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set of patch fixing gromacs build issues when cp2k is build with spack and cmake #3044

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oschuett merged 12 commits into from
Oct 19, 2023
Merged

set of patch fixing gromacs build issues when cp2k is build with spack and cmake #3044

oschuett merged 12 commits into from
Oct 19, 2023

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@mtaillefumier
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@mtaillefumier mtaillefumier commented Oct 16, 2023 •
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@haampie and I have been working on this set of patches that fix various issues when cp2k is build with cmake and used as dependency in gromacs.

  • libcp2k.pc has now all the right information
  • fix various typo in cp2kConfig.cmake (when we use find_package(cp2k))
  • fix the C and C++ std as well. It should one issue in the spack recipe
  • fix the c++ standard in the toolchain.
  • move the findPackage.cmake to a dedicated directory.
  • fix installation directories for modules.
    this PR includes PR Fix a few CMake issues #3041

Co-authored-by: Harmen Stoppels me@harmenstoppels.nl

RMeli
RMeli reviewed Oct 17, 2023
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@mtaillefumier
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mtaillefumier commented Oct 17, 2023

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

@haampie
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haampie commented Oct 17, 2023

Thanks, that seems to work well

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mtaillefumier commented Oct 17, 2023 •
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except that their CI uses a functionality I just deleted.... we have to switch to spack...

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oschuett commented Oct 17, 2023

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.

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RMeli commented Oct 17, 2023 •
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@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.

@RMeli RMeli mentioned this pull request Oct 17, 2023
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mtaillefumier commented Oct 17, 2023

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.

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mtaillefumier commented Oct 17, 2023 

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

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

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mtaillefumier commented Oct 17, 2023

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 ?

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oschuett commented Oct 18, 2023

any idea why it fails now ?

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

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mtaillefumier commented Oct 18, 2023

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

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mtaillefumier commented Oct 18, 2023

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

Mathieu Taillefumier and others added 10 commits October 18, 2023 14:23
Enforce C and CXX standards to C11 and CXX14
eeded31
Fix standard issue in the toolchain
469fdbd
[cmake] install cp2k.pc file
6659564
[cmake] Fix for cp2kConfig.cmake module
a4e114d 
- remove the possibility to build dbcsr and cp2k with the cmake build system
- fix various typos in the cp2kConfig.cmake.in file
- move all FindPackages.cmake in modules directory.
- fix FindPackage.cmake installation in cp2kConfig.cmake

- make pretty, cp2k.pc -> libcp2k.pc

- fix findLapack and findBlas error when cp2kconfig.cmake is called
[cmake] fix typo
60abd8c
@mtaillefumier @RMeli
Update tools/toolchain/scripts/generate_arch_files.sh
2ade311 
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
[cmake] fix build issue within the container
d12d4d8
[cmake] clean the libcp2k.pc.in header
9678d21
[cmake] use find_dependency in the cp2kConfig.cmake
1e55ce5
[ cmake ] convert CP2K_ENABLE_MPI_F08 -> CP2K_USE_MPI_F08
5c3ab47
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mtaillefumier commented Oct 18, 2023

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

@oschuett oschuett merged commit 25e21fa into cp2k:master Oct 19, 2023
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mtaillefumier commented Oct 19, 2023

thanks

@mtaillefumier mtaillefumier deleted the harmen_patch branch October 19, 2023 12:36
@RMeli RMeli mentioned this pull request Oct 20, 2023
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@mtaillefumier @haampie @oschuett @RMeli