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update crest to 3.0.2 #39

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update crest to 3.0.2 #39

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@marcelmbn marcelmbn added the enhancement New feature or request label Nov 21, 2024
@marcelmbn marcelmbn self-assigned this Nov 21, 2024
@marcelmbn marcelmbn force-pushed the update/crest branch 3 times, most recently from d6479ce to 499ea81 Compare November 21, 2024 12:02
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@pprcht, can you help with the brew formula for crest-3.0.2? If you're interested, please have a look at https://github.com/grimme-lab/homebrew-qc/blob/main/Formula/crest.rb and the proposed changes to the file in this PR.

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marcelmbn commented Nov 21, 2024 •
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Apparently, test-drive is not found by cmake even though it's among the crest dependencies in the formula and the installation does not produce any errors.

-- The C compiler identification is GNU 14.2.0
  -- The Fortran compiler identification is GNU 14.2.0
  -- Checking whether C compiler has -isysroot
  -- Checking whether C compiler has -isysroot - yes
  -- Checking whether C compiler supports OSX deployment target flag
  -- Checking whether C compiler supports OSX deployment target flag - yes
  -- Detecting C compiler ABI info
  -- Detecting C compiler ABI info - done
  -- Check for working C compiler: /opt/homebrew/Library/Homebrew/shims/mac/super/gcc-14 - skipped
  -- Detecting C compile features
  -- Detecting C compile features - done
  -- Checking whether Fortran compiler has -isysroot
  -- Checking whether Fortran compiler has -isysroot - yes
  -- Checking whether Fortran compiler supports OSX deployment target flag
  -- Checking whether Fortran compiler supports OSX deployment target flag - yes
  -- Detecting Fortran compiler ABI info
  -- Detecting Fortran compiler ABI info - done
  -- Check for working Fortran compiler: /opt/homebrew/bin/gfortran - skipped
  fatal: not a git repository (or any of the parent directories): .git
  -- Looking for Fortran sgemm
  -- Looking for Fortran sgemm - not found
  -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
  -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
  -- Found Threads: TRUE
  -- Looking for Fortran sgemm
  -- Looking for Fortran sgemm - found
  -- Found BLAS: /opt/homebrew/opt/openblas/lib/libopenblas.dylib
  -- Looking for Fortran cheev
  -- Looking for Fortran cheev - found
  -- Found LAPACK: /opt/homebrew/opt/openblas/lib/libopenblas.dylib;-lm;-ldl
  -- Found OpenMP_C: -fopenmp (found version "4.5")
  -- Found OpenMP_Fortran: -fopenmp (found version "4.5")
  -- Found OpenMP: TRUE (found version "4.5")
  -- OpenMP::OpenMP_Fortran is linking the following libraries:
  -- /opt/homebrew/opt/gcc/lib/gcc/14/libgomp.dylib
  -- libopenblas was found as part of LAPACK
  -- Could NOT find test-drive (missing: test-drive_DIR)
  -- Retrieving test-drive from https://github.com/fortran-lang/test-drive
  CMake Error at /opt/homebrew/Library/Homebrew/cmake/trap_fetchcontent_provider.cmake:12 (message):
    Refusing to populate dependency 'test-drive' with FetchContent while
    building in Homebrew, please use a formula dependency or add a resource to
    the formula.
  Call Stack (most recent call first):
    /opt/homebrew/opt/cmake/share/cmake/Modules/FetchContent.cmake:24[68](https://github.com/grimme-lab/homebrew-qc/actions/runs/11953094953/job/33320248571?pr=39#step:8:69):EVAL:1 (trap_fetchcontent_provider)
    /opt/homebrew/opt/cmake/share/cmake/Modules/FetchContent.cmake:2468 (cmake_language)
    /opt/homebrew/opt/cmake/share/cmake/Modules/FetchContent.cmake:2314 (__FetchContent_MakeAvailable_eval_code)
    config/modules/crest-utils.cmake:123 (FetchContent_MakeAvailable)
    config/modules/Findtest-drive.cmake:27 (crest_find_package)
    CMakeLists.txt:78 (find_package)
  
  
  -- Configuring incomplete, errors occurred!

@marcelmbn marcelmbn mentioned this pull request Nov 21, 2024
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pprcht commented Nov 21, 2024

Sorry, I have no experience with brew whatsoever. No idea who set up this recipe.

CMake seems to block the download of test-drive according to the message, if there is another way to let brew itself download the repo and put it to the right place before starting the cmake call that's probably necessary. We do this in the conda recipe as well.

@marcelmbn marcelmbn linked an issue Nov 21, 2024 that may be closed by this pull request
Update crest formula #44
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Update crest formula
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