Unverified Commit 236102c7 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

Merge pull request #332992 from markuskowa/upd-cp2k 

cp2k: 24.1 -> 24.2
parents e1843587 e7b76920

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,