Simplify case handling in lobster.inputs

[DanielYang59]

Simplify case handling in lobster.inputs

• [Potentially breaking] Rename class variable LISTKEYWORDS to LIST_KEYWORDS for consistency.

Use {lowercase: camalCase} to simplify key case handling, for the following methods:

Now lower-case keys are used internally, and Camel case keys are reserved in case of writing (good looking) output files.

• magic dict methods
• from_file
• write_lobsterin: Also use it to recover the key case.
• diff

TODOs

• Update available lobsterin keywords

[DanielYang59]

Do we have further concerns? @JaGeo @QuantumChemist If not I might ping Janosh for reviewing?

[JaGeo]

@DanielYang59 I don't have time at the moment. I would really appreciate that we merge this very carefully to avoid any breakages - especially also of Lobster workflows in atomate2.

[DanielYang59]

Sure no rush at all. Let's leave it until you have time to review :)

[JaGeo]

Thanks @DanielYang59 for understanding. I really appreciate your work here but cannot keep up with the pace. Sorry!

[DanielYang59]

All good, I'm not in a rush at all :) Just tagging it to make everything organized. Thanks!

[QuantumChemist]

Do we have further concerns? @JaGeo @QuantumChemist If not I might ping Janosh for reviewing?

I don't see any more things that require changes. I could check if it breaks LobsterPy's functionality over the weekend (this or the next ones). Sorry, I'm also too busy to test the changes in depth atm.

[DanielYang59]

I don't see any more things that require changes. I could check if it breaks LobsterPy's functionality over the weekend (this or the next ones). Sorry, I'm also too busy to test the changes in depth atm.

No worries, that would be very helpful too :)

[JaGeo]

• Run atomate2 and lobsterpy tests with Python 3.12
• Run atomate2 and lobsterpy tests with Python 3.11

(I am working on it - it just takes a while. Afterwards, it is good to merge from my side.)

[JaGeo]

It's fine. The Lobster tests in atomate2 and LobsterPy tests are all passing. From my side, it is ready to merge.

[DanielYang59]

Thanks for the test :) I would ping @janosh for final review.

[janosh]

lgtm, thanks @DanielYang59! 👍