Merge branch 'hotfix/0.1.3'

src/calculate.jl

@@ -23,11 +23,5 @@ function calculate(rst_file::String, hessian_file::String, moldescriptor_file::S
     intensities = infrared_intensity(eigenvectors_internal_normalized, atom_charges, reduced_masses)
     force_constants = force_constant(omega, reduced_masses)
 
-    print(force_constants)
-
-    # Write the modes as xyz-files
-    write_modes(eigenvectors_internal_normalized, atom_coords, atom_names)
-    # Write the wavenumbers and intensities to a file
-    write_wavenumber_intensity(wavenumbers, intensities)
-
+    return wavenumbers, intensities, force_constants, reduced_masses
 end