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{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
, 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
} :
assert blas-ilp64.isILP64;
assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "mkl" ];
let
python = python3.withPackages (ps : with ps; [ six pyparsing numpy h5py ]);
in stdenv.mkDerivation {
pname = "openmolcas";
version = "22.06";
src = fetchFromGitLab {
owner = "Molcas";
repo = "OpenMolcas";
# The tag keeps moving, fix a hash instead
rev = "17238da5c339c41ddf14ceb88f139d57143d7a14"; # 2022-06-17
sha256 = "0g17x5fp27b57f7j284xl3b3i9c4b909q504wpz0ipb0mrcvcpdp";
};
patches = [
# Required to handle openblas multiple outputs
./openblasPath.patch
# Required for MKL builds
./MKL-MPICH.patch
];
postPatch = ''
# Using env fails in the sandbox
substituteInPlace Tools/pymolcas/export.py --replace \
"/usr/bin/env','python3" "python3"
'';
nativeBuildInputs = [
perl
gfortran
cmake
texlive.combined.scheme-minimal
makeWrapper
];
buildInputs = [
blas-ilp64.passthru.provider
hdf5-cpp
python
armadillo
libxc
] ++ lib.optionals enableMpi [
mpi
globalarrays
];
passthru = lib.optionalAttrs enableMpi { inherit mpi; };
cmakeFlags = [
"-DOPENMP=ON"
"-DLINALG=OpenBLAS"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-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=${blas-ilp64.passthru.provider}" "-DLINALG=MKL"
] ++ lib.optionals enableMpi [
"-DGA=ON"
"-DMPI=ON"
];
preConfigure = lib.optionalString enableMpi ''
export GAROOT=${globalarrays};
'';
postConfigure = ''
# The Makefile will install pymolcas during the build grrr.
mkdir -p $out/bin
export PATH=$PATH:$out/bin
'';
postInstall = ''
mv $out/pymolcas $out/bin
find $out/Tools -type f -exec mv \{} $out/bin \;
rm -r $out/Tools
'';
postFixup = ''
# Wrong store path in shebang (no Python pkgs), force re-patching
sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas
patchShebangs $out/bin
wrapProgram $out/bin/pymolcas --set MOLCAS $out
'';
meta = with lib; {
description = "Advanced quantum chemistry software package";
homepage = "https://gitlab.com/Molcas/OpenMolcas";
maintainers = [ maintainers.markuskowa ];
license = licenses.lgpl21Only;
platforms = [ "x86_64-linux" ];
mainProgram = "pymolcas";
};
}
|
