cp2k: 2025.1 -> 2025.2, switch to cmake build

Author: sheepforce

pkgs/by-name/cp/cp2k/package.nix

@@ -3,18 +3,19 @@
   stdenv,
   fetchFromGitHub,
   mpiCheckPhaseHook,
+  cmake,
   python3,
   gfortran,
   blas,
   lapack,
+  dbcsr,
   fftw,
   libint,
   libvori,
   libxc,
   dftd4,
-  mctc-lib,
-  mstore,
-  multicharge,
+  simple-dftd3,
+  tblite,
   mpi,
   gsl,
   scalapack,
@@ -30,6 +31,10 @@
   libvdwxc,
   spla,
   spfft,
+  trexio,
+  toml-f,
+  greenx,
+  gmp,
   enableElpa ? false,
   elpa,
   cudaPackages,
@@ -44,10 +49,9 @@
       "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"),
+  # see https://github.com/cp2k/cp2k/blob/master/CMakeLists.txt#L433
+  hipTarget ? "gfx908",
+  cudaTarget ? "80",
 }:
 
 assert builtins.elem gpuBackend [
@@ -56,31 +60,30 @@ assert builtins.elem gpuBackend [
   "rocm"
 ];
 
-let
-  cp2kVersion = "psmp";
-  arch = "Linux-x86-64-gfortran";
-
-in
 stdenv.mkDerivation rec {
   pname = "cp2k";
-  version = "2025.1";
+  version = "2025.2";
 
   src = fetchFromGitHub {
     owner = "cp2k";
     repo = "cp2k";
-    tag = "v${version}";
-    hash = "sha256-04AFiEuv+EYubZVoYErQDdr9zipKlF7Gqy8DrUaYUMk=";
+    rev = "v${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
@@ -95,22 +98,26 @@ stdenv.mkDerivation rec {
     libvori
     libxc
     dftd4
-    mctc-lib
-    mstore
-    multicharge
+    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") [
@@ -129,137 +136,73 @@ stdenv.mkDerivation rec {
   propagatedBuildInputs = [ (lib.getBin mpi) ];
   propagatedUserEnvPkgs = [ mpi ];
 
-  makeFlags = [
-    "ARCH=${arch}"
-    "VERSION=${cp2kVersion}"
-  ];
-
-  doCheck = gpuBackend == "none";
-
-  enableParallelBuilding = true;
-
   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'
   '';
 
-  configurePhase = ''
-    runHook preConfigure
-
-    cat > arch/${arch}.${cp2kVersion} << EOF
-    CC         = mpicc
-    CPP        =
-    FC         = mpif90
-    LD         = mpif90
-    AR         = ar -r
-    ${lib.strings.optionalString (gpuBackend == "cuda") ''
-      OFFLOAD_CC = nvcc
-      OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
-      OFFLOAD_TARGET = cuda
-      GPUVER = ${gpuVersion}
-      CXX = mpicxx
-      CXXFLAGS = -std=c++11 -fopenmp
-    ''}
-    ${lib.strings.optionalString (gpuBackend == "rocm") ''
-      GPUVER = ${gpuVersion}
-      OFFLOAD_CC = hipcc
-      OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}
-      OFFLOAD_TARGET = hip
-      CXX = mpicxx
-      CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__
-    ''}
-    DFLAGS     = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
-                 -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
-                 -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"}
-    CFLAGS    = -fopenmp
-    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-                 -ftree-vectorize -funroll-loops -msse2 \
-                 -std=f2008 \
-                 -fopenmp -ftree-vectorize -funroll-loops \
-                   ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
-                 -I${lib.getDev libint}/include  \
-                 -I${lib.getDev sirius}/include/sirius \
-                 -I${lib.getDev libxc}/include \
-                 -I${lib.getDev dftd4}/include/dftd4 \
-                 -I${lib.getDev libxsmm}/include \
-                 -I${lib.getDev hdf5-fortran}/include \
-                 -fallow-argument-mismatch
-    LIBS       = -lfftw3 -lfftw3_threads \
-                 -lscalapack -lblas -llapack \
-                 -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
-                 -lint2 -lstdc++ -lvori \
-                 -lgomp -lpthread -lm \
-                 -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
-                 -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 \
-                 ${
-                   lib.strings.optionalString (gpuBackend == "cuda") ''
-                     -L${cudaPackages.cuda_cudart}/lib/stubs/ \
-                     -lcudart -lnvrtc -lcuda -lcublas
-                   ''
-                 } \
-                 ${lib.strings.optionalString (
-                   gpuBackend == "rocm"
-                 ) "-lamdhip64 -lhipfft -lhipblas -lrocblas"}
-    LDFLAGS    = \$(FCFLAGS) \$(LIBS)
-    include ${plumed}/lib/plumed/src/lib/Plumed.inc
-    EOF
-
-    runHook postConfigure
-  '';
+  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
   ];
 
