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
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
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.
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
- 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.