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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Equiv #20

Closed zhanglw0521 closed 3 years ago

cortner commented 3 years ago

Did you make the PR on purpose or by accident? It is definitely not ready to be merged. Not a problem really, we can continue to push to your branch until it is ready for merging.

cortner commented 3 years ago

Step one might be to merge the latest ACEsuit:equiv into your new branch. I've made quite a few changes in the interim.

cortner commented 3 years ago

I'll quickly grab some lunch then we could continue on this if you are free.

cortner commented 3 years ago

tests are now running, but don't pass yet.

cortner commented 3 years ago

@zhanglw0521 I've just merged Matthias' PR for euclidean vectors. This will mean extra work for us to make his changes compatible with yours. I'll see if I can do it at my end, but we might need a meeting amongst the three of us. cf. ZuLIP.

cortner commented 3 years ago

@zhanglw0521 I've changed the base branch to main since this is where we are now working.

cortner commented 3 years ago

looks like there are still conflict we will need to fix before we can merge. strange

zhanglw0521 commented 3 years ago

looks like there are still conflict we will need to fix before we can merge. strange

I think the conflict in ACE.jl is caused by the rearrangement of my code - I've moved function Rotation_D_matrix and Rotation_D_matrix_ast to module Wigner so that we may need Wigner before using Rotations3D.

Re conflict in properties.jl/rotations3d-equiv.jl, it seems that the latest one (which is now in main branch) is the correct one? But to be honest I don't quite understand why we have those conflict since I didn't change anything therein...