3 files changed, 13 insertions, 6 deletions
diff --git a/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix b/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix
index a13a071584fd..75ab576212d7 100644
--- a/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix
@@ -35,6 +35,7 @@ stdenv.mkDerivation {
   meta = with lib; {
     homepage = "https://www.ccp5.ac.uk/DL_POLY_C";
     description = "DL_POLY Classic is a general purpose molecular dynamics simulation package";
+    mainProgram = "DLPOLY.X";
     license = licenses.bsdOriginal;
     platforms = platforms.unix;
     maintainers = [ maintainers.costrouc ];
diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
index 1daeeb81410a..6ab9ec5d9cc3 100644
--- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -7,6 +7,7 @@
 , perl
 , blas
 , lapack
+, llvmPackages
 , mpi
 , cudaPackages
 , plumed
@@ -18,6 +19,10 @@
 , cpuAcceleration ? null
 }:
 
+
+# CUDA is only implemented for single precission
+assert enableCuda -> singlePrec;
+
 let
   inherit (cudaPackages.cudaFlags) cudaCapabilities dropDot;
 
@@ -40,8 +45,8 @@ let
       }
     else
       {
-        version = "2023.3";
-        hash = "sha256-Tsj40MevdrE/j9FtuOLBIOdJ3kOa6VVNn2U/gS140cs=";
+        version = "2024.1";
+        hash = "sha256-k32PEqNv/78q963XGtu1qlxVN4ktRsmnavvsqxqgqsc=";
       };
 
 in stdenv.mkDerivation rec {
@@ -74,10 +79,11 @@ in stdenv.mkDerivation rec {
     lapack
   ] ++ lib.optional enableMpi mpi
   ++ lib.optionals enableCuda [
+    cudaPackages.cuda_cccl
     cudaPackages.cuda_cudart
     cudaPackages.libcufft
     cudaPackages.cuda_profiler_api
-  ];
+  ] ++ lib.optional stdenv.isDarwin llvmPackages.openmp;
 
   propagatedBuildInputs = lib.optional enableMpi mpi;
   propagatedUserEnvPkgs = lib.optional enableMpi mpi;
diff --git a/pkgs/applications/science/molecular-dynamics/lammps/default.nix b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
index a6dc8592ae3c..4c2a80c2f1b7 100644
--- a/pkgs/applications/science/molecular-dynamics/lammps/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
@@ -46,14 +46,14 @@
 stdenv.mkDerivation (finalAttrs: {
   # LAMMPS has weird versioning convention. Updates should go smoothly with:
   # nix-update --commit lammps --version-regex 'stable_(.*)'
-  version = "2Aug2023_update2";
+  version = "2Aug2023_update3";
   pname = "lammps";
 
   src = fetchFromGitHub {
     owner = "lammps";
     repo = "lammps";
     rev = "stable_${finalAttrs.version}";
-    hash = "sha256-E918Jv6RAfXmHxyHZos2F7S8HFWzU6KjxDwXYNAYFMY=";
+    hash = "sha256-jx0hkiYxQlnE2sa4WTvluEgphF//sNbK91VGAQJMwjw=";
   };
   preConfigure = ''
     cd cmake
@@ -63,7 +63,7 @@ stdenv.mkDerivation (finalAttrs: {
     pkg-config
     # Although not always needed, it is needed if cmakeFlags include
     # GPU_API=cuda, and it doesn't users that don't enable the GPU package.
-    cudaPackages.autoAddOpenGLRunpathHook
+    cudaPackages.autoAddDriverRunpath
   ];
 
   passthru = {