Loading molecules for spahm

[briling]

What is this supposed to do?

        mols.append(compound.xyz_to_mol(xyzfile, basis, charge=0 if ch is None else ch,
                                        spin=0 if ch is None else sp, unit=units)) #TODO

I don't understand why spin=0 if ch is None else sp

[YAY-C]

So if I remember correctly, this is done to avoid Pyscf overwriting the spin arguments, whenever the charge does not fit the number of electrons. (which suppresses the error and would give a different representation)

[YAY-C]

Though I don't know if they change this behaviour in the more recent version of PySCF ...

[briling]

apparently spin=0 if ch is None else sp was a bug

[briling]

fixed by #36