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ACEsuit / ACEpotentials.jl

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
MIT License
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WIP: Long tutorial #225

Open wcwitt opened 1 month ago

wcwitt commented 1 month ago

Long overdue to add my long tutorial from last year (https://github.com/wcwitt/ACEpotentials-Tutorial) to the documentation. For now I'm just starting the process ... trying to remember how the docs build works.

wcwitt commented 1 month ago

Need to pause work on this until #227 is resolved.

cortner commented 1 month ago

I can help starting next week.

cortner commented 1 month ago

Should your tutorial from last year maybe be added to the v0.6 branch? And then we update it for the 0.8 branch within the next 1-2 weeks in parallel with retiring ACE1 and ACE1x and registering 0.8?

wcwitt commented 1 month ago

Can do whatever you prefer. It was originally a notebook and I used an auto-converter to make it more Literate-like. My immediate goal is just to get it running in that form

cortner commented 1 month ago

I think it does not make sense adding this tutorial to 0.8-dev until ACE1 is removed from this branch and then the tutorial must be (minimally) updated anyhow. But ACE1 = 0.6 branch won't die immediately I think, so if you are keen to bring the tutorial into ACEpotentials in it's current form, then I think the 0.6 branch is the natural target.

Whether you want to invest that time I'm not sure - this is up to you obviously.

wcwitt commented 1 month ago

I've changed the base branch for now.

cortner commented 3 weeks ago

What's the situation with this PR? Should we try to still fix this?

wcwitt commented 3 weeks ago

We can act on this once there is a decision on v0.6 vs v0.8 for next week's tutorial.

cortner commented 3 weeks ago

Ok - hopefully tonight. I think Im very close