid state physics program";
+    homepage = "https://www.cp2k.org";
+    license = lib.licenses.gpl2Plus;
+    maintainers = [ lib.maintainers.sheepforce ];
+    platforms = [ "x86_64-linux" ];
+  };
+}

pkgs/applications/science/chemistry/cp2k/pkgconfig.patch

@@ -0,0 +1,14 @@
+diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in
+index 618af55e28..8d08a51a0c 100644
+--- a/cmake/libcp2k.pc.in
++++ b/cmake/libcp2k.pc.in
+@@ -1,7 +1,7 @@
+ prefix="@CMAKE_INSTALL_PREFIX@"
+ exec_prefix="${prefix}"
+-libdir="${prefix}/@CMAKE_INSTALL_LIBDIR@"
+-includedir="${prefix}/@CMAKE_INSTALL_INCLUDEDIR@"
++libdir=CMAKE_INSTALL_FULL_LIBDIR@"
++includedir="@CMAKE_INSTALL_FULL_INCLUDEDIR@"
+ 
+ Name: @PROJECT_NAME@
+ Description: @CMAKE_PROJECT_DESCRIPTION@