From 19e71dfa871977759b6a3eff7479e4a07e77038b Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 28 Oct 2021 13:50:39 +0200
Subject: [PATCH] gromacs: 2020.4 -> 2021.3, cuda, mpi cleanups, performance
 tunings

gromacs: dont build double cuda version


gromacs: propagate mpi
---
 .../molecular-dynamics/gromacs/default.nix    | 52 +++++++++++--------
 pkgs/top-level/all-packages.nix               | 23 +++++---
 2 files changed, 46 insertions(+), 29 deletions(-)

diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
index bdec2ccc669f..b0feba4de3d1 100644
--- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -1,13 +1,8 @@
-{ lib, stdenv
-, fetchurl
-, cmake
-, hwloc
-, fftw
-, perl
-, singlePrec ? true
-, mpiEnabled ? false
-, mpi
-, cpuAcceleration ? null
+{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack,
+  singlePrec ? true,
+  mpi ? null,
+  cudatoolkit ? null,
+  cpuAcceleration ? null
 }:
 
 let
@@ -24,20 +19,32 @@ let
 
 in stdenv.mkDerivation rec {
   pname = "gromacs";
-  version = "2020.4";
+  version = "2021.3";
 
   src = fetchurl {
     url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";
-    sha256 = "1rplvgna60nqyb8nspaz3bfkwb044kv3zxdaa5whql5m441nj6am";
+    sha256 = "4QmFbsREdo373kHzBZ4xI6vbj+Vsozsag/Me1FdaHMY=";
   };
 
   nativeBuildInputs = [ cmake ];
-  buildInputs = [ fftw perl hwloc ]
-  ++ (lib.optionals mpiEnabled [ mpi ]);
+
+  buildInputs = [
+    fftw
+    perl
+    hwloc
+    blas
+    lapack
+  ] ++ lib.lists.optional (mpi != null) mpi
+    ++ lib.lists.optional (cudatoolkit != null) cudatoolkit
+  ;
+
+  propagatedBuildInputs = lib.lists.optional (mpi != null) mpi;
+  propagatedUserEnvPkgs = lib.lists.optional (mpi != null) mpi;
 
   cmakeFlags = [
     "-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
     "-DGMX_OPENMP:BOOL=TRUE"
+    "-DBUILD_SHARED_LIBS=ON"
   ] ++ (
     if singlePrec then [
       "-DGMX_DOUBLE=OFF"
@@ -46,13 +53,15 @@ in stdenv.mkDerivation rec {
       "-DGMX_DEFAULT_SUFFIX=OFF"
     ]
   ) ++ (
-    if mpiEnabled then [
-      "-DGMX_MPI:BOOL=TRUE"
-      "-DGMX_THREAD_MPI:BOOL=FALSE"
-    ] else [
-      "-DGMX_MPI:BOOL=FALSE"
-    ]
-  );
+    if (mpi != null)
+      then [
+        "-DGMX_MPI:BOOL=TRUE"
+        "-DGMX_THREAD_MPI:BOOL=FALSE"
+      ]
+     else [
+       "-DGMX_MPI:BOOL=FALSE"
+     ]
+  ) ++ lib.lists.optional (cudatoolkit != null) "-DGMX_GPU=CUDA";
 
   meta = with lib; {
     homepage = "http://www.gromacs.org";
@@ -78,5 +87,6 @@ in stdenv.mkDerivation rec {
       See: http://www.gromacs.org/About_Gromacs for details.
     '';
     platforms = platforms.unix;
+    maintainers = with maintainers; [ sheepforce markuskowa ];
   };
 }
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 52c23d8e4c44..9b889bf2b385 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -31197,30 +31197,37 @@ with pkgs;
 
   gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
     singlePrec = true;
-    mpiEnabled = false;
+    mpi = null;
     fftw = fftwSinglePrec;
-    cmake = cmakeCurses;
+    cudatoolkit = null;
   };
 
   gromacsMpi = lowPrio (gromacs.override {
     singlePrec = true;
-    mpiEnabled = true;
+    mpi = mpi;
     fftw = fftwSinglePrec;
-    cmake = cmakeCurses;
+    cudatoolkit = null;
   });
 
   gromacsDouble = lowPrio (gromacs.override {
     singlePrec = false;
-    mpiEnabled = false;
+    mpi = null;
     fftw = fftw;
-    cmake = cmakeCurses;
+    cudatoolkit = null;
   });
 
   gromacsDoubleMpi = lowPrio (gromacs.override {
     singlePrec = false;
-    mpiEnabled = true;
+    mpi = mpi;
     fftw = fftw;
-    cmake = cmakeCurses;
+    cudatoolkit = null;
+  });
+
+  gromacsCudaMpi = lowPrio (gromacs.override {
+    singlePrec = true;
+    mpi = mpi;
+    fftw = fftwSinglePrec;
+    cudatoolkit = cudatoolkit;
   });
 
   zegrapher = libsForQt5.callPackage ../applications/science/math/zegrapher { };