homebrew-core/Formula/gromacs.rb

59 lines
1.9 KiB
Ruby

class Gromacs < Formula
desc "Versatile package for molecular dynamics calculations"
homepage "http://www.gromacs.org/"
url "https://ftp.gromacs.org/pub/gromacs/gromacs-2020.3.tar.gz"
sha256 "903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9"
livecheck do
url "https://ftp.gromacs.org/pub/gromacs/"
regex(/href=.*?gromacs[._-]v?(\d+(?:\.\d+)*)\.t/i)
end
bottle do
sha256 "88bd44a6a167f4f2acc57dc9cb9eff739131cd1249da2e390ebbb51e0b28e18d" => :catalina
sha256 "d2b0f9fc2b1a360ee1e9786a54ac1815f450479173c497a3993719d4878ca7e8" => :mojave
sha256 "b9243cffdace751366a94db0fbee1c19db7c7aa2637268d95dbae8915bd167ff" => :high_sierra
end
depends_on "cmake" => :build
depends_on "fftw"
depends_on "gcc" # for OpenMP
depends_on "openblas"
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
inreplace "src/gromacs/gromacs-toolchain.cmake.cmakein", "@CMAKE_LINKER@",
"/usr/bin/ld"
args = std_cmake_args + %W[
-DCMAKE_C_COMPILER=gcc-#{Formula["gcc"].installed_version.major}
-DCMAKE_CXX_COMPILER=g++-#{Formula["gcc"].installed_version.major}
]
mkdir "build" do
system "cmake", "..", *args
system "make", "install"
end
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