magres_old parsing improvements

[jkshenton]

I've added in something to parse extra information in magres_old blocks. A lot of it will be redundant information (i.e. also in the regular magres block), but the hyperfine tensors, for example, aren't written out in the magres blocks, only magres_old.

Done:

• output from magres_old blocks now mirrors standard magres block
• magres_old can now parse
  • ms
  • efg
  • isc_*
  • hf (hyperfine tensors)
• updated test magres file to include new quantities in magres_old
• changed the structure of the tensors in magres block to ThreeByThreeMatrix to remove any ambiguity in ordering (row vs col)
• Updated test json and yaml files to the new structure

Optional things left to do:

• Add in summaries of tensors

For now I removed the parsing of the eigenvectors/values and the isotropy etc. for each tensor - these could be added back in, but then maybe a structure like:

- magres_old
    - magnetic_shielding | electric_field_gradient | hyperfine | j_coupling
        - atomindex | atomindex1,atomindex2
            - tensor
            - eigenvalues
            - eigenvectors
            - isotropy
            - anisotropy
            - asymmetry

• Combine magres and magres_old data to remove redundancy

[oerc0122]

Thanks for this, starting to look a lot better! Just some style questions and hopefully simplified RE structure.

[jkshenton]

Thanks for the comments and suggestions @oerc0122 , I think I've addressed all of them now.

Do you have thoughts on

1. merging redundant data (much of the magres_old block has the same info as the magres block, so it could be used to sanity-check, for example. I mainly to parse the magres_old block for the hyperfine tensors (which only appear in the magres_old, not in the magres one - for now...). One option could be to add in the missing data into a single magres output (rather than having magres and magres_old), though that might violate the design of this library (?)
2. We could add in the eigenvectors/values and isotropy etc. - these are redundant in that you can compute these quantities based on the tensors that are parse, but they might help people debug conventions etc...?

[oerc0122]

Thanks for the comments and suggestions @oerc0122 , I think I've addressed all of them now.

Do you have thoughts on

1. merging redundant data (much of the magres_old block has the same info as the magres block, so it could be used to sanity-check, for example. I mainly to parse the magres_old block for the hyperfine tensors (which only appear in the magres_old, not in the magres one - for now...). One option could be to add in the missing data into a single magres output (rather than having magres and magres_old), though that might violate the design of this library (?)
2. We could add in the eigenvectors/values and isotropy etc. - these are redundant in that you can compute these quantities based on the tensors that are parse, but they might help people debug conventions etc...?

I think that duplicating data is probably unnecessary.

Ultimately, I'm not sure we want the magres, magres_old separation. It was there because that was the file structure, but I think we just want the magres dictionary as a whole as that's all the useful information in the file, to that end, I think adding the eigenvectors/value, etc. would be a good thing. If people don't want them they can not use them quite easily, but if information's not there, they can't.

[oerc0122]

Depending on your thoughts and what you're using, we can leave the merging of magres and magres_old until the refactor to an iterative form. It will, however, be an API breaking change.