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Add an ABFE tutorial#203

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hannahbaumann merged 7 commits into
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abfe-tutorial
Apr 29, 2025
Merged

Add an ABFE tutorial#203
hannahbaumann merged 7 commits into
mainfrom
abfe-tutorial

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Binder 👈 Launch a binder notebook on branch OpenFreeEnergy/ExampleNotebooks/abfe-tutorial

@hannahbaumann

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It may make sense to remove the section on python API execution and analysis as people shouldn't run this in this notebook. What do others think?

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hannahbaumann commented Apr 24, 2025

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ToDo:

  • Run the example simulation and deposit the output json here.

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IAlibay commented Apr 24, 2025

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It may make sense to remove the section on python API execution and analysis as people shouldn't run this in this notebook. What do others think?

I'd keep the cell but maybe just comment it out and add some context?

Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb
@hannahbaumann hannahbaumann requested a review from jthorton April 24, 2025 14:00
Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb
Comment thread abfe_tutorial/python_tutorial.ipynb

@IAlibay IAlibay left a comment

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Couple of things, otherwise lgtm!

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Thanks for doing this, looks great!

@hannahbaumann hannahbaumann merged commit e7fb5c8 into main Apr 29, 2025
@hannahbaumann hannahbaumann deleted the abfe-tutorial branch April 29, 2025 08:27
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3 participants