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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Update README.md #26

Closed casv2 closed 3 years ago

casv2 commented 3 years ago

@cortner Some very very simple documentation of how to set up a basis, do a fit, and get the errors. This is essentially all I needed for the convergence testing.

I still have all the parameterisations, but all generated a long time ago when this was called PoSH. Could be a problem to run them with the name change actually. However, in principle the information above should be enough to get the size/errors and essentially all I did is add a couple of for loops doing a grid search over the parameters. Should I elaborate on this in the paper?

cortner commented 3 years ago

Hi Cas - thank you for this, but this is the wrong branch I'm afraid. main is now ACE2. I'll relink the PR to the ACE1 development branch.

cortner commented 3 years ago

actually I can't since I don't have developer rights. Can you edit the PR to merge with master or with dev-v0.8.x, either is fine. (master will eventually be deleted, but I didn't want to mess with anybody's installation...)