kinisi-2.0.5

What's Changed

• Fix formatting and update references in papers.md by @arm61 in #203
• Add new reference to ChemRvix paper by @arm61 in #204
• Add new references to papers in papers.md by @arm61 in #205
• Refactor YehHummer to use linear (D_0, slope) parameterization by @PythonFZ in #206
• Fix formatting and add new reference in papers.md by @arm61 in #207
• Add new reference to ChemRvix in papers.md by @arm61 in #208

Full Changelog: 2.0.4...2.0.5

kinisi-2.0.4

What's Changed

• Update citation details in papers.md by @arm61 in #195
• Fix formatting and add new reference in papers.md by @arm61 in #196
• Add new reference to ChemRvix in papers.md by @arm61 in #197
• Add new reference to Goldmann et al. in papers.md by @arm61 in #199
• Fix ruff linting issues in volume calculation changes by @Copilot in #201
• Volume for conductivity calculation by @BaerCMI in #198
• Add new matrix reconditioning approach. by @arm61 in #200
• Bump version to 2.0.4 by @arm61 in #202

Full Changelog: 2.0.3...2.0.4

kinisi-2.0.3

What's Changed

• add.pre-commit-config.yaml by @PythonFZ in #188
• Move from using a DataArray to a DataGroup by @arm61 in #189
• Reduce duplicate test code with centralized TEST_FILE_PATH constant by @Copilot in #191
• Remove small bug where mstd was not normalised by the number of parti… by @arm61 in #192
• Fix problem with dimensionality by @arm61 in #194

New Contributors

• @Copilot made their first contribution in #191

Full Changelog: 2.0.2...2.0.3

kinisi-2.0.2

What's Changed

• add from_ase to ConductivityAnalyzer by @PythonFZ in #172
• add from_universe to ConductivityAnalyzer by @PythonFZ in #175
• Add missing from_ase method to JumpDiffusionAnalyzer class by @Lorentyfle in #178
• Correct journal and DOI for Zills et al. reference by @arm61 in #182
• Improve documentation by @arm61 in #183
• add YehHummer finite size corrections by @PythonFZ in #181

New Contributors

• @PythonFZ made their first contribution in #172
• @Lorentyfle made their first contribution in #178

Full Changelog: 2.0.1...2.0.2

kinisi-2.0.1

What's Changed

• get_drift_indices bug fix by @Harry-Rich in #163
• Fix for multiple specie issue. by @jd15489 in #162
• allow any scipp time unit for custom dt by @Harry-Rich in #165
• Update README.md by @arm61 in #166
• Adds a fix for the DiffusionAnalyzer if only a single atoms is given. by @arm61 in #168
• Fix to the dt by @arm61 in #169
• Enhance installation.md with developer documentation link by @arm61 in #170
• Bump version number by @arm61 in #171

Full Changelog: 2.0.0...2.0.1

kinisi-2.0.0

What's Changed

• scippify Jump_diffusion broken by @Harry-Rich in #74
• Change to using time interval as the coord name by @arm61 in #75
• 'Scipp'ification of the MDAnlysis parser by @Harry-Rich in #77
• Some small fixes and changes by @arm61 in #78
• scipified the COM function _get_molecules by @Harry-Rich in #85
• Scippified Predict posterior by @Harry-Rich in #87
• Added improved method for Centre of mass calculation by @Harry-Rich in #89
• Scipp-ification of notebooks in documentation by @arm61 in #86
• Rebase from master by @arm61 in #101
• A solution to #97 by @arm61 in #106
• Fixed nan issue with correct_drift by @Harry-Rich in #104
• New version number for scipp by @arm61 in #110
• Adds tests for displacement.py by @arm61 in #107
• Improvments to CI by @BaerCMI in #115
• CI error fix by @BaerCMI in #117
• Simplification of the parsers by @arm61 in #116
• Add the Samples class by @arm61 in #120
• Fix dependencies by @arm61 in #125
• Update parser.py by @jd15489 in #128
• Added new centre of mass and scippified, add property to access coords by @Harry-Rich in #126
• Lint displacements and tests by @arm61 in #122
• Small fix by @arm61 in #134
• Added test for calc_com by @Harry-Rich in #131
• Remove some random test docs pages by @arm61 in #124
• fixed struc_coords_latt, reduced distance unit pass by @Harry-Rich in #138
• msd_da -> da, etc by @arm61 in #139
• Add ASEParser by @jd15489 in #137
• Test diffusion by @Harry-Rich in #140
• Scippification of the Arrhenius modelling by @arm61 in #133
• fixed msd issues, fixed path issue by @Harry-Rich in #144
• Remove old files by @arm61 in #145
• Scippification of the documentation by @BaerCMI in #135
• Save and loading of HDF5 files by @osoulas in #109
• Triclinic unwrapping by @jd15489 in #129
• Update papers.md by @arm61 in #149
• Fixing post sprint bugs by @arm61 in #148
• Fixed bugs by @arm61 in #152
• Coverage via a github action by @arm61 in #154
• Update papers.md by @arm61 in #158
• Remove generate_indices and change unwrapping FAQ. by @jd15489 in #159
• Docs and duecredit by @arm61 in #155
• scippification and therefore kinisi-2.0.0 by @arm61 in #111

New Contributors

• @BaerCMI made their first contribution in #115
• @osoulas made their first contribution in #109

Full Changelog: 1.1.1...2.0.0

kinisi-1.1.1

What's Changed

• Move np.product to np.prod by @arm61 in #70
• Typo in the documentation by @arm61 in #71
• Updated mcmc docs by @Harry-Rich in #73
• Update vasp_d.ipynb docs by @Harry-Rich in #79
• Raise a warning and fix to documentation with respect to units by @arm61 in #83

Full Changelog: 1.1.0...1.1.1

kinisi-1.1.0

What's Changed

• Replace the _get_matrix function. by @jd15489 in #62
• Change to using matrix conditioning by @arm61 in #60
• Support for NPT unwrapping by @jd15489 in #64
• Add MSD test to aid future development by @jd15489 in #67
• Update timestep to time interval where appropriate by @arm61 in #68

Full Changelog: 1.0.0...1.1.0

kinisi-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: 1.0.0...1.0.1

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