-  checkPhase = ''
-    runHook preCheck
+  passthru = {
+    inherit mpi;
+  };
 
-    export CP2K_DATA_DIR=data
-    mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}
+  postInstall = ''
+    mkdir -p $out/share/cp2k
+    cp -r ../data/* $out/share/cp2k
 
-    runHook postCheck
+    for i in $out/bin/*; do
+      wrapProgram $i \
+        --set-default CP2K_DATA_DIR $out/share/cp2k \
+        --set-default OMP_NUM_THREADS 1
+    done
   '';
 
-  installPhase = ''
-    runHook preInstall
-
-    mkdir -p $out/bin $out/share/cp2k
+  doInstallCheck = gpuBackend == "none";
 
-    cp exe/${arch}/* $out/bin
-    rm $out/bin/*_unittest.*
+  installCheckPhase = ''
+    runHook preInstallCheck
 
-    for i in cp2k cp2k_shell graph; do
-      wrapProgram $out/bin/$i.${cp2kVersion} \
-        --set-default CP2K_DATA_DIR $out/share/cp2k
+    for TEST in $out/bin/{dbt_tas,dbt,libcp2k,parallel_rng_types,gx_ac}_unittest.psmp; do
+      mpirun -n 2 $TEST
     done
 
-    wrapProgram $out/bin/cp2k.popt \
-      --set-default CP2K_DATA_DIR $out/share/cp2k \
-      --set OMP_NUM_THREADS 1
-
-    cp -r data/* $out/share/cp2k
-
-    runHook postInstall
+    runHook postInstallCheck
   '';
 
-  passthru = {
-    inherit mpi;
-  };
-
   meta = {
     description = "Quantum chemistry and solid state physics program";
     homepage = "https://www.cp2k.org";

pkgs/by-name/cp/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@

pkgs/top-level/all-packages.nix

@@ -14545,6 +14545,75 @@ with pkgs;
 
   siesta-mpi = callPackage ../applications/science/chemistry/siesta { useMpi = true; };
 
+  cp2k =
+    # CP2K requires all dependencies from the Grimme ecosystem to be build with
+    # CMake instead of Meson. Unfortunately most other consumers require meson
+    let
+      grimmeCmake = lib.makeScope pkgs.newScope (self: {
+        mctc-lib = pkgs.mctc-lib.override {
+          buildType = "cmake";
+          inherit (self) jonquil toml-f;
+        };
+
+        toml-f = pkgs.toml-f.override {
+          buildType = "cmake";
+          inherit (self) test-drive;
+        };
+
+        dftd4 = pkgs.dftd4.override {
+          buildType = "cmake";
+          inherit (self) mstore mctc-lib multicharge;
+        };
+
+        jonquil = pkgs.jonquil.override {
+          buildType = "cmake";
+          inherit (self) toml-f test-drive;
+        };
+
+        mstore = pkgs.mstore.override {
+          buildType = "cmake";
+          inherit (self) mctc-lib;
+        };
+
+        multicharge = pkgs.multicharge.override {
+          buildType = "cmake";
+          inherit (self) mctc-lib mstore;
+        };
+
+        test-drive = pkgs.test-drive.override { buildType = "cmake"; };
+
+        simple-dftd3 = pkgs.simple-dftd3.override {
+          buildType = "cmake";
+          inherit (self) mctc-lib mstore toml-f;
+        };
+
+        tblite = pkgs.tblite.override {
+          buildType = "cmake";
+          inherit (self)
+            mctc-lib
+            mstore
+            toml-f
+            multicharge
+            dftd4
+            simple-dftd3
+            ;
+        };
+
+        sirius = pkgs.sirius.override {
+          inherit (self)
+            mctc-lib
+            toml-f
+            multicharge
+            dftd4
+            simple-dftd3
+            ;
+        };
+      });
+    in
+    grimmeCmake.callPackage ../by-name/cp/cp2k/package.nix {
+      libxc = pkgs.libxc_7;
+    };
+
   ### SCIENCE/GEOMETRY
 
   ### SCIENCE/BENCHMARK