Caffeinate

[ebanyas]

Merging the "caffeinate" branch so we can adopt the updated build procedure down the line

[ebanyas]

Comments as of last commit:

• _caffeinate_kpoints.py functions as expected on my test set of KPOINTS files
• all cases feed to the same return statement
• imports limited to specific cards
• basic errors and warning classes added
• KPointsSupportedModes comparison is now direct

[oashour]

Although I love cafe.py, it's more pythonic to name that after the class caffeinator.py. I would add that as part of the inputs module, and you can add from pymatgen.io.espresso.inputs.caffeinator import Caffeinator as Caffeinator to inputs/__init__.py, so that users can just from pymatgen.io.espresso.inputs import Caffeinator. All other functions in that file are currently not part of the public API so they should not be accessible to users unless they want to dig in for them.

[ebanyas]

Although I love cafe.py, it's more pythonic to name that after the class caffeinator.py. I would add that as part of the inputs module, and you can add from pymatgen.io.espresso.inputs.caffeinator import Caffeinator as Caffeinator to inputs/__init__.py, so that users can just from pymatgen.io.espresso.inputs import Caffeinator. All other functions in that file are currently not part of the public API so they should not be accessible to users unless they want to dig in for them.

I thought as of our last conversation, you wanted the caffeination features outside of inputs? They were originally within inputs; I moved them up one level after one of our slack conversations. I can move them back down if you want.

[oashour]

I forgot our last conversation 😅. It's honestly not very important right now. You can keep it as an upper-level module caffeinator

[oashour]

I think just these last few comments and we're good to go!

[oashour]

Merged! Thank you for your contribution, sous dev ✨