find_package error when building with openblas

[minyez]

Describe the bug

When building ABACUS on macOS using cmake (version 3.28.3), gcc, mpich, openblas and scalapack, find_package error is encountered when trying to find BLAS.

-- The CXX compiler identification is GNU 13.2.0
-- Checking whether CXX compiler has -isysroot
-- Checking whether CXX compiler has -isysroot - yes
-- Checking whether CXX compiler supports OSX deployment target flag
-- Checking whether CXX compiler supports OSX deployment target flag - yes
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /opt/homebrew/bin/g++-13 - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found Git: /usr/bin/git (found version "2.39.3 (Apple Git-146)")
-- Found git: attempting to get commit info...
-- Current commit hash: 29b4eedc5
-- Last commit date: Thu Apr 18 12:22:38 2024 +0200
-- Found Cereal: /opt/homebrew/Cellar/cereal/1.3.2/include/cereal
-- Found MPI_CXX: /opt/homebrew/Cellar/mpich/4.1.2/lib/libmpicxx.dylib (found version "4.0")
-- Found MPI: TRUE (found version "4.0")
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Looking for a CUDA compiler
-- Looking for a CUDA compiler - NOTFOUND
-- Found FFTW3: /opt/packages/fftw/3.3.10/gcc-13.2.0-mpich-4.1.2/lib/libfftw3_omp.dylib
CMake Error at cmake/FindBLAS.cmake:8 (find_package):
  find_package maximum nesting depth of 500 exceeded.
Call Stack (most recent call first):
  cmake/FindBLAS.cmake:8 (find_package)
  cmake/FindBLAS.cmake:8 (find_package)
  cmake/FindBLAS.cmake:8 (find_package)
  cmake/FindBLAS.cmake:8 (find_package)
  cmake/FindBLAS.cmake:8 (find_package)
...
  cmake/FindBLAS.cmake:8 (find_package)
  cmake/FindBlas.cmake:8 (find_package)
  cmake/FindLapack.cmake:9 (find_package)
  CMakeLists.txt:398 (find_package)
...

Expected behavior

The configure process should terminate successfully.

To Reproduce

Clone the code and configure the build directory with the following script. Some path variables need to be adapted.

#!/usr/bin/env bash

BUILD_DIR=build

LAPACK="/opt/homebrew/Cellar/openblas/0.3.26/lib"
CEREAL="/opt/homebrew/Cellar/cereal/1.3.2/include/cereal"
# need to adapt following variables
SCALAPACK="/opt/packages/scalapack/2.2.0/gcc-13.2.0-mpich-4.1.2-openblas"
FFTW3="/opt/packages/fftw/3.3.10/gcc-13.2.0-mpich-4.1.2"
LIBXC="/opt/packages/libxc/6.2.2/gcc-13.2.0"

export MPICH_CXX="g++-13"

cmake -B $BUILD_DIR \
    -DCMAKE_CXX_COMPILER=g++-13 \
    -DMPI_CXX_COMPILER=mpicxx \
    -DBLAS_DIR="$LAPACK" \
    -DLAPACK_DIR="$LAPACK" \
    -DSCALAPACK_DIR="$SCALAPACK" \
    -DFFTW3_DIR="$FFTW3" \
    -DCEREAL_INCLUDE_DIR="$CEREAL" \
    -DLibxc_DIR="$LIBXC" \
    -DENABLE_LCAO=ON \
    -DENABLE_LIBXC=ON \
    -DUSE_OPENMP=ON \
    -DUSE_ELPA=OFF

Environment

• OS: macOS Sonoma 14.2.1
• Compiler: gcc 13.2.0 (homebrew)
• MPI: mpich 4.1.2 (homebrew)
• cmake: 3.28.3 (homebrew)
• LAPACK: OpenBLAS 0.3.26 (homebrew)
• ScaLAPACK: 2.2.0, built with gcc and openblas above
• FFTW3: 3.3.10, built with gcc and mpich above

Additional Context

The error seems to be related to case sensitivity of find_package modules. The configure process goes smoothly if I

• rename cmake/FindBlas.cmake to cmake/FindBlasWrap.cmake
• rename cmake/FindLapack.cmake to cmake/FindLapackWrap.cmake and therein change find_package(Blas REQUIRED) to find_package(BlasWrap REQUIRED)
• modify CMakeLists.txt to use find_package(LapackWrap REQUIRED)

I'm not sure if it is really a bug, or it is actually due to some mistake in my build script or recent change in cmake. Help would be greatly appreciated.

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[WHUweiqingzhou]

@caic99 could you have a look?

[caic99]

Please see #3958

[minyez]

@caic99 Thank you for the reply. So this is an issue related to the case sensitivity of file system. IMHO, the question under #3757 is worth an answer. If abacus is not targeting case-insensitive file systems, it would be great to add a warning at the beginning of the build process or somewhere in the manual (apology if it is already there).

[caic99]

@caic99 Thank you for the reply. So this is an issue related to the case sensitivity of file system. IMHO, the question under #3757 is worth an answer. If abacus is not targeting case-insensitive file systems, it would be great to add a warning at the beginning of the build process or somewhere in the manual (apology if it is already there).

Agreed. Let's discuss under the original issue.