openblas: use cmake and depend on libomp

Formula/c/cp2k.rb

@@ -4,6 +4,7 @@ class Cp2k < Formula
   url "https://github.com/cp2k/cp2k/releases/download/v2025.1/cp2k-2025.1.tar.bz2"
   sha256 "65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d"
   license "GPL-2.0-or-later"
+  revision 1
 
   livecheck do
     url :stable
@@ -33,8 +34,8 @@ class Cp2k < Formula
   depends_on "openblas"
   depends_on "scalapack"
 
-  fails_with :clang do
-    cause "needs OpenMP support for C/C++ and Fortran"
+  on_macos do
+    depends_on "libomp"
   end
 
   resource "libint" do
@@ -59,12 +60,12 @@ def install
       ENV.prepend_path "PKG_CONFIG_PATH", libexec/"lib/pkgconfig"
     end
 
-    # TODO: Add workaround to link to LLVM OpenMP (libomp) with gfortran after migrating OpenBLAS
+    # Workaround to link to LLVM OpenMP (libomp) with gfortran
     omp_args = []
-    # if OS.mac?
-    #   omp_args << "-DOpenMP_Fortran_LIB_NAMES=omp"
-    #   omp_args << "-DOpenMP_omp_LIBRARY=#{Formula["libomp"].opt_lib}/libomp.dylib"
-    # end
+    if OS.mac?
+      omp_args << "-DOpenMP_Fortran_LIB_NAMES=omp"
+      omp_args << "-DOpenMP_omp_LIBRARY=#{Formula["libomp"].opt_lib}/libomp.dylib"
+    end
 
     # TODO: Remove dbcsr build along with corresponding CMAKE_PREFIX_PATH
     # and add -DCP2K_BUILD_DBCSR=ON once `cp2k` build supports this option.
@@ -86,9 +87,7 @@ def install
     # Avoid trying to access /proc/self/statm on macOS
     ENV.append "FFLAGS", "-D__NO_STATM_ACCESS" if OS.mac?
 
-    # Set -lstdc++ to allow gfortran to link libint
     cp2k_cmake_args = %W[
-      -DCMAKE_SHARED_LINKER_FLAGS=-lstdc++
       -DCMAKE_INSTALL_RPATH=#{rpath};#{rpath(target: libexec/"lib")}
       -DCP2K_BLAS_VENDOR=OpenBLAS
       -DCP2K_USE_LIBINT2=ON

Formula/d/dynare.rb

@@ -4,7 +4,7 @@ class Dynare < Formula
   url "https://www.dynare.org/release/source/dynare-6.4.tar.xz"
   sha256 "9865e2e7f6b3705155538d5fb1fb0b01bc9decf07250b3b054d3555d651c3843"
   license "GPL-3.0-or-later"
-  revision 1
+  revision 2
   head "https://git.dynare.org/Dynare/dynare.git", branch: "master"
 
   livecheck do
@@ -39,11 +39,22 @@ class Dynare < Formula
   depends_on "openblas"
   depends_on "suite-sparse"
 
+  on_macos do
+    depends_on "llvm" => :build if DevelopmentTools.clang_build_version <= 1600
+    depends_on "libomp"
+
+    # Work around LLVM issue with structured bindings[^1] by partly reverting
+    # commit[^2]. Upstream isn't interested in supporting Clang build[^3].
+    #
+    # [^1]: https://github.com/llvm/llvm-project/issues/33025
+    # [^2]: https://git.dynare.org/Dynare/dynare/-/commit/6ff7d4c56c26a2b7546de633dbcfe2f163bf846d
+    # [^3]: https://git.dynare.org/Dynare/dynare/-/issues/1977
+    patch :DATA
+  end
+
   fails_with :clang do
-    cause <<~EOS
-      GCC is the only compiler supported by upstream
-      https://git.dynare.org/Dynare/dynare/-/blob/master/README.md#general-instructions
-    EOS
+    build 1600
+    cause "needs C++20 std::jthreads"
   end
 
   resource "slicot" do
@@ -68,8 +79,14 @@ def install
 
     # Help meson find `boost`, `suite-sparse` and `slicot`
     ENV["BOOST_ROOT"] = Formula["boost"].opt_prefix
-    ENV.append_path "LIBRARY_PATH", Formula["suite-sparse"].opt_lib
     ENV.append_path "LIBRARY_PATH", buildpath/"slicot/lib"
+    # NOTE: LIBRARY_PATH doesn't seem to work in Clang when `static` arg is used.
+    # May be related to https://github.com/mesonbuild/meson/issues/10172
+    inreplace "meson.build", "'umfpack', dirs : octlibdir / '../..',",
+                             "'umfpack', dirs : '#{Formula["suite-sparse"].opt_lib}',"
+
+    # Enable jthreads in Xcode 16.3-16.4: https://github.com/llvm/llvm-project/issues/104154
+    ENV.append_to_cflags "-fexperimental-library" if OS.mac? && MacOS.version == :sequoia
 
