DOC: Docstring of CASTEP set_pspot method could be improved to show alternatives
Following up from !2794 (closed) , the docstring of Castep.set_pspot() could include some signposting to calc.cell.species_pot
for "manual" setting of complex systems. Perhaps it would also be a good idea to include a core-hole example in the main Castep Calculator docs showing how to set up something with custom species labels. (I wrote a suitable example in the MR discussion.)