New make_gap.py generates only one Hirshfeld alphase

[Rinochek]

By default the new make_gap generates only alphas_hirshfeld.dat. In my case it means, that I get alphas only for C or H. Could you please @richardjana fix it? Previous script was generating the alphas_hirshfel_1.dat and alphas_hirshfeld_2.dat if several species found.

[Rinochek]

@richardjana, I also found that the local_property value is parsed fully like vdw_v0 = {H:0.6:C:0.8}. I guess it is also because the new script is "one species oriented" for the Hirshfeld part.

[richardjana]

With multiple Hirshfeld descriptors present, I wanted to assign them to their corresponding soap descriptors by comparing the descriptor strings. Should this be possible? E.g., in Rinas example GAP, the Hirshfeld descriptors use nsparse, while the soap use per config type nsparse, so they don't exactly line up ...

[mcaroba]

I think you could split the string into fields, making a list, and then remove specific ones which don't need to match (e.g., nsparse, delta, zeta, etc.). You can then make a check that each element in the GAP's list is in the Hirshfeld's list. Or something like that.

[richardjana]

Well, I already have a function that splits a descriptor into a dictionary, so that sounds straight forward. I'd need a comprehensive list of irrelevant fields (or better, of the relevant fields) though.