gromacs 4.6.3

Closes #21989.

Signed-off-by: Adam Vandenberg <flangy@gmail.com>

1 files changed, 32 insertions, 13 deletions

diff --git a/Library/Formula/gromacs.rb b/Library/Formula/gromacs.rb
index 80aca3099..442d8ef18 100644
--- a/Library/Formula/gromacs.rb
+++ b/Library/Formula/gromacs.rb
@@ -2,25 +2,44 @@ require 'formula'
 
 class Gromacs < Formula
   homepage 'http://www.gromacs.org/'
-  url 'ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz'
-  sha1 'ce4b4f9a0453dd2ffea72f28ea0bc7bb7a72f479'
+  url 'ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.3.tar.gz'
+  mirror 'https://fossies.org/linux/privat/gromacs-4.6.3.tar.gz'
+  sha1 'bf01a19d0afdadc10b960faebbca1a68a10a4313'
 
   option 'enable-mpi', "Enables MPI support"
   option 'enable-double',"Enables double precision"
-  option 'without-x', "Disable the X11 visualizer"
+  option 'with-x', "Enable the X11 visualizer"
 
-  depends_on :x11 unless build.include? 'without-x'
+  depends_on 'cmake' => :build
   depends_on 'fftw'
+  depends_on 'gsl' => :recommended
+  depends_on :mpi if build.include? 'enable-mpi'
+  depends_on :x11 if build.include? 'with-x'
 
   def install
-    args = ["--prefix=#{prefix}"]
-    args << "--enable-mpi" if build.include? 'enable-mpi'
-    args << "--enable-double" if build.include? 'enable-double'
-    args << "--without-x" if build.include? 'without-x'
-
-    system "./configure", *args
-    system "make"
-    ENV.j1
-    system "make install"
+    args = std_cmake_args
+    args << "-DGMX_GSL=ON" unless build.include? 'without-gsl'
+    args << "-DGMX_MPI=ON" if build.include? 'enable-mpi'
+    args << "-DGMX_DOUBLE=ON" if build.include? 'enable-double'
+    args << "-DGMX_X11=ON" if build.include? 'with-x'
+    args << "-DGMX_CPU_ACCELERATION=None" if MacOS.version <= :snow_leopard
+
+    inreplace 'scripts/CMakeLists.txt', 'BIN_INSTALL_DIR', 'DATA_INSTALL_DIR'
+
+    cd "src" do
+      system "cmake", "..", *args
+      system "make"
+      ENV.j1
+      system "make install"
+    end
+
+    bash_completion.install 'scripts/completion.bash' => 'gromacs-completion.bash'
+    zsh_completion.install 'scripts/completion.zsh' => '_gromacs'
+  end
+
+  def caveats;  <<-EOS.undent
+    GMXRC and other scripts installed to:
+      #{HOMEBREW_PREFIX}/share/gromacs
+    EOS
   end
 end