     system "meson", "setup", "build", "-Dbuild_for=octave", *std_meson_args
     system "meson", "compile", "-C", "build", "--verbose"
@@ -112,3 +129,35 @@ def caveats
            "--no-history", "--path", "#{lib}/dynare/matlab", "dyn_test.m"
   end
 end
+
+__END__
+diff --git a/mex/sources/local_state_space_iterations/local_state_space_iteration_2.cc b/mex/sources/local_state_space_iterations/local_state_space_iteration_2.cc
+index 5d0b0800b..97708e607 100644
+--- a/mex/sources/local_state_space_iterations/local_state_space_iteration_2.cc
++++ b/mex/sources/local_state_space_iterations/local_state_space_iteration_2.cc
+@@ -69,8 +69,10 @@ ss2Iteration_pruning(double* y2, double* y1, const double* yhat2, const double*
+   const double one = 1.0;
+   const blas_int ONE = 1;
+ #endif
+-  auto [ii1, ii2, ii3] = set_vector_of_indices(n, m); // vector indices for ghxx
+-  auto [jj1, jj2, jj3] = set_vector_of_indices(q, m); // vector indices for ghuu
++  std::vector<int> ii1, ii2, ii3;// vector indices for ghxx
++  std::tie(ii1, ii2, ii3) = set_vector_of_indices(n, m);
++  std::vector<int> jj1, jj2, jj3;// vector indices for ghuu
++  std::tie(jj1, jj2, jj3) = set_vector_of_indices(q, m);
+ #pragma omp parallel for num_threads(number_of_threads)
+   for (int particle = 0; particle < s; particle++)
+     {
+@@ -148,8 +150,10 @@ ss2Iteration(double* y, const double* yhat, const double* epsilon, const double*
+   const double one = 1.0;
+   const blas_int ONE = 1;
+ #endif
+-  auto [ii1, ii2, ii3] = set_vector_of_indices(n, m); // vector indices for ghxx
+-  auto [jj1, jj2, jj3] = set_vector_of_indices(q, m); // vector indices for ghuu
++  std::vector<int> ii1, ii2, ii3;// vector indices for ghxx
++  std::tie(ii1, ii2, ii3) = set_vector_of_indices(n, m);
++  std::vector<int> jj1, jj2, jj3;// vector indices for ghuu
++  std::tie(jj1, jj2, jj3) = set_vector_of_indices(q, m);
+ #pragma omp parallel for num_threads(number_of_threads)
+   for (int particle = 0; particle < s; particle++)
+     {

Formula/f/fftw.rb

@@ -4,7 +4,7 @@ class Fftw < Formula
   url "https://fftw.org/fftw-3.3.10.tar.gz"
   sha256 "56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467"
   license all_of: ["GPL-2.0-or-later", "BSD-2-Clause"]
-  revision 2
+  revision 3
 
   livecheck do
     url :homepage
@@ -28,11 +28,9 @@ class Fftw < Formula
   depends_on "open-mpi"
 
   on_macos do
-    depends_on "gcc"
+    depends_on "libomp"
   end
 
-  fails_with :clang
-
   # Fix the cmake config file when configured with autotools, upstream pr ref, https://github.com/FFTW/fftw3/pull/338
   patch do
     url "https://github.com/FFTW/fftw3/commit/394fa85ab5f8914b82b3404844444c53f5c7f095.patch?full_index=1"
@@ -42,6 +40,11 @@ class Fftw < Formula
   def install
     ENV.runtime_cpu_detection
 
+    if OS.mac?
+      ENV["OPENMP_CFLAGS"] = "-Xpreprocessor -fopenmp"
+      ENV.append "LIBS", "-lomp"
+    end
+
     args = [
       "--enable-shared",
       "--disable-debug",

Formula/g/gromacs.rb

@@ -4,7 +4,7 @@ class Gromacs < Formula
   url "https://ftp.gromacs.org/pub/gromacs/gromacs-2025.3.tar.gz"
   sha256 "8bdfca0268f3f10a7ca3c06e59b62f73ea02420c67211c0ff3912f32d7833c65"
   license "LGPL-2.1-or-later"
-  revision 1
+  revision 2
 
   livecheck do
     url "https://ftp.gromacs.org/pub/gromacs/"
@@ -23,31 +23,25 @@ class Gromacs < Formula
   depends_on "cmake" => :build
   depends_on "pkgconf" => :build
   depends_on "fftw"
-  depends_on "gcc" # for OpenMP
   depends_on "lmfit"
+  depends_on "muparser"
   depends_on "openblas"
 
   uses_from_macos "zlib"
 
   on_macos do
-    conflicts_with "muparser", because: "gromacs ships its own copy of muparser"
+    depends_on "libomp"
   end
 
