Unverified Commit 545b5d04 authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

openmolcas: 22.10 -> 23.02

parent 435d253b

pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch

deleted100644 → 0
+0 −24
Original line number Diff line number Diff line 
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 ()

pkgs/applications/science/chemistry/openmolcas/default.nix

+3 −5
Original line number Diff line number Diff line
@@ -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 = ''