i removed the option to build dbcsr with cp2k algether. The cmake build will fail for sure.

Thanks, that seems to work well

except that their CI uses a functionality I just deleted.... we have to switch to spack...

We're actually almost ready to build DBCSR via the toolchain (#351). All that's left is to hook up this script to here and here.

@mtaillefumier, since you are already touching CMake, would you mind adding the following?

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 7126fa42a..a2664e2b5 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1585,6 +1585,7 @@ target_compile_definitions(
          $<$<CONFIG:COVERAGE>:__NO_ABORT>
          $<$<CONFIG:DEBUG>:__HAS_IEEE_EXCEPTIONS>
          $<$<CONFIG:DEBUG>:__CHECK_DIAG>
+         $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08>
          $<$<BOOL:${CP2K_USE_PEXSI}>:__PEXSI>
          $<$<BOOL:${CP2K_USE_PLUMED2}>:__PLUMED2>
          $<$<BOOL:${CP2K_USE_QUIP}>:__QUIP>

Otherwise CP2K doesn't compile with the latest version of MPICH (which requires -DCP2K_USE_MPI_F08=ON.

Related to cp2k/dbcsr#661.

We're actually almost ready to build DBCSR via the toolchain (#351). All that's left is to hook up this script to here and here.

thanks I will take care of it then.

$<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08>

it is already there. But it is -DCP2K_ENABLE_MPI_F08 not -DCP2K_USE_MPI_F08

the toolchain is giving me some resistance. I would propose to ignore the toolchain for the time being and merge this PR after I fix the compilation issue.

 341 |          CALL mp_group%set_handle(eri%mp_group%get_handle())
      |                                                          1
Error: 'get_handle' at (1) is not an inquiry reference to an intrinsic type component 'mp_group'

any idea why it fails now ?

any idea why it fails now ?

It's probably a botched merge with d5cf19b. Try to rebase your branch onto the latest master.

any idea why it fails now ?

It's probably a botched merge with d5cf19b. Try to rebase your branch onto the latest master.

Thanks. I just rebased to master. Let's give it a try. I am also trying to fix the compilation warnings with fromtran flags been passed to gcc. I can not reproduce it locally though

I am also passing the compilation flags the proper way instead of tinkering with CMAKE_FORTRAN_FLAGS.... Sorry if it is taking so long.

I found the root of the problem. DBCSR should be 2.6.0 not 2.5.0

thanks