Molecular mass error

[giolajide]

If molecular mass is not written in the Gaussian output file (as I've noticed can happen when doing just a frequency calculation rather than optimization + frequency), then we'll get the following error:

Traceback (most recent call last):
File "path_to_goodvibes", line 11, in
sys.exit(main())
File "path_to_GoodVibes.py", line 1038, in main
bbe = calc_bbe(file, options.QS, options.QH, options.S_freq_cutoff, options.H_freq_cutoff, options.temperature,
File "path_to_thermo.py", line 664, in init
s_trans = calc_translational_entropy(molecular_mass, conc, temperature, solv)
UnboundLocalError: local variable 'molecular_mass' referenced before assignment

This can be solved by adding the following lines just after "self.inverted_freqs = inverted_freqs" in thermo.py:

    _try:
        print(f"Molar mass:\t{molecular_mass}")
    except UnboundLocalError:
        print("""Molecular mass not gotten from Gaussian output file
                So we will get the molar mass by ASE, which may differ marginally
                (<0.1 % in my experience with ONE system)
                 which still gave the same energetics""")
        try:
            import ase
        except ImportError:
            print("ASE not installed. Exiting")
            sys.exit(1)
        molecular_mass = sum(ase.io.read(file,-1).get_masses())_