Merge pull request #172868 from markuskowa/upd-molcas

openmolcas: 21.10 -> 22.02
This commit is contained in:
markuskowa 2022-05-13 18:07:39 +02:00 committed by GitHub
commit 78075c4443
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
2 changed files with 57 additions and 17 deletions

View file

@ -0,0 +1,24 @@
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 ()

View file

@ -1,30 +1,35 @@
{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
, openblas, hdf5-cpp, python3, texlive
, armadillo, mpi, globalarrays, openssh
, makeWrapper
, blas-ilp64, hdf5-cpp, python3, texlive
, armadillo, libxc, makeWrapper
# Note that the CASPT2 module is broken with MPI
# See https://gitlab.com/Molcas/OpenMolcas/-/issues/169
, enableMpi ? false
, mpi, globalarrays
} :
let
version = "21.10";
# The tag keeps moving, fix a hash instead
gitLabRev = "117305462bac932106e8e3a0347238b768bcb058";
assert blas-ilp64.isILP64;
assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "mkl" ];
python = python3.withPackages (ps : with ps; [ six pyparsing ]);
let
python = python3.withPackages (ps : with ps; [ six pyparsing numpy h5py ]);
in stdenv.mkDerivation {
pname = "openmolcas";
inherit version;
version = "22.02";
src = fetchFromGitLab {
owner = "Molcas";
repo = "OpenMolcas";
rev = gitLabRev;
sha256 = "sha256-GMi2dsNBog+TmpmP6fhQcp6Z5Bh2LelV//MqLnvRP5c=";
# The tag keeps moving, fix a hash instead
rev = "f8df69cf87b241a15ebc82d72a8f9a031a385dd4"; # 2022-02-10
sha256 = "0p2xj8kgqdk5kb1jv5k77acbiqkbl2sh971jnz9p00cmbh556r6a";
};
patches = [
# Required to handle openblas multiple outputs
./openblasPath.patch
# Required for MKL builds
./MKL-MPICH.patch
];
nativeBuildInputs = [
@ -36,27 +41,35 @@ in stdenv.mkDerivation {
];
buildInputs = [
openblas
blas-ilp64.passthru.provider
hdf5-cpp
python
armadillo
libxc
] ++ lib.optionals enableMpi [
mpi
globalarrays
openssh
];
passthru = lib.optionalAttrs enableMpi { inherit mpi; };
cmakeFlags = [
"-DOPENMP=ON"
"-DGA=ON"
"-DMPI=ON"
"-DLINALG=OpenBLAS"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-DOPENBLASROOT=${openblas.dev}"
"-DEXTERNAL_LIBXC=${libxc}"
] ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
"-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}" "-DLINALG=OpenBLAS"
] ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
"-DMKLROOT=${blas-ilp64.passthru.provider}" "-DLINALG=MKL"
] ++ lib.optionals enableMpi [
"-DGA=ON"
"-DMPI=ON"
];
preConfigure = ''
preConfigure = lib.optionalString enableMpi ''
export GAROOT=${globalarrays};
'';
@ -68,6 +81,8 @@ in stdenv.mkDerivation {
postInstall = ''
mv $out/pymolcas $out/bin
find $out/Tools -type f -exec mv \{} $out/bin \;
rm -r $out/Tools
'';
postFixup = ''
@ -84,6 +99,7 @@ in stdenv.mkDerivation {
maintainers = [ maintainers.markuskowa ];
license = licenses.lgpl21Only;
platforms = [ "x86_64-linux" ];
mainProgram = "pymolcas";
};
}