anchor.diff:  
        $out/bin/pymolcas $inp.inp > $inp.out
   
  -     echo "Check for sucessful run:"
  +     echo "Check for successful run:"
        grep "Happy landing" $inp.status
        echo "Check for correct energy:"
        grep "Total SCF energy" $inp.out | grep 74.880174
  
positive.code:   ];
  
    buildInputs = [
      (blas-i8.passthru.provider)
      hdf5-full
      python
      armadillo
  
negative.code: 
    meta = with lib; {
      description = "Quantum chemistry software package";
      homepage = "https://gitlab.com/Molcas/OpenMolcas";
      maintainers = [ maintainers.markuskowa ];
      license = licenses.lgpl21;
      platforms = platforms.linux;
  