Add box resizing to MD integrators #234
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@mphoward this is a working implementation of box resizing for LangevinDynamics. It is throwing a ton of errors on the unit tests, but I'm not sure how polished vs hacky we want this to be for now. Let me know how you'd like to proceed! |
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Found a small issue where there was no check on whether a barostat was set before applying the barostat logic. This caused an error when This seems to be running well in the test case discussed. Ready for a review whenever you get a chance next week, @mphoward ! |
mphoward
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mphoward
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Thanks Levi, this looks great! I had some small comments.
In order to fix the issue with the unit tests, can you add the barostat argument to RunLangevinDynamics for the other simulation methods? If you put it in their constructors, they will be able to take it when they are constructed, and then they can just do nothing with it for the time being. I think that will allow everything to pass.
Make barostat to be last argument. Check that barostat has at most two Extents.
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@mphoward I think this is all good and ready for use! |
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