{ 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" ]; }; }