Add finer-grained "canary" tests

[j-wags]

What if we separated [the canary] workflow out into a few steps? These would be executed in serial; each one that passes a step is dropped from the list passed through to another, and instead held in a list of problem mols to be passed to a specific exception
1. Parametrize it (should catch Molecule 3)
2. Energy minimize (may catch Molecules 2 and/or 4)
3. Run ~10 ps of vanilla MD (ditto above)
4. Run ~10 ps of HMR (propyne, likely more molecules in the future)
This would give some more granularity to the failure. Again, this could scope creep itself out of here, or not, depending on our view.

Originally posted by @mattwthompson in #27 (comment)