-  on_linux do
-    depends_on "muparser"
-  end
-
-  fails_with :clang
-
   def install
     # Non-executable GMXRC files should be installed in DATADIR
     inreplace "scripts/CMakeLists.txt", "CMAKE_INSTALL_BINDIR",
                                         "CMAKE_INSTALL_DATADIR"
 
     # Avoid superenv shim reference
-    gcc = Formula["gcc"]
-    cc = gcc.opt_bin/"gcc-#{gcc.any_installed_version.major}"
-    cxx = gcc.opt_bin/"g++-#{gcc.any_installed_version.major}"
+    cc = DevelopmentTools.locate(ENV.cc)
+    cxx = DevelopmentTools.locate(ENV.cxx)
+
     inreplace "src/gromacs/gromacs-hints.in.cmake" do |s|
       s.gsub! "@CMAKE_LINKER@", "/usr/bin/ld"
       s.gsub! "@CMAKE_C_COMPILER@", cc
@@ -75,15 +69,9 @@ def install
       -DGMX_INSTALL_LEGACY_API=ON
       -DGMX_EXTERNAL_ZLIB=ON
       -DGMX_USE_LMFIT=EXTERNAL
+      -DGMX_USE_MUPARSER=EXTERNAL
       -DGMX_SIMD=#{gmx_simd}
     ]
-    args << if OS.mac?
-      # Use bundled `muparser` as brew formula is linked to libc++ on macOS but we need libstdc++.
-      # TODO: Try switching `gromacs` and its dependency tree to use Apple Clang + `libomp`
-      "-DFETCHCONTENT_SOURCE_DIR_MUPARSER=#{buildpath}/src/external/muparser"
-    else
-      "-DGMX_USE_MUPARSER=EXTERNAL"
-    end
 
     system "cmake", "-S", ".", "-B", "build", *std_cmake_args, *args
     system "cmake", "--build", "build"

Formula/m/muparser.rb

@@ -22,7 +22,6 @@ class Muparser < Formula
 
   on_macos do
     depends_on "libomp"
-    conflicts_with "gromacs", because: "gromacs ships its own copy of muparser"
   end
 
   def install

Formula/n/nwchem.rb

@@ -5,7 +5,7 @@ class Nwchem < Formula
   version "7.2.3"
   sha256 "7788e6af9be8681e6384b8df4df5ac57d010b2c7aa50842d735c562d92f94c25"
   license "ECL-2.0"
-  revision 1
+  revision 2
 
   livecheck do
     url :stable
@@ -37,6 +37,10 @@ class Nwchem < Formula
 
   uses_from_macos "libxcrypt"
 
+  on_macos do
+    depends_on "libomp"
+  end
+
   # fix download url in build_dftd3a.sh, upstream pr ref, https://github.com/nwchemgit/nwchem/pull/1054
   patch do
     url "https://github.com/nwchemgit/nwchem/commit/65ce7726d9fa418f7c01665bebfc1e2181f15adf.patch?full_index=1"
@@ -47,6 +51,9 @@ def install
     pkgshare.install "QA"
 
     cd "src" do
+      # Workaround to link to LLVM OpenMP (libomp) with gfortran
+      inreplace "config/makefile.h", /(\bLDOPTIONS *\+= *)-fopenmp$/, "\\1-lomp" if OS.mac?
+
       (prefix/"etc").mkdir
       (prefix/"etc/nwchemrc").write <<~EOS
         nwchem_basis_library #{pkgshare}/libraries/

Formula/o/openblas.rb

@@ -1,14 +1,15 @@
 class Openblas < Formula
   desc "Optimized BLAS library"
   homepage "https://www.openblas.net/"
-  url "https://github.com/OpenMathLib/OpenBLAS/archive/refs/tags/v0.3.30.tar.gz"
+  url "https://github.com/OpenMathLib/OpenBLAS/releases/download/v0.3.30/OpenBLAS-0.3.30.tar.gz"
   sha256 "27342cff518646afb4c2b976d809102e368957974c250a25ccc965e53063c95d"
   # The main license is BSD-3-Clause. Additionally,
   # 1. OpenBLAS is based on GotoBLAS2 so some code is under original BSD-2-Clause-Views
   # 2. lapack-netlib/ is a bundled LAPACK so it is BSD-3-Clause-Open-MPI
   # 3. interface/{gemmt.c,sbgemmt.c} is BSD-2-Clause
   # 4. relapack/ is MIT but license is omitted as it is not enabled
   license all_of: ["BSD-3-Clause", "BSD-2-Clause-Views", "BSD-3-Clause-Open-MPI", "BSD-2-Clause"]
+  revision 1
   head "https://github.com/OpenMathLib/OpenBLAS.git", branch: "develop"
 
   livecheck do
@@ -30,22 +31,18 @@ class Openblas < Formula
 
   keg_only :shadowed_by_macos, "macOS provides BLAS in Accelerate.framework"
 
