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openmolcas: 22.10 -> 23.02

+3 -29
-24
pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch
··· 1 - diff --git a/CMakeLists.txt b/CMakeLists.txt 2 - index 276ae4e..5e56176 100644 3 - --- a/CMakeLists.txt 4 - +++ b/CMakeLists.txt 5 - @@ -1304,9 +1304,9 @@ if (LINALG STREQUAL "MKL") 6 - endif () 7 - else () 8 - if (ADDRMODE EQUAL 64) 9 - - set (libpath "${MKLROOT}/lib/intel64") 10 - + set (libpath "${MKLROOT}/lib") 11 - elseif (ADDRMODE EQUAL 32) 12 - - set (libpath "${MKLROOT}/lib/ia32") 13 - + set (libpath "${MKLROOT}/lib") 14 - endif () 15 - endif () 16 - set (MKL_LIBRARY_PATH ${libpath} CACHE PATH "location of MKL libraries." FORCE) 17 - @@ -1380,7 +1380,7 @@ if (LINALG STREQUAL "MKL") 18 - find_library (LIBMKL_BLACS NAMES "mkl_blacs_intelmpi_ilp64" 19 - PATHS ${MKL_LIBRARY_PATH} NO_DEFAULT_PATH) 20 - elseif (MPI_IMPLEMENTATION STREQUAL "mpich") 21 - - find_library (LIBMKL_BLACS NAMES "mkl_blacs_ilp64" 22 - + find_library (LIBMKL_BLACS NAMES "mkl_blacs_intelmpi_ilp64" 23 - PATHS ${MKL_LIBRARY_PATH} NO_DEFAULT_PATH) 24 - endif ()
+3 -5
pkgs/applications/science/chemistry/openmolcas/default.nix
··· 15 15 16 16 in stdenv.mkDerivation { 17 17 pname = "openmolcas"; 18 - version = "22.10"; 18 + version = "23.02"; 19 19 20 20 src = fetchFromGitLab { 21 21 owner = "Molcas"; 22 22 repo = "OpenMolcas"; 23 23 # The tag keeps moving, fix a hash instead 24 - rev = "aedb15be52d6dee285dd3e10e9d05f44e4ca969a"; # 2022-10-22 25 - sha256 = "sha256-7d2wBIEg/r5bPZXlngTIZxYdMN0UIop7TA+WFZmzCo8="; 24 + rev = "03265f62cd98b985712b063aea88313f984a8857"; # 2023-02-11 25 + sha256 = "sha256-Kj2RDJq8PEvKclLrSYIOdl6g6lcRsTNZCjwxGOs3joY="; 26 26 }; 27 27 28 28 patches = [ 29 29 # Required to handle openblas multiple outputs 30 30 ./openblasPath.patch 31 - # Required for MKL builds 32 - ./MKL-MPICH.patch 33 31 ]; 34 32 35 33 postPatch = ''