From ee409e5d56f0f06d98228323c2c25be1dcc813d4 Mon Sep 17 00:00:00 2001
From: FX Coudert <fxcoudert@gmail.com>
Date: Sat, 19 Aug 2017 23:55:15 +0200
Subject: [PATCH] gromacs: migrate from homebrew/science

Closes #17003.

Signed-off-by: FX Coudert <fxcoudert@gmail.com>
---
 Formula/gromacs.rb  | 44 ++++++++++++++++++++++++++++++++++++++++++++
 tap_migrations.json |  1 -
 2 files changed, 44 insertions(+), 1 deletion(-)
 create mode 100644 Formula/gromacs.rb

diff --git a/Formula/gromacs.rb b/Formula/gromacs.rb
new file mode 100644
index 0000000000..e915dcc0e6
--- /dev/null
+++ b/Formula/gromacs.rb
@@ -0,0 +1,44 @@
+class Gromacs < Formula
+  desc "Versatile package for molecular dynamics calculations"
+  homepage "http://www.gromacs.org/"
+  url "https://ftp.gromacs.org/pub/gromacs/gromacs-2016.3.tar.gz"
+  sha256 "7bf00e74a9d38b7cef9356141d20e4ba9387289cbbfd4d11be479ef932d77d27"
+
+  option "with-double", "Enables double precision"
+
+  depends_on "cmake" => :build
+  depends_on "fftw"
+  depends_on "gsl"
+  depends_on :mpi => :optional
+  depends_on :x11 => :optional
+
+  def install
+    args = std_cmake_args + %w[-DGMX_GSL=ON]
+    args << "-DGMX_DOUBLE=ON" if build.include? "enable-double"
+    args << "-DGMX_MPI=ON" if build.with? "mpi"
+    args << "-DGMX_X11=ON" if build.with? "x11"
+
+    inreplace "scripts/CMakeLists.txt", "BIN_INSTALL_DIR", "DATA_INSTALL_DIR"
+
+    mkdir "build" do
+      system "cmake", "..", *args
+      system "make"
+      ENV.deparallelize { 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.undent
+    GMXRC and other scripts installed to:
+      #{HOMEBREW_PREFIX}/share/gromacs
+    EOS
+  end
+
+  test do
+    system "#{bin}/gmx", "help"
+  end
+end
diff --git a/tap_migrations.json b/tap_migrations.json
index 9c4c0c3aad..7035d4eb2b 100644
--- a/tap_migrations.json
+++ b/tap_migrations.json
@@ -21,7 +21,6 @@
   "ggobi": "homebrew/science",
   "gimp": "caskroom/cask",
   "grads": "caskroom/cask",
-  "gromacs": "homebrew/science",
   "gtkwave": "caskroom/cask",
   "hdf@4": "homebrew/science",
   "helios": "spotify/public",