+  depends_on "cmake" => :build
   depends_on "pkgconf" => :test
   depends_on "gcc" # for gfortran
-  fails_with :clang
+
+  on_macos do
+    depends_on "libomp"
+  end
 
   def install
     ENV.runtime_cpu_detection
-    ENV.deparallelize # build is parallel by default, but setting -j confuses it
-
-    # The build log has many warnings of macOS build version mismatches.
-    ENV["MACOSX_DEPLOYMENT_TARGET"] = MacOS.version.to_s if OS.mac?
-    ENV["DYNAMIC_ARCH"] = "1"
-    ENV["USE_OPENMP"] = "1"
-    # Force a large NUM_THREADS to support larger Macs than the VMs that build the bottles
-    ENV["NUM_THREADS"] = "56"
-    # See available targets in TargetList.txt
-    ENV["TARGET"] = case Hardware.oldest_cpu
+
+    target = case Hardware.oldest_cpu
     when :arm_vortex_tempest
       "VORTEX"
     when :westmere
@@ -54,17 +51,30 @@ def install
       Hardware.oldest_cpu.upcase.to_s
     end
 
-    # Apple Silicon does not support SVE
-    # https://github.com/OpenMathLib/OpenBLAS/issues/4212
-    ENV["NO_SVE"] = "1" if Hardware::CPU.arm?
+    args = %W[
+      -DUSE_OPENMP=ON
+      -DBUILD_SHARED_LIBS=ON
+      -DBUILD_STATIC_LIBS=ON
+      -DNUM_THREADS=64
+      -DTARGET=#{target}
+    ]
+
+    args << "-DDYNAMIC_ARCH=ON" if !OS.mac? || Hardware::CPU.intel?
+
+    if OS.mac?
+      args << "-DOpenMP_Fortran_LIB_NAMES=omp"
+      args << "-DOpenMP_omp_LIBRARY=#{Formula["libomp"].opt_lib}/libomp.dylib"
+    end
 
-    # Must call in two steps
-    system "make", "CC=#{ENV.cc}", "FC=gfortran", "libs", "netlib", "shared"
-    system "make", "PREFIX=#{prefix}", "install"
+    system "cmake", "-S", ".", "-B", "build", *args, *std_cmake_args
+    system "cmake", "--build", "build"
+    system "cmake", "--install", "build"
 
     lib.install_symlink shared_library("libopenblas") => shared_library("libblas")
     lib.install_symlink shared_library("libopenblas") => shared_library("liblapack")
     pkgshare.install "cpp_thread_test"
+
+    inreplace lib/"pkgconfig/openblas.pc", prefix, opt_prefix
   end
 
   test do
@@ -89,12 +99,14 @@ def install
         return 0;
       }
     C
-    system ENV.cc, "test.c", "-I#{include}", "-L#{lib}", "-lopenblas", "-o", "test"
-    system "./test"
 
-    cp_r pkgshare/"cpp_thread_test/.", testpath
     ENV.prepend_path "PKG_CONFIG_PATH", lib/"pkgconfig" if OS.mac?
     flags = shell_output("pkgconf --cflags --libs openblas").chomp.split
+    system ENV.cc, "test.c", "-o", "test", *flags
+    system "./test"
+
+    flags += %W[-I#{Formula["libomp"].opt_include} -L#{Formula["libomp"].opt_lib} -lomp] if OS.mac?
+    cp_r pkgshare/"cpp_thread_test/.", testpath
     %w[dgemm_thread_safety dgemv_thread_safety].each do |test|
       inreplace "#{test}.cpp", '"../cblas.h"', '"cblas.h"'
       system ENV.cxx, *ENV.cxxflags.to_s.split, "-std=c++11", "#{test}.cpp", "-o", test, *flags

Formula/p/pytorch.rb

@@ -6,7 +6,7 @@ class Pytorch < Formula
   url "https://github.com/pytorch/pytorch/releases/download/v2.8.0/pytorch-v2.8.0.tar.gz"
   sha256 "c70a2c9488f6f6e8af5982a10d1cc2c37b7df5e6506d839daa5d5e250953d7b5"
   license "BSD-3-Clause"
-  revision 3
+  revision 4
 
   livecheck do
     url :stable