Calculator State #961
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Calculator State #961
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…cause of symmetries.
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Lets wait for JuliaMolSim/AtomsCalculators.jl#11 and see where this settles. BTW: It's a bit weird your PRs always show these millions of commits if you only add a few things. Any idea what that could be ? |
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Yes, I know why there are so many commits: What is done in this PR (and in the other ones I submitted) is part of a cross-package effort. What I mean is that the PR in So things evolve in parallel and create a back and forth commit cascade before the final PR is settled. |
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This introduces state updating in the calculator.
See this PR in GeometryOptimization.jl for a detailed discussion of why this is needed.