Removes struct_name, since file_prefix performs essentially the same purpose (FileNameMixin should be updated similarly, although we may want to add in something for an optional filepath somehow)
Refactors SinglePoint to be more consistent with other calculations, so all kwargs passed on init normally, but can also be overwritten when calling run
Refactors phonons to clarify order of function calls, and includes run function that takes a similar sequence of calculations to the CLI interface.
Depends on #224 and #221 (will need rebasing)
Aims to address part of #206:
New changes are all in the final commit: (Tidy calculations):
struct_name, sincefile_prefixperforms essentially the same purpose (FileNameMixinshould be updated similarly, although we may want to add in something for an optional filepath somehow)SinglePointto be more consistent with other calculations, so all kwargs passed on init normally, but can also be overwritten when callingrunrunfunction that takes a similar sequence of calculations to the CLI interface.