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sirius: 7.4.3 -> 7.5.2

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This commit is contained in:
Phillip Seeber 2024-01-30 11:06:31 +01:00
parent f740da26ec
commit 297b4fcc5d
1 changed files with 6 additions and 8 deletions
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14
pkgs/by-name/si/sirius/package.nix
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@ -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
'';