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Run minimize_energy! until gradient fully converges #333

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merged 6 commits into from
Nov 14, 2024
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@kbarros kbarros commented Nov 14, 2024

Resolves #286. The important observation is that Optim.jl accepts NaN values for f_reltol and f_abstol. With these set, Optim.jl will continue to optimize even after the objective function f has fully converged.

@kbarros kbarros merged commit e6216f7 into main Nov 14, 2024
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@kbarros kbarros deleted the min-converge branch November 14, 2024 16:00
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Better detect convergence of minimize_energy! for large systems
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