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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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WIP: Move bonds codes from old ACE #55

Closed cortner closed 2 years ago

cortner commented 2 years ago

cc @MatthiasSachs @zhanglw0521

cortner commented 2 years ago

Hi both - the tests for the B1pMultiplier seem to be ok. This is ready to be wrapped up as soon as Liwei has put in the first Cylindrical environment cutoff.

cortner commented 2 years ago

@zhanglw0521 @MatthiasSachs please tell me if you are happy to merge this for now, we can start another PR later for adding more functionality. I just want to make sure that Liwei can start using this for his hamiltonians.

cortner commented 2 years ago

I've now marged main into bonds. As soon as you give me the go-ahead I can merge this and tag a new version

zhanglw0521 commented 2 years ago

@zhanglw0521 @MatthiasSachs please tell me if you are happy to merge this for now, we can start another PR later for adding more functionality. I just want to make sure that Liwei can start using this for his hamiltonians.

Thanks, I am happy to merge it.

cortner commented 2 years ago

I guess we do need better tests, but for the sake of moving on ....

cortner commented 2 years ago

version = v"0.12.11"