Version 1.0.1

What's Changed

Other Changes

• Update installation docs by @mjwen in #211

Full Changelog: v1.0.0...v1.0.1

Version 1.0.0

This is a backward incompatible version update from v0.x.x to v1.x.x. The functionality of v.0.x.x is completely kept in the legacy branch. In addition, most of the functionality are kept in kliff.legacy of v1.x.x.

What's Changed

New Features 🎉

• Dataset object for v1 by @ipcamit in #135
• Fundamental changes to KIM models, transforms, and parameter classes by @ipcamit in #140
• Added complete transform module for graph generation and by @ipcamit in #153
• KIM Trainer and tests by @ipcamit in #183
• Kliff DNN torch trainer by @ipcamit in #185

Bug Fixes 🐛

• Fix tests due to function name changes by @mjwen in #156
• Order of arguments path and ase_atoms_list was switched in Dataset by @marcoscaa in #161
• Colabfit enhancments by Eric by @ipcamit in #162
• Added tests for newer modules by @ipcamit in #164

Enhancements 🛠

• Format using black 24.1.0 by @mjwen in #157
• ColabFit Changes by @EFuem in #174

Other Changes

• GitHub cache by @mjwen in #136
• Add Py3.10 by @mjwen in #138
• Kliff master v1 lightning by @ipcamit in #182
• Moved older descriptor, calculator, loss to legacy + tests fixed by @ipcamit in #186
• Documentation and minor usability fixes by @ipcamit in #204
• Kliff master v1 by @ipcamit in #206
• Merged main and v1 by @ipcamit in #207

New Contributors

• @marcoscaa made their first contribution in #161

Full Changelog: v0.4.4...v1.0.0

Version 0.4.4

What's Changed

Bug Fixes 🐛

• Fix reading/writing xyz using T/F as PBC by @mjwen in #170

Enhancements 🛠

• Deprecate travis build by @mjwen in #146
• Add codecov check for test coverage by @mjwen in #165
• Install kimpy from conda in GH actions by @mjwen in #167

Documentation 📖

• Update installation docs for dependencies by @mjwen in #148
• Simplify installation docs by @mjwen in #149

Other Changes

• Fix GH test with ptemcee by @mjwen in #145
• Update conda installation guide by @mjwen in #147
• Fix readthedoc docs build by @mjwen in #150
• Remove installing kimpy from conda in CI, it causes problem on macOS by @mjwen in #171
• Add ptemcee from yonatank93's repo as dependency by @mjwen in #193
• Refactor UQ tests by @yonatank93 in #192
• Update kim_SW_Si.ipynb by @ProfessorMiller in #202
• Debug cutoff radius update in KIM model by @dengtq in #205

New Contributors

• @ProfessorMiller made their first contribution in #202
• @dengtq made their first contribution in #205

Full Changelog: v0.4.3...v0.4.4

Version 0.4.3

What's Changed

Bug Fixes 🐛

• Fix installing ptemcee by @mjwen in #144

Full Changelog: v0.4.2...v0.4.3

Version 0.4.2

What's Changed

Enhancements 🛠

• Refactor test by @mjwen in #125
• Update the ptemcee dependency by @yonatank93 in #137
• Update GH actions to use latest conda-forge kim-api and test on macOS by @mjwen in #143

Documentation 📖

• Recreate docs building codes by @mjwen in #129

Other Changes

• Fix neighbor list bug by @mjwen in #90
• Fix _WrapperCalculator by @mjwen in #95
• Remove requirements.txt, add info in setup.py by @mjwen in #108
• Add multiple species support of LJ by @mjwen in #112
• Update CI to fix cmake version by @mjwen in #117
• WIP: Implement bootstrap by @yonatank93 in #107

Full Changelog: v0.4.1...v0.4.2

Version 0.4.1

Added

• Uncertainty quantification via MCMC (@yonatank93). New tutorial and explanation of the functionality provided in the doc. (@yonatank93)
• Issue and PR template

Fixed

• Linear regression model parameter shape (#75)
• NN multispecies calculator to use parameters of all models (#71)

Updated

• Documentation on installing KLIFF and dependences

Version 0.4.0

Added

• Add ParameterTransform class to transform parameters into a different space (e.g. log
  space) @yonatank93
• Add Weight class to set weight for energy/forces/stress. This is not backward
  compatible, which changes the signature of the residual function. Previously, in a
  residual function, the weights are passed in via the data argument, but now, its
  passed in via an instance of the Weight class. @yonatank93

Fixed

• Fix checking cutoff entry @adityakavalur
• Fix energy_residual_fn and forces_residual_fn to weigh different component

Updated

• Change to use pre-commit GH action to check code format

Version 0.3.3

Fixed

• Even after v0.3.2, the problem in #37 for 1D can still happen. Now fixed and the neighbor list is the same as that in kimpy.

Version 0.3.2

Added

• Enable params_relation_callback() for KIM model

Fixed

• Fix neighbor list segfault due to numerical error for 1D and 2D cases

Version 0.3.1

• add gpu training for NN model; set the gpu parameter of a calculator (e.g. CalculatorTorch(model, gpu=True)) to use it
• add pyproject.toml, requirements.txt, dependabot.yml to config repo
• change to use the furo theme for docs
• change to compute grad of energy wrt desc in batch mode (NN calculator)
• fix to set fingerprints_filename and load descriptor state dict when reusing fingerprints (NN calculator)