87 lines
3.0 KiB
Ruby
87 lines
3.0 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-2021.2.tar.gz"
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sha256 "d940d865ea91e78318043e71f229ce80d32b0dc578d64ee5aa2b1a4be801aadb"
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license "LGPL-2.1-or-later"
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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: "4999db93029325282056050232bc89c6f0261df9bff405d676631c326da75a6d"
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sha256 big_sur: "48af6ab3affcfc57a701744ea904c8f942f2ab34554ba6aeeee6ab87c1197a90"
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sha256 catalina: "517993a760552b80638aa56b057a5128cf6536d6ee25a469ea4dd7613c701d62"
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sha256 mojave: "a4ad5635279fe7f15a7c9809f4d9ddd1bb2cf9e8836329f1baa8021bbe0e8065"
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sha256 x86_64_linux: "14c8566284734106bfe5b219aaad16188673abd06695dce99328a4a2aa778a38"
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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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fails_with :clang
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fails_with gcc: "5"
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fails_with gcc: "6"
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# https://gitlab.com/gromacs/gromacs/-/merge_requests/1494
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# Fix build with CMake 3.20+. Remove at next release
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patch do
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url "https://gitlab.com/gromacs/gromacs/-/commit/e4e1263776844d660c471e3d1203acf54cdc855f.diff"
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sha256 "984cfd741bdabf83b54f19e8399b5b75ee20994804bd18299c36a918fbdae8b0"
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end
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# Fix build with CMake 3.20+. Remove at next release
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patch do
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url "https://gitlab.com/gromacs/gromacs/-/commit/5771842a06f483ad52781f4f2cdf5311ddb5cfa1.diff"
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sha256 "2c30d00404b76421c13866cc42afa5e63276f7926c862838751b158df8727b1b"
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end
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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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gcc = Formula["gcc"]
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cc = gcc.opt_bin/"gcc-#{gcc.any_installed_version.major}"
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cxx = gcc.opt_bin/"g++-#{gcc.any_installed_version.major}"
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inreplace "src/gromacs/gromacs-toolchain.cmake.cmakein" do |s|
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s.gsub! "@CMAKE_LINKER@", "/usr/bin/ld"
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s.gsub! "@CMAKE_C_COMPILER@", cc
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s.gsub! "@CMAKE_CXX_COMPILER@", cxx
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end
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inreplace "src/buildinfo.h.cmakein" do |s|
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s.gsub! "@BUILD_C_COMPILER@", cc
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s.gsub! "@BUILD_CXX_COMPILER@", cxx
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end
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inreplace "src/gromacs/gromacs-config.cmake.cmakein", "@GROMACS_CXX_COMPILER@", cxx
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mkdir "build" do
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system "cmake", "..", *std_cmake_args, "-DGROMACS_CXX_COMPILER=#{cxx}"
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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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