cp2k: cleanup, format, move to pkgs/by-name (#344847) (539ef5aa) · Commits · nix / nixpkgs

pkgs/applications/science/chemistry/cp2k/default.nix→pkgs/by-name/cp/cp2k/package.nix

+144 −113

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 ];
		@@ -136,6 +148,8 @@ stdenv.mkDerivation rec {
		'';

		configurePhase = ''
		runHook preConfigure

		cat > arch/${arch}.${cp2kVersion} << EOF
		CC = mpicc
		CPP =
		@@ -163,8 +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 \
		@@ -187,15 +207,20 @@ 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

		runHook postConfigure
		'';

		nativeCheckInputs = [
		@@ -213,6 +238,8 @@ stdenv.mkDerivation rec {
		'';

		installPhase = ''
		runHook preInstall

		mkdir -p $out/bin $out/share/cp2k

		cp exe/${arch}/* $out/bin
		@@ -228,15 +255,19 @@ stdenv.mkDerivation rec {
		--set OMP_NUM_THREADS 1

		cp -r data/* $out/share/cp2k

		runHook postInstall
		'';

		passthru = { inherit mpi; };
		passthru = {
		inherit mpi;
		};

		meta = with lib; {
		meta = {
		description = "Quantum chemistry and solid state physics program";
		homepage = "https://www.cp2k.org";
		license = licenses.gpl2Plus;
		maintainers = [ maintainers.sheepforce ];
		license = lib.licenses.gpl2Plus;
		maintainers = [ lib.maintainers.sheepforce ];
		platforms = [ "x86_64-linux" ];
		};
		}

pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch→pkgs/by-name/cp/cp2k/remove-compiler-options.patch

+0 −0

File moved.

View file

pkgs/top-level/all-packages.nix

+0 −2

Original line number	Diff line number	Diff line
		@@ -36024,8 +36024,6 @@ with pkgs;

		avogadro2 = libsForQt5.callPackage ../applications/science/chemistry/avogadro2 { };

		cp2k = callPackage ../applications/science/chemistry/cp2k { };

		d-seams = callPackage ../applications/science/chemistry/d-seams { };

		ergoscf = callPackage ../applications/science/chemistry/ergoscf { };