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Add timeout to minimiser and fix constraint asymmetry bug #59

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merged 2 commits into from
Oct 11, 2024

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This PR fixes the long-standing constraint asymmetry bug by reinitialising the context when lambda is updated following the creation of a dynamics object. I've also added support for the new timeout option in the Sire minimiser to avoid long hangs.

@lohedges lohedges added bug Something isn't working enhancement New feature or request labels Oct 11, 2024
@lohedges lohedges merged commit d8aa2d4 into main Oct 11, 2024
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@lohedges lohedges deleted the feature_timeout branch October 11, 2024 16:23
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