gromacs.rb

class Gromacs < Formula
  desc "Versatile package for molecular dynamics calculations"
  homepage "https://www.gromacs.org/"
  url "https://ftp.gromacs.org/pub/gromacs/gromacs-2024.1.tar.gz"
  sha256 "937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7"
  license "LGPL-2.1-or-later"

  livecheck do
    url "https://ftp.gromacs.org/pub/gromacs/"
    regex(/href=.*?gromacs[._-]v?(\d+(?:\.\d+)*)\.t/i)
  end

  bottle do
    sha256 arm64_sonoma:   "15a2b50d7f51a6ba3d9ffe9fe5a3e461e4f1b5180333917c91837899b3f78b43"
    sha256 arm64_ventura:  "028cc96dab2cd643a0a026c0f4220e61951ef73930fa04602f227ae8eeba0563"
    sha256 arm64_monterey: "a3d5f3b5a002a1b1af4f5bbe89243c12ee62d2a81d8eb6fb997eaa6e717f0644"
    sha256 sonoma:         "bce1f692285674cbd52c0561e752eea2ddbcc54f302569ad914fd8f3b388c884"
    sha256 ventura:        "9149b55e12bc13ec30515abef9e04f17d78df1d6c0c2b16a11b4c77bd6cf9702"
    sha256 monterey:       "46d72eed54b781426a83898f8c11b0ff0d959bcded8661fd7c9d51a7f2cd1a6d"
    sha256 x86_64_linux:   "43ee015d261736087b1155907f9d0a5794ede7492c0e8d7bb3c18fd0353b0d04"
  end

  depends_on "cmake" => :build
  depends_on "fftw"
  depends_on "gcc" # for OpenMP
  depends_on "openblas"

  fails_with :clang
  fails_with gcc: "5"
  fails_with gcc: "6"

  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}"
    inreplace "src/gromacs/gromacs-hints.in.cmake" do |s|
      s.gsub! "@CMAKE_LINKER@", "/usr/bin/ld"
      s.gsub! "@CMAKE_C_COMPILER@", cc
      s.gsub! "@CMAKE_CXX_COMPILER@", cxx
    end

    inreplace "src/buildinfo.h.cmakein" do |s|
      s.gsub! "@BUILD_C_COMPILER@", cc
      s.gsub! "@BUILD_CXX_COMPILER@", cxx
    end

    inreplace "src/gromacs/gromacs-config.cmake.cmakein", "@GROMACS_CXX_COMPILER@", cxx

    args = %W[
      -DGROMACS_CXX_COMPILER=#{cxx}
      -DGMX_VERSION_STRING_OF_FORK=#{tap.user}
      -DGMX_INSTALL_LEGACY_API=ON
    ]

    # Force SSE2/SSE4.1 for compatibility when building Intel bottles
    if Hardware::CPU.intel?
      gmx_simd = if OS.mac? && MacOS.version.requires_sse4?
        "SSE4.1"
      else
        "SSE2"
      end
      args << "-DGMX_SIMD=#{gmx_simd}"
    end

    system "cmake", "-S", ".", "-B", "build", *std_cmake_args, *args
    system "cmake", "--build", "build"
    system "cmake", "--install", "build"

    bash_completion.install "build/scripts/GMXRC" => "gromacs-completion.bash"
    bash_completion.install bin/"gmx-completion-gmx.bash" => "gmx-completion-gmx.bash"
    bash_completion.install bin/"gmx-completion.bash" => "gmx-completion.bash"
    zsh_completion.install "build/scripts/GMXRC.zsh" => "_gromacs"
  end

  def caveats
    <<~EOS
      GMXRC and other scripts installed to:
        #{HOMEBREW_PREFIX}/share/gromacs
    EOS
  end

  test do
    system "#{bin}/gmx", "help"
  end
end