Merge pull request #312164 from markuskowa/fix-closure-cp2k (7785bc31) · Commits · nix / nixpkgs

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

+13 −4

Original line number	Diff line number	Diff line
		@@ -64,6 +64,12 @@ stdenv.mkDerivation rec {
		fetchSubmodules = true;
		};

		patches = [
		# Remove the build command line from the source.
		# This avoids dependencies to .dev inputs
		./remove-compiler-options.patch
		];

		nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]
		++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;

		@@ -75,6 +81,7 @@ stdenv.mkDerivation rec {
		libvori
		libxc
		libxsmm
		mpi
		spglib
		scalapack
		blas
		@@ -101,7 +108,7 @@ stdenv.mkDerivation rec {
		]
		;

		propagatedBuildInputs = [ mpi ];
		propagatedBuildInputs = [ (lib.getBin mpi) ];
		propagatedUserEnvPkgs = [ mpi ];

		makeFlags = [
		@@ -149,14 +156,16 @@ stdenv.mkDerivation rec {
		-D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \
		${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \
		${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
		CFLAGS = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include
		CFLAGS = -fopenmp
		FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
		-ftree-vectorize -funroll-loops -msse2 \
		-std=f2008 \
		-fopenmp -ftree-vectorize -funroll-loops \
		-I${lib.getDev libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
		${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
		-I${lib.getDev libint}/include \
		-I${lib.getDev sirius}/include/sirius \
		-I${lib.getDev libxc}/include -I${lib.getDev libxsmm}/include \
		-I${lib.getDev libxc}/include \
		-I${lib.getDev libxsmm}/include \
		-I${lib.getDev hdf5-fortran}/include \
		-fallow-argument-mismatch
		LIBS = -lfftw3 -lfftw3_threads \

pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch

0 → 100644

+37 −0

Original line number	Diff line number	Diff line
		diff --git a/src/start/cp2k.F b/src/start/cp2k.F
		index f69146ea3..a195f0620 100644
		--- a/src/start/cp2k.F
		+++ b/src/start/cp2k.F
		@@ -58,8 +58,7 @@ PROGRAM cp2k
		USE input_cp2k, ONLY: create_cp2k_root_section
		USE input_section_types, ONLY: section_release,&
		section_type
		- USE iso_fortran_env, ONLY: compiler_options,&
		- compiler_version
		+ USE iso_fortran_env, ONLY: compiler_version
		USE kinds, ONLY: default_path_length
		USE machine, ONLY: default_output_unit
		#include "../base/base_uses.f90"
		@@ -70,7 +69,6 @@ PROGRAM cp2k
		arg_att, command
		CHARACTER(LEN=default_path_length), &
		DIMENSION(:, :), ALLOCATABLE :: initial_variables, initial_variables_tmp
		- CHARACTER(LEN=:), ALLOCATABLE :: compiler_options_string
		INTEGER :: output_unit, l, i, var_set_sep, inp_var_idx
		INTEGER :: ierr, i_arg
		LOGICAL :: check, usage, echo_input, command_line_error
		@@ -328,14 +326,6 @@ PROGRAM cp2k
		WRITE (output_unit, "(T2,A)") cp2k_version, &
		"Source code revision "//TRIM(compile_revision), &
		TRIM(cp2k_flags())
		- compiler_options_string = compiler_options()
		- WRITE (output_unit, "(T2,A,A)") "compiler: ", compiler_version()
		- WRITE (output_unit, "(T2,A)") "compiler options:"
		- DO i = 0, (LEN(compiler_options_string) - 1)/68
		- WRITE (output_unit, "(T4,A)") &
		- compiler_options_string(i68 + 1:MIN(LEN(compiler_options_string), (i + 1)68))
		- END DO
		- DEALLOCATE (compiler_options_string)
		END IF
		END IF

pkgs/by-name/si/sirius/package.nix

+5 −1

Original line number	Diff line number	Diff line
		@@ -47,6 +47,9 @@ stdenv.mkDerivation rec {
		hash = "sha256-DYie6ufgZNqg7ohlIed3Bo+sqLKHOxWXTwAkea2guLk=";
		};


		outputs = [ "out" "dev" ];

		nativeBuildInputs = [
		cmake
		gfortran
		@@ -60,6 +63,7 @@ stdenv.mkDerivation rec {
		libxc
		hdf5
		umpire
		mpi
		spglib
		spfft
		spla
		@@ -80,7 +84,7 @@ stdenv.mkDerivation rec {
		] ++ lib.optional stdenv.isDarwin llvmPackages.openmp
		;

		propagatedBuildInputs = [ mpi ];
		propagatedBuildInputs = [ (lib.getBin mpi) ];

		CXXFLAGS = [
		# GCC 13: error: 'uintptr_t' in namespace 'std' does not name a type

pkgs/by-name/sp/spfft/package.nix

+1 −2

Original line number	Diff line number	Diff line
		@@ -38,6 +38,7 @@ stdenv.mkDerivation rec {

		buildInputs = [
		fftw
		mpi
		] ++ lib.optionals (gpuBackend == "cuda") [
		cudaPackages.libcufft
		cudaPackages.cuda_cudart
		@@ -48,8 +49,6 @@ stdenv.mkDerivation rec {
		] ++ lib.optional stdenv.isDarwin llvmPackages.openmp
		;

		propagatedBuildInputs = [ mpi ];

		cmakeFlags = [
		"-DSPFFT_OMP=ON"
		"-DSPFFT_MPI=ON"

pkgs/by-name/sp/spla/package.nix

+9 −3

Original line number	Diff line number	Diff line
		@@ -31,6 +31,8 @@ stdenv.mkDerivation rec {
		hash = "sha256-71QpwTsRogH+6Bik9DKwezl9SqwoLxQt4SZ7zw5X6DE=";
		};

		outputs = [ "out" "dev" ];

		postPatch = ''
		substituteInPlace src/gpu_util/gpu_blas_api.hpp \
		--replace '#include <rocblas.h>' '#include <rocblas/rocblas.h>'
		@@ -43,6 +45,7 @@ stdenv.mkDerivation rec {

		buildInputs = [
		blas
		mpi
		]
		++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit
		++ lib.optionals (gpuBackend == "rocm") [
		@@ -51,8 +54,6 @@ stdenv.mkDerivation rec {
		] ++ lib.optional stdenv.isDarwin llvmPackages.openmp
		;

		propagatedBuildInputs = [ mpi ];

		cmakeFlags = [
		"-DSPLA_OMP=ON"
		"-DSPLA_FORTRAN=ON"
		@@ -65,10 +66,15 @@ stdenv.mkDerivation rec {
		++ lib.optional (gpuBackend == "rocm") [ "-DSPLA_GPU_BACKEND=ROCM" ]
		;

		preFixup = ''
		substituteInPlace $out/lib/cmake/SPLA/SPLASharedTargets-release.cmake \
		--replace-fail "\''${_IMPORT_PREFIX}" "$out"
		'';

		meta = with lib; {
		description = "Specialized Parallel Linear Algebra, providing distributed GEMM functionality for specific matrix distributions with optional GPU acceleration";
		homepage = "https://github.com/eth-cscs/spla";
		license = licenses.bsd3;
		maintainers = [ maintainers.sheepforce ];#
		maintainers = [ maintainers.sheepforce ];
		};
		}