Merge pull request #214935 from sheepforce/mopac

{ stdenv

, lib

, gfortran

, fetchFromGitHub

, cmake

, blas

, lapack

, python3Packages

}:

assert blas.isILP64 == lapack.isILP64;

stdenv.mkDerivation rec {

  pname = "mopac";

  version = "22.0.6";

  src = fetchFromGitHub {

    owner = "openmopac";

    repo = pname;

    rev = "v${version}";

    hash = "sha256-j4AP3tki+Ep9Pv+pDg8TwCiJvpF2j5npW3Kpat+7gGg=";

  };

  nativeBuildInputs = [ gfortran cmake ];

  buildInputs = [ blas lapack ];

  checkInputs = with python3Packages; [ python numpy ];

  doCheck = true;

  preCheck = ''

    export OMP_NUM_THREADS=2

  '';

  meta = with lib; {

    description = "Semiempirical quantum chemistry";

    homepage = "https://github.com/openmopac/mopac";

    license = licenses.lgpl3Plus;

    platforms = platforms.linux;

    maintainers = with maintainers; [ sheepforce markuskowa ];

  };

}

  molden = callPackage ../applications/science/chemistry/molden { };

  mopac = callPackage ../applications/science/chemistry/mopac { };

  octopus = callPackage ../applications/science/chemistry/octopus { };

  openlp = libsForQt5.callPackage ../applications/misc/openlp { };