Release 0.3.2

[mikemhenry]

PR for the 0.3.2 release

[mikemhenry]

If we want to make any other changes to our docs or README, this is the PR to do it, since after we merge this in, we will cut the release

[codecov-commenter]

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Additional details and impacted files

[mikemhenry]

• [x] Add list of compatible models

[mikemhenry]

I can't seem to be able to make a multi row or coloum label in markdown (and I rather not have to breakout my html) is this clear? or confusing? better ideas? This would go in the readme

👇espaloma model version	espaloma-0.3.0	espaloma-0.3.1	espaloma-0.3.2	👈 espaloma code version
espaloma-0.3.0.pt	✅	🔴	🔴
espaloma-0.3.1.pt	🔴	✅	✅
espaloma-0.3.2.pt	🔴	✅	✅

[mikemhenry]

update:

	espaloma-0.3.0 code	espaloma-0.3.1 code	espaloma-0.3.2 code
espaloma-0.3.0.pt model	✅	🔴	🔴
espaloma-0.3.1.pt model	🔴	✅	✅
espaloma-0.3.2.pt model	🔴	✅	✅

[kntkb]

Looks great! Do we want to add espaloma-0.2.x codes? Also, how about a cross (X) instead of a circle? Circles could have positive meanings, and I got slightly confused for a second. Or we could just use the check and leave not-supported as blank?

[kntkb]

one concern with the table is that if we have more models and code versions, the table will expand? trying to think if there is a better way.

[ijpulidos]

I wonder if something like the following would work?

	Code version support
espaloma-0.3.0.pt model	⚠️ up to 0.3. 0
espaloma-0.3.1.pt model	✅ latest
espaloma-0.3.2.pt model	✅ latest

EDIT: Or we could use the versions instead of the keyword latest to make it clearer and avoid having to change more things in the future.

[mikemhenry]

Sorry I meant to use ❌ so that we also don't have an issue red-green color blindness as well.

[mikemhenry]

Looks great! Do we want to add espaloma-0.2.x codes?

I can, but is espaloma-0.2.x relevant still? As in, do we want users to think about that version of the code? Our papers explain the versions used so I think that satisfies concerns about reproducibility.

[mikemhenry]

one concern with the table is that if we have more models and code versions, the table will expand? trying to think if there is a better way.

I think we only need to expand it for the same "family" of models, we could make a separate table for the 0.4.x series for example

[kntkb]

or something like this one?

Model	DOI	Supported Espaloma version	Release Date	Espaloma architecture change?
espaloma-0.3.2.pt		0.3.1, 0.3.2	Sep xx, 2023	No
espaloma-0.3.1.pt		0.3.1, 0.3.2	Jul 17, 2023	Yes
espaloma-0.3.0.pt		0.3.0	Apr 26, 2023	Yes

[mikemhenry]

I wonder if something like the following would work? Code version support espaloma-0.3.0.pt model ⚠️ up to 0.3. 0 espaloma-0.3.1.pt model ✅ latest espaloma-0.3.2.pt model ✅ latest

EDIT: Or we could use the versions instead of the keyword latest to make it clearer and avoid having to change more things in the future.

This isn't bad, I might change ⚠️ up to 0.3.0 to ⚠️ only version 0.3.0 (since I don't think 0.3.0.pt works with espaloma<0.3.0) But it is compact and communicates the same information.

Thinking more, I would still put the code versions ✅ latest (>=0.3.1) or something just to make it more clear.

[mikemhenry]

or something like this one? Model DOI Supported Espaloma version Release Date Espaloma architecture change? espaloma-0.3.2.pt 0.3.1, 0.3.2 Sep xx, 2023 No espaloma-0.3.1.pt 0.3.1, 0.3.2 Jul 17, 2023 Yes espaloma-0.3.0.pt 0.3.0 Apr 26, 2023 Yes

Oh Ken I really like this! I think that is a really good snapshot and has extra info that people are going to want to know about

[kntkb]

Took the idea from openff-forcefield. I thinks it flexible and extensible. We could add zenodo links to inform what datasets were used to train the model.

[ijpulidos]

I really like that idea, @kntkb . I would just add the ⚠️ and ✅ (or some kind of visual aid as possible). I think it helps finding the information much quicker if we do something like that.

[mikemhenry]

Okay, adding Ken's table (and some emoji). I will track down the DOIs. I will also add a note explaining that espaloma-0.3.1.pt is the same as espaloma-0.3.2.pt

[mikemhenry]

Looks like zenodo wasn't turned on for espaloma, so I will add in the DOI after we make our release (zenodo gives you a DOI when you make a release, so I will make a PR after we make the release to update the README)

[mikemhenry]

Okay this is what it is looking like now