Matt Thompson

Exclude data files from conda/Python packages

3

### Description This is more or less copied from https://github.com/openforcefield/openff-nagl/pull/216 Something like 80% of the size of this package (when ... packaged) is data files that are only needed for...

Make `Interchange.positions` the sole source of truth for positions/coordinates

1

i.e. make `Interchange.topology.{get|set|clear}_positions` do nothing Relates to #1282 I would like to know what @Yoshanuikabundi thinks about this idea P.S. maybe a `Interchange.coordinates` alias would be useful?

Make `Interchange.topology` read-only

2

cc: @Yoshanuikabundi are there other changes we've discussed to make things safer?

Make PACKMOL wrappers public

4

### Description Resolves #1170 ### Checklist - [ ] Add tests - [ ] Lint - [ ] Update docstrings

Improve `Interchange.combine` tests

1

**Description** Given separate force fields with separate (intended-for) ligand, protein, and water parameters, parametrize separately and combine, - [ ] Check that each component is given parameters from the expected...

**Description** This is shown in a few places but not in any centralized example Relates to #1236

`pytest.mark.slow` doesn't appear to do anything in this repo/package, and isn't used as far as I can tell. Running `pytest openff/interchange --runslow` raises an error _Originally posted by @j-wags in...

(not blocking) It took me a minute to realize that `EnergyReport.compare` will raise an error if the comparison fails, and not just return like a dict of differences. Could be...

Following the results of the [1.0 survey](https://github.com/openforcefield/openff-interchange/issues/1157), there are four minor feature additions for the 1.0 release. Other API changes may follow, to be tagged in the 1.0 milestone