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hannahbaumann
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Feb 6, 2026
hannahbaumann
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Feb 6, 2026
jthorton
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Feb 10, 2026
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use a consistent type for the dataset it seems to interchange nc.Dataset and netCDF4.Dataset.
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Changed this!
jthorton
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Feb 10, 2026
src/openfe_analysis/rmsd.py
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| ) -> dict[str, list[float]]: | ||
| """Generate structural analysis of RBFE simulation | ||
| """ | ||
| Compute structural RMSD-based metrics for a multistate RBFE simulation. |
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Just checking this is correct and it only works on RBFEs and not ABFEs as well?
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It should also work for ABFE so I changed this to BFE.
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