Currently, this is a starting point for a more unified interface for the calculations, involving instantiating a class, then running the calculations. At the moment, this includes:
Converting geom_opt into the GeomOpt class
Converting eos into the EoS classes
Moving descriptors to calculations, and also converts it into a Descriptors class.
There are a few more changes I want to make across the classes now that they're all more comparable e.g. potentially:
Consider the interaction and need for file_prefix and struct_name
In some cases e.g. eos, I think they may actually do exactly the same thing
I'd propose potentially removing struct_name as an option completely, unless there's a clear benefit, to simplify the setting of file names
Depends on #221 (will need rebasing)
Aims to address part of #206:
Currently, this is a starting point for a more unified interface for the calculations, involving instantiating a class, then running the calculations. At the moment, this includes:
There are a few more changes I want to make across the classes now that they're all more comparable e.g. potentially:
but I'll address that in a subsequent PR.