Docker images for v2

[JacksonBurns]

This PR:

• add automatic building of PyPI and Docker images back to the CI, which we had forgotten to add during the initial release of v2
• updates the usage docs to be more helpful and concise
• updates the dockerfile to avoid installing gpu pytorch when the container only runs cpu

I have already built and pushed a v2.0.0 image manually to Dockerhub. In the future we will have builds continuously made - when we want to do a release we just pull the built image, tag it, and push it back.

[kevingreenman]

@JacksonBurns thanks for the PR! I just have a couple questions before we merge

[JacksonBurns]

ugh.

the latest macos runners (the apple silicon ones) dont support the default DDP strategy in lightning and are not accessible from our runners which causes errors when lightning attempts to use it when accelerators="auto".

@kevingreenman I guess we should resolve the test failures in a separate PR before this one.

[kevingreenman]

did this just change today? I thought all the tests were passing earlier today

[JacksonBurns]

Yeah this only just changed, the CI is failing now too: https://github.com/chemprop/chemprop/actions/runs/8845256777

[JacksonBurns]

It was probably torch 2.3, which just came out: https://pytorch.org/blog/pytorch2-3/

[JacksonBurns]

finally found someone else reporting the error: https://discuss.pytorch.org/t/mps-back-end-out-of-memory-on-github-action/189773/2

pytorch knows about it and has closed the issue tracking it: pytorch/pytorch#111449 (comment)

and yet this issue remains open showing that this is not resolved: actions/runner-images#9254

solution is to not run on the latest macos... sad

[JacksonBurns]

@kevingreenman switching back to macos13 which uses intel chips works. If you are ok with this we can merge as-is to get CI passing and re-open #776 to track adding apple silicon runners back

[kevingreenman]

@JacksonBurns that sounds good to me. It looks like the status checks are still showing the macos-latest tests as being expected/required, but if I click on "Details" to see the more in-depth status of any of the tests, it shows that everything is complete, and macos-latest is not present on that page. Are these still showing up on this PR because they were required when the PR was opened (or maybe because they're required in the target branch)? If so, I think we can use the "bypass branch protections" option.

[JacksonBurns]

yes, the branch protection still expects macos latest. With your approval here, I have now changed this rule to instead look for macos13 and you should be able to merge this normally.

[kevingreenman]

thanks!