kinisi-1.0.0

What's Changed

• Int now valid for get_indices by @arm61 in #38
• Move to cov_nearest by @arm61 in #48
• Add support for variance estimation using the block averaging approach. by @arm61 in #49
• Unwrapping FAQ by @arm61 in #50
• Change abbreviations in paper.md by @zhubonan in #51
• Correct typos in paper.md by @jd15489 in #53
• Faster implementation of the get_disp function by @jd15489 in #54
• Adds centre of geometry and centre of mass functionality by @arm61 in #47
• Cog remove history by @arm61 in #56
• Fix off-by-one error for framework indices by @jd15489 in #59

New Contributors

• @zhubonan made their first contribution in #51
• @jd15489 made their first contribution in #53

Full Changelog: 0.7.2...1.0.0

kinisi-0.7.2

Changes

• @arm61 Revert the posterior predictive use for the extrapolation, as it is not possible given there is no known uncertainty in the extrapolated value.

kinisi-0.7.1

Changes

• @arm61 Support for the posterior predictive of the MSD distribution.
• @arm61 Start using uravu version 1.3.0 which supports the posterior predictive of the Relationship object. This is used to extrapolate the diffusion at a given temperature for the StandardArrhenius and SuperArrhenius objects.

kinisi-0.7.0

Changes

• @arm61 - An argument has been added to the diffusion method. It is now necessary to pass the first time interval (in kinisi units of picoseconds) that should be used in the diffusion analysis. This should be greater than the start of the diffusive regime.
• @alexsquires - Support for ASE objects has been added.
• @alexsquires - Improvements to the saving and loading .hdf file functionality.
• @arm61 - Documentation improvements.

kinisi-0.6.5

Changes

• Bug fixes

kinisi-0.6.4

Changes

• Bug fixes

kinisi-0.6.3

Changes

• The scaled variance is now used to estimate the variance of the mean-squared displacement. Bootstrapping can still be used to find the distribution of the MSD with the bootstrap=True flag

kinisi-0.6.2

Changes

• Large improvements to documentation
• Moving to using the pyproject.toml
• Changing 'non-overlapping' to 'multi-origin'

kinisi-0.6.1

Changes

• Remove rogue print statement in Bootstrap method
• Improvements to documentation

kinisi-0.6.0

Changes

• Reverting to using all samples but with the minimum number of non-overlapping samples.