diff --git a/pkgs/by-name/si/sirius/package.nix b/pkgs/by-name/si/sirius/package.nix index c09b9360419e..c8e42ff72fc8 100644 --- a/pkgs/by-name/si/sirius/package.nix +++ b/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${version}"; - hash = "sha256-s4rO+dePvtvn41wxCvbqgQGrEckWmfng7sPX2M8OPB0="; + hash = "sha256-DYie6ufgZNqg7ohlIed3Bo+sqLKHOxWXTwAkea2guLk="; }; - postPatch = '' - substituteInPlace src/gpu/acc_blas_api.hpp \ - --replace '#include ' '#include ' - ''; - nativeBuildInputs = [ cmake gfortran @@ -63,6 +59,7 @@ stdenv.mkDerivation rec { gsl libxc hdf5 + umpire spglib spfft spla @@ -110,11 +107,12 @@ stdenv.mkDerivation rec { doCheck = true; # Can not run parallel checks generally as it requires exactly multiples of 4 MPI ranks + # Even cpu_serial tests had to be disabled as they require scalapack routines in the sandbox + # and run into the same problem as MPI tests checkPhase = '' runHook preCheck ctest --output-on-failure --label-exclude integration_test - ctest --output-on-failure -L cpu_serial runHook postCheck ''; diff --git a/pkgs/by-name/um/umpire/package.nix b/pkgs/by-name/um/umpire/package.nix new file mode 100644 index 000000000000..d4fac1cd541c --- /dev/null +++ b/pkgs/by-name/um/umpire/package.nix @@ -0,0 +1,28 @@ +{ stdenv +, lib +, fetchFromGitHub +, cmake +}: + +stdenv.mkDerivation rec { + pname = "umpire"; + version = "2023.06.0"; + + src = fetchFromGitHub { + owner = "LLNL"; + repo = "umpire"; + rev = "v${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" ]; + }; +}