Merge pull request #332992 from markuskowa/upd-cp2k (236102c7) · Commits · mdf / nixpkgs

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

+13 −2

Original line number	Diff line number	Diff line
		@@ -10,6 +10,10 @@
		, libint
		, libvori
		, libxc
		, dftd4
		, mctc-lib
		, mstore
		, multicharge
		, mpi
		, gsl
		, scalapack
		@@ -54,13 +58,13 @@ let
		in
		stdenv.mkDerivation rec {
		pname = "cp2k";
		version = "2024.1";
		version = "2024.2";

		src = fetchFromGitHub {
		owner = "cp2k";
		repo = "cp2k";
		rev = "v${version}";
		hash = "sha256-6PB6wjdTOa55dXV7QIsjxI77hhc95WFEjNePfupBUJQ=";
		hash = "sha256-KXxqzapdPZggFlxX1rkNcxEYb2+aQIPFclFspxII7aE=";
		fetchSubmodules = true;
		};

		@@ -80,6 +84,10 @@ stdenv.mkDerivation rec {
		libint
		libvori
		libxc
		dftd4
		mctc-lib
		mstore
		multicharge
		libxsmm
		mpi
		spglib
		@@ -154,6 +162,7 @@ stdenv.mkDerivation rec {
		-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"} \
		${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
		CFLAGS = -fopenmp
		@@ -165,6 +174,7 @@ stdenv.mkDerivation rec {
		-I${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
		@@ -176,6 +186,7 @@ stdenv.mkDerivation rec {
		-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

pkgs/development/libraries/science/chemistry/dftd4/default.nix

+5 −0

Original line number	Diff line number	Diff line
		@@ -26,6 +26,11 @@ stdenv.mkDerivation rec {
		hash = "sha256-VIV9953hx0MZupOARdH+P1h7JtZeJmTlqtO8si+lwdU=";
		};

		patches = [
		# Make sure fortran headers are installed directly in /include
		./fortran-module-dir.patch
		];

		nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];

		buildInputs = [ blas lapack mctc-lib mstore multicharge ];

pkgs/development/libraries/science/chemistry/dftd4/fortran-module-dir.patch

0 → 100644

+56 −0

Original line number	Diff line number	Diff line
		diff --git a/CMakeLists.txt b/CMakeLists.txt
		index f222aab..262b505 100644
		--- a/CMakeLists.txt
		+++ b/CMakeLists.txt
		@@ -89,7 +89,6 @@ target_include_directories(
		$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
		$<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/include>
		$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>
		- $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/${module-dir}>
		)
		target_include_directories(
		"${PROJECT_NAME}-lib"
		@@ -132,7 +131,7 @@ install(
		install(
		DIRECTORY
		"${CMAKE_CURRENT_BINARY_DIR}/include/"
		- DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${module-dir}"
		+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/"
		)
		if(WITH_API)
		enable_language("C")
		diff --git a/config/template.cmake b/config/template.cmake
		index 8b5141d..8f94d66 100644
		--- a/config/template.cmake
		+++ b/config/template.cmake
		@@ -6,7 +6,6 @@ set("@PROJECT_NAME@_WITH_OpenMP" @WITH_OpenMP@)
		set(
		"@PROJECT_NAME@_INCLUDE_DIRS"
		"@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@"
		- "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@/@module-dir@"
		)
		list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}")

		diff --git a/config/template.pc b/config/template.pc
		index 3d6efbb..fea69e4 100644
		--- a/config/template.pc
		+++ b/config/template.pc
		@@ -6,4 +6,4 @@ Name: @PROJECT_NAME@
		Description: @PROJECT_DESCRIPTION@
		Version: @PROJECT_VERSION@
		Libs: -L${libdir} -l@PROJECT_NAME@
		-Cflags: -I${includedir} -I${includedir}/@module-dir@
		+Cflags: -I${includedir} -I${includedir}/
		diff --git a/meson.build b/meson.build
		index c9e9c58..ac8f0bd 100644
		--- a/meson.build
		+++ b/meson.build
		@@ -83,7 +83,7 @@ if install
		)
		endif

		- module_id = meson.project_name() / fc_id + '-' + fc.version()
		+ module_id = meson.project_name()
		meson.add_install_script(
		find_program(files('config'/'install-mod.py')),
		get_option('includedir') / module_id,

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