Add unyt to foyer?

[mikemhenry]

Lets use this issue to discuss adding unyt to foyer. What is the use case for it? If mbuild does the writing and unit conversions, then maybe we don't need it? Or we can use it to annotate values stored in memory post xml parsing.

[mattwthompson]

I tend to be opposed to including units here; I would rather have an implicit assumed unit set that is actually explicit, i.e. foyer is verbose in telling you which units it's assuming an XML has.

What is the use case for it?

I guess if somebody really wants to have units in kcal? But I think it's reasonable to expect users to follow a defined set of details. Maybe it's better to have standardization to one set of units.

Or we can use it to annotate values stored in memory

The limitation here is that the Forcefield object doesn't really do much in memory, i.e. it's not designed to be tinkered with at the level of individual details. I don't think it's possible to ask "what's the sigma of this atomtype" without going through some internal functions

[mikemhenry]

Sounds like we don't have a real use case for it, but lets keep this open for now... If at the end of this meeting no one has one, we can close it