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openmolcas: 22.10 -> 23.02

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This commit is contained in:
Markus Kowalewski 2023-03-17 13:33:41 +01:00
parent 435d253bd6
commit 545b5d04f4
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GPG Key ID: 502A248E3FB4FF48
2 changed files with 3 additions and 29 deletions
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24
pkgs/applications/science/chemistry/openmolcas/MKL-MPICH.patch
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@ -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 ()

8
pkgs/applications/science/chemistry/openmolcas/default.nix
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@ -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 = ''