Add aflow and update lammps to stable 2 aug2023 update1

[ilia-nikiforov-umn]

Fixes #7 by adding an AFLOW installation as well as prerequisite Python packages (spglib, crystal-genome-util)

LAMMPS is updated to 2 Aug2023 update1, primarily to get access to type labels functionality allowing special-purpose bonded models and tests to run

Added a testing step to the github workflow and changed the workflow to trigger on every push -- too much?

[brendonwaters]

The changes to the existing KDP look reasonable, and the new tests will help ensure that nothing breaks going forward.

I was on the fence about publishing a new release every time there's a push, but I suppose the purpose of the KDP is to replicate the pipeline environment in a container, so when that changes we do want those changes to be immediately reflected in the current release. Especially if you keep experimental changes in the devel branch it should be fine.

[ilia-nikiforov-umn]

Oh, sorry if it wasn't clear, it's not publishing a new release, just running the tests and running a dry run of the build on pushes! It was already doing this on PRs. Releases are still only manually triggered. Now that I write this out, I don't know why I was worried about it being "too much", I don't think we can run out of Github Actions allotment or anything like that.

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On Wed, Dec 20, 2023 at 10:05 AM brendonwaters ***@***.***> wrote: ***@***.**** approved this pull request. The changes to the existing KDP look reasonable, and the new tests will help ensure that nothing breaks going forward. I was on the fence about publishing a new release every time there's a push, but I suppose the purpose of the KDP is to replicate the pipeline environment in a container, so when that changes we do want those changes to be immediately reflected in the current release. Especially if you keep experimental changes in the devel branch it should be fine. — Reply to this email directly, view it on GitHub <#10 (review)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AS2TGGF3E6LACFLSEE4RZZDYKMEE7AVCNFSM6AAAAABA35LHRCVHI2DSMVQWIX3LMV43YUDVNRWFEZLROVSXG5CSMV3GSZLXHMYTOOJRGIZDOMJXGY> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[dskarls]

Left a few comments/questions but this all looks good. I wish we could somehow break the image building & testing off from the actual image release stuff but I don't remember well enough how to do that, particularly w.r.t. the GHA cache. Probably not worth worrying about.

It seems that GHA is still unlimited for public repos, so you can trigger this on each push if you want. Just bear in mind that it may take over 20min to run (mostly due to building LAMMPS) since it uses dual-core runners.