[DRAFT] AddingMagneticMACE

[CheukHinHoJerry]

This PR implements MagneticMACE as abstract class with other spin-informed variant of magnetic MACE. Major changes are

• adding spin-informed MagneticMACE and related blocks as extension
• necessary changes for reading non-collinear spin data
• an ase calculator for using MagneticMACE
• TODO: adding functionality of fitting to magnetic forces

This PR is still WIP because I am not sure how one would like to place the code and I am current at the stage of adding some tests , happy to make changes.

Questions in my mind for @ilyes319 atm:

• Should the model itself be implemented as an extension?
• Should those extra interaction blocks and functionalities that I need be added in extension.py too? Or should they be placed where they are supposed to be outside extension.py?

[ilyes319]

Hey @CheukHinHoJerry thank you very much for that. Yes the model should be in the extensions.py, the new blocks themselves can be in blocks.py. For the random rotations, could please create a new file in data folder called augmentations.py where you put it? thank you

[CheukHinHoJerry]

No problem - I will make those changes and let you know. Thank you for the quick comment.

[CheukHinHoJerry]

@ilyes319 I turned on precommit checks but there are too many lines in blocks.py. I can disable the warning or move the blocks that I have to other files. Any suggested fix?

[ilyes319]

@CheukHinHoJerry Yep you can disable that for that file!