anthony-wang / BestPractices

Things that you should (and should not) do in your Materials Informatics research.
https://doi.org/10.1021/acs.chemmater.0c01907
MIT License
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Julia implementation using Pluto.jl notebooks #8

Closed stefanbringuier closed 3 years ago

stefanbringuier commented 3 years ago

I was curious if there is any interest in merging the Julia Pluto.jl notebooks I've been working on which replicate the python based Jupyter notebooks for this tutorial.

The purpose is to show how a practitioner could implement the same workflows using Julia based packages. The purpose of using Pluto notebooks is just for possible additional flexibility.

At the moment I have worked through tutorials 1-3 and the Julia implementation shows good agreement with similar appearance in the Pluto notebooks as the original Jupyter notebooks. I plan on refactoring the notebooks once I work through the remaining tutorials 1.

The zeroth tutorial is not needed since Julia makes use of project toml files so once the repo is cloned the user just needs to activate the julia environment within the pluto_notebooks folder.

If there is no interest, no problem.

Thanks.

1 For the neural network tutorial, Instead of using PyTorch I'm planning to use FluxML.jl

anthony-wang commented 3 years ago

Hi @stefanbringuier, I'm sorry for the delay! This looks great, a Julia implementation is for sure welcome 😃 Is this PR ready to merge as it is? Do you plan on adding the other notebooks as well, or should I review this PR as it is now?

stefanbringuier commented 3 years ago

@anthony-wang no worries for the delay.

Is this PR ready to merge as it is?

For notebooks 1-3, yes.

Do you plan on adding the other notebooks as well, or should I review this PR as it is now?

Yes, I will finish notebooks 4 and 5 soon just haven't had much time this last month.

anthony-wang commented 3 years ago

I've merged this PR as is, when you have the time to finish the rest of the notebooks, please let me know and I can merge that in a separate PR. Thanks 🙂