55 lines
1.8 KiB
Ruby
55 lines
1.8 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-2020.2.tar.gz"
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sha256 "7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3"
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revision 1
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bottle do
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sha256 "58dd207377d3cdaad5a162134e113be0bd2efa225c202089d7ef1863cef8f93b" => :catalina
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sha256 "d3f15cda513906fd9a57832d15e8fecd0627b31e984b7f15981cb57d8f3e40b2" => :mojave
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sha256 "3617784ee60e87999f305b2530cd5e83ad89db13049e947c597fa1927ab3eae9" => :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"].version_suffix}
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-DCMAKE_CXX_COMPILER=g++-#{Formula["gcc"].version_suffix}
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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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