Add LangevinDynamics move #298
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mlund
requested changes
Jul 2, 2020
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@SHervoe-Hansen @rc83: Very impressive work from both of you. I have comments mostly of cosmetic origin and we can add further testing once this first commit has been merged.
9 tasks
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I keep commits as breadcrumbs to easily accommodate any future change requests. I will squash them together and force-push, when approved. |
mlund
approved these changes
Jul 9, 2020
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Besides the failing unittest, merge at will! |
Include a minimal example of LJ fluid.
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Description
Add LangevinDynamics move including user documentation and a minimal example of a LJ fluid.
Thorough review is welcome as (i) the functionality is very new and (ii) the branch split 6 months ago hence several conflicts had to be addressed.
Other related but different fixes are also provided in separate commits, thus ‘rebase and merge’ is a good strategy for merging.
Contributes to #282.
Checklist
make testpasses with no errorsclang-format):