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SepTop analysis notebook
- #225
#225
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IAlibay
merged 13 commits into
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OpenFreeEnergy/ExampleNotebooks:main
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OpenFreeEnergy/ExampleNotebooks:septop_analysis
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Sep 1, 2025
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SepTop analysis notebook
#225
IAlibay
merged 13 commits into
main
OpenFreeEnergy/ExampleNotebooks:main
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septop_analysis
OpenFreeEnergy/ExampleNotebooks:septop_analysis
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Commits on Aug 27, 2025
First pass at SepTop analysis notebook
hannahbaumann
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Add example result
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Big rework to match more the CLI behaviour
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Commits on Aug 28, 2025
Add dg analysis
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Use MBAR error for one repeat, remove doublicate functions
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Some cleanup
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Add some more explanations
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Add more data so people can test out the notebook
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Use Femap object instead of gather dg way
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Commits on Aug 29, 2025
fix error estimation, clean imports
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Commits on Sep 1, 2025
Apply black to notebook
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Clean up and moving things to zenodo
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black the notebook
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