Merge pull request #129662 from sheepforce/cp2k

CP2K: init at 8.1.0

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

@@ -0,0 +1,117 @@
+{ lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack
+, fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper
+, libxsmm, spglib, which
+} :
+
+let
+  cp2kVersion = "psmp";
+  arch = "Linux-x86-64-gfortran";
+
+in stdenv.mkDerivation rec {
+  pname = "cp2k";
+  version = "8.2.0";
+
+  src = fetchFromGitHub {
+    owner = "cp2k";
+    repo = "cp2k";
+    rev = "v${version}";
+    sha256 = "0kykq5p318hxjzd4gzqjwv9gqshbdvbg0gnjbd9bdfjx1r6jkjn3";
+    fetchSubmodules = true;
+  };
+
+  nativeBuildInputs = [ python3 which openssh makeWrapper ];
+  buildInputs = [
+    gfortran
+    fftw
+    gsl
+    libint
+    libvori
+    libxc
+    libxsmm
+    spglib
+    scalapack
+    blas
+    lapack
+  ];
+
+  propagatedBuildInputs = [ mpi ];
+  propagatedUserEnvPkgs = [ mpi ];
+
+  makeFlags = [
+    "ARCH=${arch}"
+    "VERSION=${cp2kVersion}"
+  ];
+
+  doCheck = true;
+
+  enableParallelBuilding = true;
+
+  postPatch = ''
+    patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
+    substituteInPlace exts/dbcsr/.cp2k/Makefile --replace '/usr/bin/env python3' '${python3}/bin/python'
+  '';
+
+  configurePhase = ''
+    cat > arch/${arch}.${cp2kVersion} << EOF
+    CC         = mpicc
+    CPP        =
+    FC         = mpif90
+    LD         = mpif90
+    AR         = ar -r
+    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
+    CFLAGS    = -fopenmp
+    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
+                 -ftree-vectorize -funroll-loops -msse2 \
+                 -std=f2008 \
+                 -fopenmp -ftree-vectorize -funroll-loops \
+                 -I${libxc}/include -I${libxsmm}/include \
+                 -I${libint}/include
+    LIBS       = -lfftw3 -lfftw3_threads \
+                 -lscalapack -lblas -llapack \
+                 -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
+                 -lint2 -lstdc++ -lvori \
+                 -lgomp -lpthread -lm \
+                 -fopenmp
+    LDFLAGS    = \$(FCFLAGS) \$(LIBS)
+    EOF
+  '';
+
+  checkPhase = ''
+    export OMP_NUM_THREADS=1
+
+    export HYDRA_IFACE=lo  # Fix to make mpich run in a sandbox
+    export OMPI_MCA_rmaps_base_oversubscribe=1
+    export CP2K_DATA_DIR=data
+
+    mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}
+  '';
+
+  installPhase = ''
+    mkdir -p $out/bin $out/share/cp2k
+
+    cp exe/${arch}/* $out/bin
+
+    for i in cp2k cp2k_shell graph; do
+      wrapProgram $out/bin/$i.${cp2kVersion} \
+        --set-default CP2K_DATA_DIR $out/share/cp2k
+    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
+  '';
+
+  passthru = { inherit mpi; };
+
+  meta = with lib; {
+    description = "Quantum chemistry and solid state physics program";
+    homepage = "https://www.cp2k.org";
+    license = licenses.gpl2Plus;
+    maintainers = [ maintainers.sheepforce ];
+    platforms = [ "x86_64-linux" ];
+  };
+}

pkgs/development/libraries/fftw/default.nix

@@ -1,4 +1,4 @@
-{ fetchurl, stdenv, lib, llvmPackages ? null, precision ? "double", perl }:
+{ fetchurl, stdenv, lib, gfortran, llvmPackages ? null, precision ? "double", perl }:
 
 with lib;
 
@@ -25,6 +25,8 @@ stdenv.mkDerivation {
     ++ optional withDoc "info"; # it's dev-doc only
   outputBin = "dev"; # fftw-wisdom
 
+  nativeBuildInputs = [ gfortran ];
+
   buildInputs = lib.optionals stdenv.cc.isClang [
     # TODO: This may mismatch the LLVM version sin the stdenv, see #79818.
     llvmPackages.openmp

pkgs/top-level/all-packages.nix

@@ -29639,6 +29639,8 @@ in
 
   chemtool = callPackage ../applications/science/chemistry/chemtool { };
 
+  cp2k = callPackage ../applications/science/chemistry/cp2k { };
+
   d-seams = callPackage ../applications/science/chemistry/d-seams {};
 
   gwyddion = callPackage ../applications/science/chemistry/gwyddion {};