Oliver Beckstein

Ok, try it.

How should this work? Should we just use *watermodel* as equivalent to *solventmodel*?

Or would it be better to fail when *watermodel* is encountered?

Given that we are still on 0.x and not API stable, I am going to close and we won't fix it.

Yes, we can tackle when everything else is working.

Don't know off the top of my head but PROPKA 3 can deal with ligands and they are probably indicated by HETATM entries.

> Unfortunately it looks like quite a few things have changed such that backwards compatibility won't work (one particular case is that using 3.2's propka.input.read_parameter_file doesn't work with NamedStream, and...

In general what you say sounds like an excellent plan.

Yes, I'll cut a 1.1.0 release #29 with what we have now and then it's onwards and upwards. You can always do a PR against PROPKA and I can review...

We can install the propka git in the CI and just move forward. We'll make a 1.1.1 release when we have a corresponding propka release. (It's a patch-level increase because...