From 14f3b8e6cc92fea319e6d5fc72953e7bae518b38 Mon Sep 17 00:00:00 2001
From: "Bruno Bzeznik Bruno.Bzeznik@imag.fr" <Bruno.Bzeznik@imag.fr>
Date: Wed, 24 Feb 2016 10:34:22 +0100
Subject: gromacs: 4.6.5 -> 4.6.7 + MPI support

---
 .../science/molecular-dynamics/gromacs/default.nix     | 18 +++++++++++++-----
 pkgs/top-level/all-packages.nix                        | 16 ++++++++++++++++
 2 files changed, 29 insertions(+), 5 deletions(-)

(limited to 'pkgs')

diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
index 43ef4337d573..5724db9f3069 100644
--- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -1,22 +1,30 @@
 
 { stdenv, fetchurl, cmake,
   singlePrec ? true,
-  fftw
+  mpiEnabled ? false,
+  fftw,
+  openmpi
 }:
 
 
 stdenv.mkDerivation {
-  name = "gromacs-4.6.5";
+  name = "gromacs-4.6.7";
 
   src = fetchurl {
-    url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.5.tar.gz";
-    sha256 = "02ggrplh8fppqib86y3rfk4qm08yddlrb1yjgzl138b3b4qjy957";
+    url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz";
+    sha256 = "6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9";
   };
 
-  buildInputs = [cmake fftw];
+  buildInputs = [cmake fftw]
+  ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
 
   cmakeFlags = ''
     ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
+    ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE 
+                          -DGMX_CPU_ACCELERATION:STRING=SSE4.1 
+                          -DGMX_OPENMP:BOOL=TRUE
+                          -DGMX_THREAD_MPI:BOOL=FALSE"
+                     else "-DGMX_MPI:BOOL=FALSE" }
   '';
 
   meta = with stdenv.lib; {
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index df56303c7742..cb03da1b65d5 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -15085,12 +15085,28 @@ let
 
   gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
     singlePrec = true;
+    mpiEnabled = false;
     fftw = fftwSinglePrec;
     cmake = cmakeCurses;
   };
 
+  gromacsMpi = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
+    singlePrec = true;
+    mpiEnabled = true;
+    fftw = fftwSinglePrec;
+    cmake = cmakeCurses;
+  });
+
   gromacsDouble = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
     singlePrec = false;
+    mpiEnabled = false;
+    fftw = fftw;
+    cmake = cmakeCurses;
+  });
+
+  gromacsDoubleMpi = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
+    singlePrec = false;
+    mpiEnabled = true;
     fftw = fftw;
     cmake = cmakeCurses;
   });
-- 
cgit 1.4.1