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{ stdenv, fetchFromGitLab, cmake, gfortran, perl
, openblas, hdf5-cpp, python3, texlive
, armadillo, openmpi, globalarrays, openssh
, makeWrapper, fetchpatch
} :
let
version = "19.11";
gitLabRev = "v${version}";
python = python3.withPackages (ps : with ps; [ six pyparsing ]);
in stdenv.mkDerivation {
pname = "openmolcas";
inherit version;
src = fetchFromGitLab {
owner = "Molcas";
repo = "OpenMolcas";
rev = gitLabRev;
sha256 = "1wwqhkyyi7pw5x1ghnp83ir17zl5jsj7phhqxapybyi3bmg0i00q";
};
patches = [ (fetchpatch {
name = "Fix-MPI-INT-size"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/860e3350523f05ab18e49a428febac8a4297b6e4.patch";
sha256 = "0h96h5ikbi5l6ky41nkxmxfhjiykkiifq7vc2s3fdy1r1siv09sb";
}) (fetchpatch {
name = "fix-cisandbox"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/d871590c8ce4689cd94cdbbc618954c65589393d.patch";
sha256 = "0dgz1w2rkglnis76spai3m51qa72j4bz6ppnk5zmzrr6ql7gwpgg";
})];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [
gfortran
openblas
hdf5-cpp
python
armadillo
openmpi
globalarrays
openssh
];
enableParallelBuilding = true;
cmakeFlags = [
"-DOPENMP=ON"
"-DGA=ON"
"-DMPI=ON"
"-DLINALG=OpenBLAS"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-DOPENBLASROOT=${openblas}"
];
GAROOT=globalarrays;
postConfigure = ''
# The Makefile will install pymolcas during the build grrr.
mkdir -p $out/bin
export PATH=$PATH:$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 stdenv.lib; {
description = "Advanced quantum chemistry software package";
homepage = "https://gitlab.com/Molcas/OpenMolcas";
maintainers = [ maintainers.markuskowa ];
license = licenses.lgpl21;
platforms = platforms.linux;
};
}
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