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{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
, openblas, hdf5-cpp, python3, texlive
, armadillo, mpi, globalarrays, openssh
, makeWrapper
} :
let
version = "21.02";
# The tag keeps moving, fix a hash instead
gitLabRev = "41cee871945ac712e86ee971425a49a8fc60a936";
python = python3.withPackages (ps : with ps; [ six pyparsing ]);
in stdenv.mkDerivation {
pname = "openmolcas";
inherit version;
src = fetchFromGitLab {
owner = "Molcas";
repo = "OpenMolcas";
rev = gitLabRev;
sha256 = "0cap53gy1wds2qaxbijw09fqhvfxphfkr93nhp9xdq84yxh4wzv6";
};
patches = [
# Required to handle openblas multiple outputs
./openblasPath.patch
];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [
gfortran
openblas
hdf5-cpp
python
armadillo
mpi
globalarrays
openssh
];
cmakeFlags = [
"-DOPENMP=ON"
"-DGA=ON"
"-DMPI=ON"
"-DLINALG=OpenBLAS"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-DOPENBLASROOT=${openblas.dev}"
];
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
'';
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" ];
};
}
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