127 lines
3.5 KiB
Nix
127 lines
3.5 KiB
Nix
{ lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack
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, fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper
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, libxsmm, spglib, which, pkg-config, plumed, zlib
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, enableElpa ? false
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, elpa
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} :
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let
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cp2kVersion = "psmp";
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arch = "Linux-x86-64-gfortran";
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in stdenv.mkDerivation rec {
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pname = "cp2k";
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version = "2023.1";
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src = fetchFromGitHub {
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owner = "cp2k";
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repo = "cp2k";
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rev = "v${version}";
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hash = "sha256-SG5Gz0cDiSfbSZ8m4K+eARMLU4iMk/xK3esN5yt05RE=";
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fetchSubmodules = true;
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};
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nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ];
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buildInputs = [
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gfortran
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fftw
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gsl
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libint
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libvori
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libxc
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libxsmm
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spglib
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scalapack
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blas
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lapack
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plumed
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zlib
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] ++ lib.optional enableElpa elpa;
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propagatedBuildInputs = [ mpi ];
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propagatedUserEnvPkgs = [ mpi ];
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makeFlags = [
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"ARCH=${arch}"
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"VERSION=${cp2kVersion}"
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];
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doCheck = true;
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enableParallelBuilding = true;
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postPatch = ''
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patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
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substituteInPlace exts/build_dbcsr/Makefile \
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--replace '/usr/bin/env python3' '${python3}/bin/python' \
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--replace 'SHELL = /bin/sh' 'SHELL = bash'
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'';
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configurePhase = ''
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cat > arch/${arch}.${cp2kVersion} << EOF
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CC = mpicc
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CPP =
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FC = mpif90
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LD = mpif90
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AR = ar -r
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DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
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-D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
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-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \
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-D__PLUMED2
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CFLAGS = -fopenmp
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FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
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-ftree-vectorize -funroll-loops -msse2 \
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-std=f2008 \
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-fopenmp -ftree-vectorize -funroll-loops \
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-I${libxc}/include -I${libxsmm}/include \
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-I${libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"}
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LIBS = -lfftw3 -lfftw3_threads \
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-lscalapack -lblas -llapack \
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-lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
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-lint2 -lstdc++ -lvori \
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-lgomp -lpthread -lm \
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-fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
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-lz -ldl -lstdc++ ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
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-lplumed
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LDFLAGS = \$(FCFLAGS) \$(LIBS)
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include ${plumed}/lib/plumed/src/lib/Plumed.inc
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EOF
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'';
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checkPhase = ''
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export OMP_NUM_THREADS=1
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export HYDRA_IFACE=lo # Fix to make mpich run in a sandbox
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export OMPI_MCA_rmaps_base_oversubscribe=1
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export CP2K_DATA_DIR=data
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mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}
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'';
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installPhase = ''
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mkdir -p $out/bin $out/share/cp2k
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cp exe/${arch}/* $out/bin
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for i in cp2k cp2k_shell graph; do
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wrapProgram $out/bin/$i.${cp2kVersion} \
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--set-default CP2K_DATA_DIR $out/share/cp2k
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done
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wrapProgram $out/bin/cp2k.popt \
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--set-default CP2K_DATA_DIR $out/share/cp2k \
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--set OMP_NUM_THREADS 1
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cp -r data/* $out/share/cp2k
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'';
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passthru = { inherit mpi; };
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meta = with lib; {
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description = "Quantum chemistry and solid state physics program";
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homepage = "https://www.cp2k.org";
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license = licenses.gpl2Plus;
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maintainers = [ maintainers.sheepforce ];
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platforms = [ "x86_64-linux" ];
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};
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}
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