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updating septop analysis notebook for new results structure#306

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atravitz merged 3 commits intomainfrom
update_septop_data
Apr 28, 2026
Merged

updating septop analysis notebook for new results structure#306
atravitz merged 3 commits intomainfrom
update_septop_data

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@atravitz
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related to OpenFreeEnergy/openfe#1960

same treatment as #305, but for septop.

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Colab 👈 Launch a Colab session on branch update_septop_data

Comment thread openmm_septop/septop_analysis.ipynb
Comment thread openmm_septop/septop_analysis.ipynb
Comment thread openmm_septop/septop_analysis.ipynb
@hannahbaumann hannahbaumann self-assigned this Apr 28, 2026
@atravitz atravitz force-pushed the update_septop_data branch from 76b47cd to 20fada6 Compare April 28, 2026 16:20
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thank you @hannahbaumann for catching the discrepancies between this and gather_septop.py!

@atravitz atravitz merged commit 42f6b46 into main Apr 28, 2026
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@atravitz atravitz deleted the update_septop_data branch April 28, 2026 16:43
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2 participants