DFT Data Structure Standard

[HarlanHeilman]

Data standard for DFT calculations

@victormurcia We need a consistent data structure for the DFT calculations that clustering and analysis software expects the data to look like. This is probably a great spot for some netcdf file type and xarray.

[victormurcia]

Good point.

For now, I've stuck to pandas dataframes as the data structure due to familiarity as well as the nature of the data itself (all 1D and 2D data so far) as well as the operations that we are performing.

I do think that xarray will be particularly useful once we start including the molecular orbital info and if we decide to include a kind of RSoXS/XRR analysis into the application after the generation of the optical tensor model. There's also the possibility of using something like polars or dask instead, which might be useful for folks that are working with particularly large molecular systems/calculations.

I'll keep that in mind as I continue that development.