Add new functions/methods to featurize module

[naik-aakash]

Closes #329

Changes

• Add ultiliy functions to compute reduced masses, electronegativity and sort dict by values
• Add the possibility to modify default lobsterpy kwargs in featurizers
• Add ICOXX featurizer with BWDF functionality
• Get BWDF statistical features
• Investigate incosistencies in translation vectors wrt bond distances in ICOXXLIST.lobster (result :-> only inconsistent if POSCAR is read, it is consistent when CONTCAR/POSCAR.lobster/POSCAR.lobster.vasp is read)
• Make CONTCAR as default file to read in automatic analysis and featurizers (translations are then consistent with lobster files)
• Add tests

[naik-aakash]

Hi @JaGeo, there seems to be some issue with coverage artificats not being generated and uploaded in CI, I have not been able to pinpoint the cause yet. Will check again in detail tomorrow. Leaving this as a comment only for my reference here.

[naik-aakash]

Could be simply bug associated with a new release of pytest today. Will have to check downgrading it

[JaGeo]

@naik-aakash sure. Don't worry!

[naik-aakash]

@naik-aakash sure. Don't worry!

issue was with upload artificats update ignoring hidden files from being uploaded. It should be fixed now in PR #331

[kaueltzen]

Hi @naik-aakash another BWDF featurization that avoids many zero entries could be (a) a list of distances ordered by BWDF value, descending or (b) a list of BWDF values ordered by distances, ascending. If you are interested, i'm happy to add that.

[JaGeo]

I think this sounds like a very good idea.

[naik-aakash]

Thanks @kaueltzen for this suggestion. Could be nice to also test this out. I have now pushed the changes to repo, you can add it to this branch

[QuantumChemist]

Allen is a name and therefore written with capital A 😃