Kinisi

Latest version: v1.1.1

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1.1.1

What's Changed
* Move np.product to np.prod by arm61 in https://github.com/bjmorgan/kinisi/pull/70
* Typo in the documentation by arm61 in https://github.com/bjmorgan/kinisi/pull/71
* Updated mcmc docs by Harry-Rich in https://github.com/bjmorgan/kinisi/pull/73
* Update vasp_d.ipynb docs by Harry-Rich in https://github.com/bjmorgan/kinisi/pull/79
* Raise a warning and fix to documentation with respect to units by arm61 in https://github.com/bjmorgan/kinisi/pull/83


**Full Changelog**: https://github.com/bjmorgan/kinisi/compare/1.1.0...1.1.1

1.1.0

What's Changed
* Replace the _get_matrix function. by jd15489 in https://github.com/bjmorgan/kinisi/pull/62
* Change to using matrix conditioning by arm61 in https://github.com/bjmorgan/kinisi/pull/60
* Support for NPT unwrapping by jd15489 in https://github.com/bjmorgan/kinisi/pull/64
* Add MSD test to aid future development by jd15489 in https://github.com/bjmorgan/kinisi/pull/67
* Update timestep to time interval where appropriate by arm61 in https://github.com/bjmorgan/kinisi/pull/68


**Full Changelog**: https://github.com/bjmorgan/kinisi/compare/1.0.0...1.1.0

1.0.1

This is a bug-fix release. The bug is related to triclinic cells and produced an underestimate of the mean-squared displacement and, therefore, the diffusion coefficient.

**Full Changelog**: https://github.com/bjmorgan/kinisi/compare/1.0.0...1.0.1

1.0.0

What's Changed
* Int now valid for get_indices by arm61 in https://github.com/bjmorgan/kinisi/pull/38
* Move to cov_nearest by arm61 in https://github.com/bjmorgan/kinisi/pull/48
* Add support for variance estimation using the block averaging approach. by arm61 in https://github.com/bjmorgan/kinisi/pull/49
* Unwrapping FAQ by arm61 in https://github.com/bjmorgan/kinisi/pull/50
* Change abbreviations in paper.md by zhubonan in https://github.com/bjmorgan/kinisi/pull/51
* Correct typos in paper.md by jd15489 in https://github.com/bjmorgan/kinisi/pull/53
* Faster implementation of the get_disp function by jd15489 in https://github.com/bjmorgan/kinisi/pull/54
* Adds centre of geometry and centre of mass functionality by arm61 in https://github.com/bjmorgan/kinisi/pull/47
* Cog remove history by arm61 in https://github.com/bjmorgan/kinisi/pull/56
* Fix off-by-one error for framework indices by jd15489 in https://github.com/bjmorgan/kinisi/pull/59

New Contributors
* zhubonan made their first contribution in https://github.com/bjmorgan/kinisi/pull/51
* jd15489 made their first contribution in https://github.com/bjmorgan/kinisi/pull/53

**Full Changelog**: https://github.com/bjmorgan/kinisi/compare/0.7.2...1.0.0

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.

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.

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