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Change Log

v0.4.3 (2023/12/17)

  • Fix installing ptemcee

v0.4.2 (2023/12/16)

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

v0.4.1 (2022/10/06)

Added

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

Fixed

  • Linear regression model parameter shape
  • NN multispecies calculator to use parameters of all models

Updated

  • Documentation on installing KLIFF and dependencies

v0.4.0 (2022/04/27)

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 precommit GH action to check code format

v0.3.3 (2022/03/25)

Fixed

  • Fix neighlist (even after v0.3.2, the problem can still happen). Now neighlist is the same as kimpy

v0.3.2 (2022/03/01)

Added

  • Enable params_relation_callback() for KIM model

Fixed

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

v0.3.1 (2021/11/20)

  • 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
  • switch to furo doc theme
  • changed: compute grad of energy wrt desc in batch mode (NN calculator)
  • fix: set fingerprints_filename and load descriptor state dict when reuse fingerprints (NN calculator)

v0.3.0 (2021/08/03)

  • change license to LGPL
  • set default optimizer
  • put kimpy code in try except block
  • add state_dict for descriptors and save it together with model
  • change to use loguru for logging and allows user to set log level

v0.2.2 (2021/05/24)

  • update to be compatible with kimpy v2.0.0

v0.2.1 (2021/05/24)

  • update to be compatible with kimpy v2.0.0
  • use entry entry_points to handle command line tool
  • rename utils to devtool

v0.2.0 (2021/01/19)

  • add type hint for all codes
  • reorganize model and parameters to make it more robust
  • add more docstring for many undocumented class and functions

v0.1.7 (2020/12/20)

  • add GitHub actions to automatically deploy to PyPI
  • add a simple example to README

v0.1.5 (2020/2/13)

  • add neighborlist utility, making NN model independent on kimpy
  • add calculator to deal with multiple species for NN model
  • update dropout layer to be compatible with the pytorch 1.3

v0.1.4 (2019/8/24)

  • add support for the geodesic Levenberg-Marquardt minimization algorithm
  • add command line tool model to inquire available parameters of KIM model

v0.1.3 (2019/8/19)

  • add RMSE and Fisher information analyzers
  • allow configuration weight for ML models
  • add write optimizer state dictionary for ML models
  • combine functions generate_training_fingerprints() and generate_test_fingerprints() of descriptor to generate_fingerprints() (supporting passing mean and stdev file)
  • rewrite symmetry descriptors to share with KIM driver

v0.1.2 (2019/6/27)

  • MPI parallelization for physics-based models
  • reorganize machine learning related files
  • various bug fixes
  • API changes * class DataSet renamed to Dataset * class Calculator moved to module calculators from module calculator

v0.1.1 (2019/5/13)

  • KLIFF available from PyPI now. Using $pip install kliff to install.
  • Use SW model from the KIM website in tutorial.
  • Format code with black.

v0.1.0 (2019/3/29)

First official release, but API is not guaranteed to be stable.

  • Add more docs to {ref}reference.

v0.0.1 (2019/1/1)

Pre-release.

Change Log

v0.4.1 (2022/10/06)

Added

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

Fixed

  • Linear regression model parameter shape
  • NN multispecies calculator to use parameters of all models

Updated

  • Documentation on installing KLIFF and dependencies

v0.4.0 (2022/04/27)

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 precommit GH action to check code format

v0.3.3 (2022/03/25)

Fixed

  • Fix neighlist (even after v0.3.2, the problem can still happen). Now neighlist is the same as kimpy

v0.3.2 (2022/03/01)

Added

  • Enable params_relation_callback() for KIM model

Fixed

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

v0.3.1 (2021/11/20)

  • 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
  • switch to furo doc theme
  • changed: compute grad of energy wrt desc in batch mode (NN calculator)
  • fix: set fingerprints_filename and load descriptor state dict when reuse fingerprints (NN calculator)

v0.3.0 (2021/08/03)

