ConvergenceOccurred?
Issue #38
resolved
Currently with training only energies, ConvergenceOccured is true if both energyconverged and maxresidconverged happens.
How do we want to extend it to forces? Two ways can be used:
1- energyconverged and forceconverged as before.
2- energyconverged, maxenergyresidconverged, forceconverged, and maxforceresidconverged.
Which way would you suggest to proceed?
Comments (2)
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repo owner -
reporter - changed status to resolved
Good idea! I added a similar convergence keyword in the commit 5644c7b. Of course, instead of SSR we have rmse.
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I think we need to figure out a way to have the user able to cleanly specify which of these they want to be active. For example some users may only want to set a max force residual and don't care about energies.
I am not looking at the code right now, but a possibility is the user gives a dictionary of convergence criteria, something like:
Any values they don't supply are assumed to be
None
. What do you think?