[mattwthompson]

Closes #198 (picked up for free)
Closes #199

Most of the way to #148 but not quite

[codecov-commenter]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 82.06%. Comparing base (fd5acd8) to head (ac81b28).

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #207   +/-   ##
=======================================
  Coverage   82.06%   82.06%           
=======================================
  Files          59       59           
  Lines        5313     5313           
=======================================
  Hits         4360     4360           
  Misses        953      953           

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[mattwthompson]

I'm probably missing something obvious, but I'm not getting any actual parameter updates with this code as-is, i.e.

$ diff examples/mvp/EPOCH_0/current_force_field.offxml examples/mvp/EPOCH_1/current_force_field.offxml | wc -l
       0