Merge pull request #284975 from sheepforce/sirius-update

sirius: 7.4.3 -> 7.5.2

pkgs/by-name/si/sirius/package.nix

@@ -16,6 +16,7 @@
 , spfft
 , spla
 , costa
+, umpire
 , scalapack
 , boost
 , eigen
@@ -37,20 +38,15 @@ assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
 
 stdenv.mkDerivation rec {
   pname = "SIRIUS";
-  version = "7.4.3";
+  version = "7.5.2";
 
   src = fetchFromGitHub {
     owner = "electronic-structure";
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-s4rO+dePvtvn41wxCvbqgQGrEckWmfng7sPX2M8OPB0=";
+    hash = "sha256-DYie6ufgZNqg7ohlIed3Bo+sqLKHOxWXTwAkea2guLk=";
   };
 
-  postPatch = ''
-    substituteInPlace src/gpu/acc_blas_api.hpp \
-      --replace '#include <rocblas.h>' '#include <rocblas/rocblas.h>'
-  '';
-
   nativeBuildInputs = [
     cmake
     gfortran
@@ -63,6 +59,7 @@ stdenv.mkDerivation rec {
     gsl
     libxc
     hdf5
+    umpire
     spglib
     spfft
     spla
@@ -110,11 +107,12 @@ stdenv.mkDerivation rec {
   doCheck = true;
 
   # Can not run parallel checks generally as it requires exactly multiples of 4 MPI ranks
+  # Even cpu_serial tests had to be disabled as they require scalapack routines in the sandbox
+  # and run into the same problem as MPI tests
   checkPhase = ''
     runHook preCheck
 
     ctest --output-on-failure --label-exclude integration_test
-    ctest --output-on-failure -L cpu_serial
 
     runHook postCheck
   '';

pkgs/by-name/um/umpire/package.nix

@@ -0,0 +1,28 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+}:
+
+stdenv.mkDerivation rec {
+  pname = "umpire";
+  version = "2023.06.0";
+
+  src = fetchFromGitHub {
+    owner = "LLNL";
+    repo = "umpire";
+    rev = "v${version}";
+    hash = "sha256-gdwr0ACCfkrtlVROPhxM7zT7SaCo2Eg1etrPFN4JHaA=";
+    fetchSubmodules = true;
+  };
+
+  nativeBuildInputs = [ cmake ];
+
+  meta = with lib; {
+    description = "Application-focused API for memory management on NUMA & GPU architectures";
+    homepage = "https://github.com/LLNL/Umpire";
+    maintainers = with maintainers; [ sheepforce ];
+    license = with licenses; [ mit ];
+    platforms = [ "x86_64-linux" ];
+  };
+}