rc83 commented 4 years ago

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 test passes with no errors
[ ] the source code is well documented
[ ] new functionality includes unittests
[ ] the user-manual has been updated to reflect the changes
[ ] I have installed the provided commit hook to auto-format commits (requires clang-format):

rc83 commented 4 years ago

I keep commits as breadcrumbs to easily accommodate any future change requests. I will squash them together and force-push, when approved.

mlund commented 4 years ago

Besides the failing unittest, merge at will!