OFF-EP 0005

[mattwthompson]

Resolves #29

[j-wags]

I approve this OFF EP as written. Thanks for your careful work proposing and drafting this change, @mattwthompson!

[davidlmobley]

Approved! However, please make minor grammatical fixes/clarifications as noted.

[davidlmobley]

Not sure this is grammatically correct; should it be "to the less ambiguous new version, which would read" or something? It depends on what you mean here and i find it at least confusing and possibly not grammatically correct.

[mattwthompson]

I'm more or less trying to say how the toolkit will/should handle up-conversions of this snippet, which I'm pretty sure is the only one that's out in the wild. I can see I was being a little ambiguous in thinking about the in-memory representation where simply saying what is should look like post up-conversion would be simpler.

[jchodera]

I still think it's a mistake to leave fixing the other issues identified in #29 (comment) to a future 0.5, since it will mean that we have to write code that upconverts 0.3 to both 0.4 and to 0.5, and 0.4 to 0.5 (where PME would be renamed to more accurately reflect the fact that this tag has nothing to do with PME but in fact indicates Ewald with a specified boundary condition is the correct reference method).

Is the plan to immediately propose the 0.5 version with the appropriate naming convention changes (e.g. PME -> Ewald3D-ConductingBoundary) and keyword changes (method -> periodic_potential), along with the extensions to specify specific reaction field functional forms and keywords? What's the plan here?

[davidlmobley]

@jchodera I think Matt is open to alternate proposals, but unless there ARE alternate proposals, we have to move forward with what we have, since we clearly need to resolve the present ambiguity. What do you propose instead?

[jchodera]

What do you propose instead?

#34

[mattwthompson]

It appears #34 has the momentum (which I am excited about!) so I'll close this now. Can revisit if anything changes.