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Tutorial for membrane RBFE calculation#286

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atravitz merged 21 commits intomainfrom
membrane_tutorial
Apr 24, 2026
Merged

Tutorial for membrane RBFE calculation#286
atravitz merged 21 commits intomainfrom
membrane_tutorial

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@hannahbaumann
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github-actions Bot commented Feb 6, 2026

Colab 👈 Launch a Colab session on branch membrane_tutorial

@hannahbaumann hannahbaumann changed the title Add tutorial for membrane RBFE calculation [ WIP ] Add tutorial for membrane RBFE calculation Feb 6, 2026
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
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Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
Comment thread membranes/rbfe_membrane_protein.ipynb
@hannahbaumann hannahbaumann changed the title [ WIP ] Add tutorial for membrane RBFE calculation Tutorial for membrane RBFE calculation Feb 25, 2026
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Just the two cells to remove and a link to the docs then please merge this looks great!

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Can't merge as-is because the environment file is pointing to unreleased versions of openfe and gufe.

Comment thread membranes/rbfe_membrane_protein.ipynb
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IAlibay commented Mar 6, 2026

The "notes" sections could be a little bit more visually striking if we used error and warning boxes. I'll open a PR targetting this one with some of these changes.

Comment thread membranes/rbfe_membrane_protein.ipynb
@hannahbaumann hannahbaumann requested a review from IAlibay April 10, 2026 13:55
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This looks great!

@IAlibay IAlibay assigned atravitz and unassigned jthorton Apr 17, 2026
@atravitz atravitz self-requested a review April 17, 2026 21:21
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this is ready to go, but I'm putting a block on it so we have to bump to openfe v1.11 before merging.

edit: we should cut a release of this notebook before releasing openfe v1.11, so that this notebook is included.

@atravitz atravitz closed this Apr 23, 2026
@atravitz atravitz reopened this Apr 23, 2026
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@hannahbaumann I added a commit with a note about the CLI support here. Also I see that the CLI is failing on the abfe and septop analysis notebooks, but theyre passing on main. I can look into that further tomorrow.

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Thanks @atravitz ! It looks like the tests are failing because we need to update the test data after the changes. Let me know if I should do that or if you want to do it!

@atravitz atravitz merged commit 1656eaa into main Apr 24, 2026
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@atravitz atravitz deleted the membrane_tutorial branch April 24, 2026 17:03
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4 participants