Feature optimise lever #134
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…urbed parameters are re-used during a simulation, rather than continually recalculated.
…er update functions that I have been adding
…InContext` code is only used if compiled with the custom version of OpenMM that includes this function
…re_optimise_lever
…l not clear the text cache, so manual edits in the same process won't fix the problem. This was very confusing ;-) [ci skip]
…=0, as this was causing instability for the free energy simulations [ci skip]
lohedges
approved these changes
Dec 8, 2023
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This is great. I've been using this locally without issue and it seems to be working well for @mb2055's and @akalpokas's simulations too. Should help speed up the ML/MM code too.
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Changes proposed in this pull request:
Optimisations to the lambda lever to cache the results of calculating lambda parameters. This significantly speeds up the free energy simulations. Also includes the sire-specific changes that relate to the optimisation work going on in our temporary fork of OpenMM. The cmake test will only activate this if a custom version of OpenMM is detected. I am leaving it in as it will make the optimisation work easier.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@lohedges
Any additional context of information?
There's no docs or tests as this is an optimisation, so is covered by existing docs and tests.