  • change license to LGPL
  • set default optimizer
  • put kimpy code in try except block
  • add state_dict for descriptors and save it together with model
  • change to use loguru for logging and allows user to set log level

v0.2.2 (2021/05/24)

  • update to be compatible with kimpy v2.0.0

v0.2.1 (2021/05/24)

  • update to be compatible with kimpy v2.0.0
  • use entry entry_points to handle command line tool
  • rename utils to devtool

v0.2.0 (2021/01/19)

  • add type hint for all codes
  • reorganize model and parameters to make it more robust
  • add more docstring for many undocumented class and functions

v0.1.7 (2020/12/20)

  • add GitHub actions to automatically deploy to PyPI
  • add a simple example to README

v0.1.5 (2020/2/13)

  • add neighborlist utility, making NN model independent on kimpy
  • add calculator to deal with multiple species for NN model
  • update dropout layer to be compatible with the pytorch 1.3

v0.1.4 (2019/8/24)

  • add support for the geodesic Levenberg-Marquardt minimization algorithm
  • add command line tool model to inquire available parameters of KIM model

v0.1.3 (2019/8/19)

  • add RMSE and Fisher information analyzers
  • allow configuration weight for ML models
  • add write optimizer state dictionary for ML models
  • combine functions generate_training_fingerprints() and generate_test_fingerprints() of descriptor to generate_fingerprints() (supporting passing mean and stdev file)
  • rewrite symmetry descriptors to share with KIM driver

v0.1.2 (2019/6/27)

  • MPI parallelization for physics-based models
  • reorganize machine learning related files
  • various bug fixes
  • API changes * class DataSet renamed to Dataset * class Calculator moved to module calculators from module calculator

v0.1.1 (2019/5/13)

  • KLIFF available from PyPI now. Using $pip install kliff to install.
  • Use SW model from the KIM website in tutorial.
  • Format code with black.

v0.1.0 (2019/3/29)

First official release, but API is not guaranteed to be stable.

  • Add more docs to {ref}reference.

v0.0.1 (2019/1/1)

Pre-release.

Change Log

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

v0.4.1 (2022/10/06)

Added

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

Fixed

  • Linear regression model parameter shape
  • NN multispecies calculator to use parameters of all models

Updated

  • Documentation on installing KLIFF and dependencies

v0.4.0 (2022/04/27)

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 precommit GH action to check code format

v0.3.3 (2022/03/25)

Fixed

  • Fix neighlist (even after v0.3.2, the problem can still happen). Now neighlist is the same as kimpy

v0.3.2 (2022/03/01)

Added

  • Enable params_relation_callback() for KIM model

Fixed

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

v0.3.1 (2021/11/20)

  • 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
  • switch to furo doc theme
  • changed: compute grad of energy wrt desc in batch mode (NN calculator)
  • fix: set fingerprints_filename and load descriptor state dict when reuse fingerprints (NN calculator)

v0.3.0 (2021/08/03)

  • change license to LGPL
  • set default optimizer
  • put kimpy code in try except block
  • add state_dict for descriptors and save it together with model
  • change to use loguru for logging and allows user to set log level

v0.2.2 (2021/05/24)

  • update to be compatible with kimpy v2.0.0

v0.2.1 (2021/05/24)

  • update to be compatible with kimpy v2.0.0
  • use entry entry_points to handle command line tool
  • rename utils to devtool

v0.2.0 (2021/01/19)

  • add type hint for all codes
  • reorganize model and parameters to make it more robust
  • add more docstring for many undocumented class and functions

v0.1.7 (2020/12/20)

  • add GitHub actions to automatically deploy to PyPI
  • add a simple example to README

v0.1.5 (2020/2/13)

  • add neighborlist utility, making NN model independent on kimpy
  • add calculator to deal with multiple species for NN model
  • update dropout layer to be compatible with the pytorch 1.3

v0.1.4 (2019/8/24)

