diff --git a/pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch b/pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch deleted file mode 100644 index c1bc211a68e4..000000000000 --- a/pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch +++ /dev/null @@ -1,24 +0,0 @@ -diff --git a/CMakeLists.txt b/CMakeLists.txt -index 276ae4e..5e56176 100644 ---- a/CMakeLists.txt -+++ b/CMakeLists.txt -@@ -1304,9 +1304,9 @@ if (LINALG STREQUAL "MKL") - endif () - else () - if (ADDRMODE EQUAL 64) -- set (libpath "${MKLROOT}/lib/intel64") -+ set (libpath "${MKLROOT}/lib") - elseif (ADDRMODE EQUAL 32) -- set (libpath "${MKLROOT}/lib/ia32") -+ set (libpath "${MKLROOT}/lib") - endif () - endif () - set (MKL_LIBRARY_PATH ${libpath} CACHE PATH "location of MKL libraries." FORCE) -@@ -1380,7 +1380,7 @@ if (LINALG STREQUAL "MKL") - find_library (LIBMKL_BLACS NAMES "mkl_blacs_intelmpi_ilp64" - PATHS ${MKL_LIBRARY_PATH} NO_DEFAULT_PATH) - elseif (MPI_IMPLEMENTATION STREQUAL "mpich") -- find_library (LIBMKL_BLACS NAMES "mkl_blacs_ilp64" -+ find_library (LIBMKL_BLACS NAMES "mkl_blacs_intelmpi_ilp64" - PATHS ${MKL_LIBRARY_PATH} NO_DEFAULT_PATH) - endif () diff --git a/pkgs/applications/science/chemistry/openmolcas/default.nix b/pkgs/applications/science/chemistry/openmolcas/default.nix index f1df2a486c42..9acb2019d1f2 100644 --- a/pkgs/applications/science/chemistry/openmolcas/default.nix +++ b/pkgs/applications/science/chemistry/openmolcas/default.nix @@ -15,21 +15,19 @@ let in stdenv.mkDerivation { pname = "openmolcas"; - version = "22.10"; + version = "23.02"; src = fetchFromGitLab { owner = "Molcas"; repo = "OpenMolcas"; # The tag keeps moving, fix a hash instead - rev = "aedb15be52d6dee285dd3e10e9d05f44e4ca969a"; # 2022-10-22 - sha256 = "sha256-7d2wBIEg/r5bPZXlngTIZxYdMN0UIop7TA+WFZmzCo8="; + rev = "03265f62cd98b985712b063aea88313f984a8857"; # 2023-02-11 + sha256 = "sha256-Kj2RDJq8PEvKclLrSYIOdl6g6lcRsTNZCjwxGOs3joY="; }; patches = [ # Required to handle openblas multiple outputs ./openblasPath.patch - # Required for MKL builds - ./MKL-MPICH.patch ]; postPatch = ''