pymbar 3.1 LTS Release

[mikemhenry]

What's New

We now support computation of bootstrapped uncertainties for MBAR free energies -- just specify n_bootstraps=n_desired_bootstraps when initializing MBAR(), where n_desired_bootstraps is the number of bootstrap iterations you'd like to run, and uncertainty_method='bootstrap' when calling getFreeEnergyDifferences().

What's Changed

• Fix for expectations of very small numbers by @mrshirts in Fix for expectations of very small numbers #441
• Noticed one bug in setlogzero commit by @mrshirts in Noticed one bug in setlogzero commit #443
• Getting CI working on the current default branch by @mikemhenry in Getting CI working on the current default branch #449
• Bootstrap uncertainties first pass by @mrshirts in Bootstrap uncertainties first pass #302
• Fix divide by zero warning in pymbar3 by @zhang-ivy in Fix divide by zero warning in pymbar3 #470
• sphinx.ext.pngmath is now sphinx.ext.imgmath by @mikemhenry in sphinx.ext.pngmath is now sphinx.ext.imgmath #471

New Contributors

• @zhang-ivy made their first contribution in Fix divide by zero warning in pymbar3 #470

Full Changelog: 3.0.7...3.1

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This discussion was created from the release pymbar 3.1 LTS Release.