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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Ms/symmetric euclidean matrices #145

Closed MatthiasSachs closed 1 year ago

MatthiasSachs commented 1 year ago

This pull request includes

  1. addition of the new abstract type property AbstractEuclideanMatrix, which is a super type of the concrete type EuclideanMatrix
  2. addition of the new concrete type properties SymmetricEuclideanMatrix and AntiSymmetricEuclideanMatrix, both of which are subtypes of AbstractEuclideanMatrix
  3. relevant tests for the newly introduced properties. The tests for AntiSymmetricEuclideanMatrix fail for some weird reason (it's not the symmetry, but instead some issue with empty columns (or rows, I don't remember) in the column matrix. Thus, for now, the relevant tests for AntiSymmetricEuclideanMatrix in the test file test/test_EuclideanMatrix.jl are commented out.
MatthiasSachs commented 1 year ago

Sorry, the PR includes file changes that it shouldn't. Will set it up aggain later today...

cortner commented 1 year ago

Thanks for this. Is this ready to merge?

MatthiasSachs commented 1 year ago

yes, it is ready to be merged! I removed the code for AntiSymmetricEuclideanMatrix. There is a weird bug (see text in PR above) and I absolutely don't have any idea where it is coming from. Currently, this features is not needed anyways. I will add a separate PR where we can work towards fixing that bug and including AntiSymmetricEuclideanMatrix in the main branch.