61 lines
2.0 KiB
Ruby
61 lines
2.0 KiB
Ruby
class Gromacs < Formula
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desc "Versatile package for molecular dynamics calculations"
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homepage "https://www.gromacs.org/"
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url "https://ftp.gromacs.org/pub/gromacs/gromacs-2021.tar.gz"
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sha256 "efa78ab8409b0f5bf0fbca174fb8fbcf012815326b5c71a9d7c385cde9a8f87b"
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livecheck do
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url "https://ftp.gromacs.org/pub/gromacs/"
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regex(/href=.*?gromacs[._-]v?(\d+(?:\.\d+)*)\.t/i)
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end
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bottle do
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sha256 arm64_big_sur: "217825d39e125e97af17405a9617386bea4db7efdb6a7698cb86b0972212f9f9"
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sha256 big_sur: "6e77d33e5f9daa524601bdb6c298758290b42be4fb481f102161a33acad07df8"
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sha256 catalina: "231561edcfb1afb096727fdac62a2ccb72e1d54e1adf015e77cd4aa93ad16bd5"
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sha256 mojave: "e34650e543535f254bbe425a5d44f0d7f903b987d1011f8624c976767d91872f"
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end
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depends_on "cmake" => :build
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depends_on "fftw"
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depends_on "gcc" # for OpenMP
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depends_on "openblas"
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def install
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# Non-executable GMXRC files should be installed in DATADIR
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inreplace "scripts/CMakeLists.txt", "CMAKE_INSTALL_BINDIR",
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"CMAKE_INSTALL_DATADIR"
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# Avoid superenv shim reference
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inreplace "src/gromacs/gromacs-toolchain.cmake.cmakein", "@CMAKE_LINKER@",
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"/usr/bin/ld"
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gcc_major_ver = Formula["gcc"].any_installed_version.major
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args = std_cmake_args + %W[
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-DCMAKE_C_COMPILER=gcc-#{gcc_major_ver}
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-DCMAKE_CXX_COMPILER=g++-#{gcc_major_ver}
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]
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mkdir "build" do
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system "cmake", "..", *args
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system "make", "install"
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end
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bash_completion.install "build/scripts/GMXRC" => "gromacs-completion.bash"
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bash_completion.install "#{bin}/gmx-completion-gmx.bash" => "gmx-completion-gmx.bash"
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bash_completion.install "#{bin}/gmx-completion.bash" => "gmx-completion.bash"
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zsh_completion.install "build/scripts/GMXRC.zsh" => "_gromacs"
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end
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def caveats
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<<~EOS
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GMXRC and other scripts installed to:
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#{HOMEBREW_PREFIX}/share/gromacs
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EOS
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end
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test do
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system "#{bin}/gmx", "help"
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end
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end
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