cabouman / mbircone

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mace3D interface and docstring update #112

Closed dyang37 closed 1 year ago

dyang37 commented 1 year ago

This PR contains the updated interface of mace3D function. It looks like a lot of changes, but the majority of the changes are in the interface & docstring part of mace3D function.

Interface available here: mace.pdf

Specifically, here are the changes to the interface:

Tested with demo_mace3D.py and demo_mace3D_fast.py, and it worked fine.

Once this is done, we will make similar changes to mace4D. After that, we may start working on the interface change regarding delta_det_channel and delta_det_row.

bommaritom commented 1 year ago

Ok. It looks good to me.

dyang37 commented 1 year ago

@cabouman A kind reminder on this PR. Once this is merged I'll make similar updates to mace4D interface. After that we may work on the interface change regarding delta_det_row and delta_det_channel (issue #107).