59 lines
1.9 KiB
Ruby
59 lines
1.9 KiB
Ruby
class Gromacs < Formula
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desc "Versatile package for molecular dynamics calculations"
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homepage "http://www.gromacs.org/"
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url "https://ftp.gromacs.org/pub/gromacs/gromacs-2020.3.tar.gz"
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sha256 "903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9"
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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 "88bd44a6a167f4f2acc57dc9cb9eff739131cd1249da2e390ebbb51e0b28e18d" => :catalina
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sha256 "d2b0f9fc2b1a360ee1e9786a54ac1815f450479173c497a3993719d4878ca7e8" => :mojave
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sha256 "b9243cffdace751366a94db0fbee1c19db7c7aa2637268d95dbae8915bd167ff" => :high_sierra
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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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args = std_cmake_args + %W[
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-DCMAKE_C_COMPILER=gcc-#{Formula["gcc"].installed_version.major}
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-DCMAKE_CXX_COMPILER=g++-#{Formula["gcc"].installed_version.major}
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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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