  • add support for the geodesic Levenberg-Marquardt minimization algorithm
  • add command line tool model to inquire available parameters of KIM model

v0.1.3 (2019/8/19)

  • add RMSE and Fisher information analyzers
  • allow configuration weight for ML models
  • add write optimizer state dictionary for ML models
  • combine functions generate_training_fingerprints() and generate_test_fingerprints() of descriptor to generate_fingerprints() (supporting passing mean and stdev file)
  • rewrite symmetry descriptors to share with KIM driver

v0.1.2 (2019/6/27)

  • MPI parallelization for physics-based models
  • reorganize machine learning related files
  • various bug fixes
  • API changes * class DataSet renamed to Dataset * class Calculator moved to module calculators from module calculator

v0.1.1 (2019/5/13)

  • KLIFF available from PyPI now. Using $pip install kliff to install.
  • Use SW model from the KIM website in tutorial.
  • Format code with black.

v0.1.0 (2019/3/29)

First official release, but API is not guaranteed to be stable.

  • Add more docs to {ref}reference.

v0.0.1 (2019/1/1)

Pre-release.

Change Log

v0.4.1 (2022/10/06)

Added

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

Fixed

  • Linear regression model parameter shape
  • NN multispecies calculator to use parameters of all models

Updated

  • Documentation on installing KLIFF and dependencies

v0.4.0 (2022/04/27)

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 precommit GH action to check code format

v0.3.3 (2022/03/25)

Fixed

  • Fix neighlist (even after v0.3.2, the problem can still happen). Now neighlist is the same as kimpy

v0.3.2 (2022/03/01)

Added

  • Enable params_relation_callback() for KIM model

Fixed

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

v0.3.1 (2021/11/20)

  • 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
  • switch to furo doc theme
  • changed: compute grad of energy wrt desc in batch mode (NN calculator)
  • fix: set fingerprints_filename and load descriptor state dict when reuse fingerprints (NN calculator)

v0.3.0 (2021/08/03)

  • change license to LGPL
  • set default optimizer
  • put kimpy code in try except block
  • add state_dict for descriptors and save it together with model
  • change to use loguru for logging and allows user to set log level

v0.2.2 (2021/05/24)

  • update to be compatible with kimpy v2.0.0

v0.2.1 (2021/05/24)

  • update to be compatible with kimpy v2.0.0
  • use entry entry_points to handle command line tool
  • rename utils to devtool

v0.2.0 (2021/01/19)

  • add type hint for all codes
  • reorganize model and parameters to make it more robust
  • add more docstring for many undocumented class and functions

v0.1.7 (2020/12/20)

  • add GitHub actions to automatically deploy to PyPI
  • add a simple example to README

v0.1.5 (2020/2/13)

  • add neighborlist utility, making NN model independent on kimpy
  • add calculator to deal with multiple species for NN model
  • update dropout layer to be compatible with the pytorch 1.3

v0.1.4 (2019/8/24)

  • add support for the geodesic Levenberg-Marquardt minimization algorithm
  • add command line tool model to inquire available parameters of KIM model

v0.1.3 (2019/8/19)

  • add RMSE and Fisher information analyzers
  • allow configuration weight for ML models
  • add write optimizer state dictionary for ML models
  • combine functions generate_training_fingerprints() and generate_test_fingerprints() of descriptor to generate_fingerprints() (supporting passing mean and stdev file)
  • rewrite symmetry descriptors to share with KIM driver

v0.1.2 (2019/6/27)

  • MPI parallelization for physics-based models
  • reorganize machine learning related files
  • various bug fixes
  • API changes * class DataSet renamed to Dataset * class Calculator moved to module calculators from module calculator

v0.1.1 (2019/5/13)

  • KLIFF available from PyPI now. Using $pip install kliff to install.
  • Use SW model from the KIM website in tutorial.
  • Format code with black.

v0.1.0 (2019/3/29)

First official release, but API is not guaranteed to be stable.

  • Add more docs to {ref}reference.

v0.0.1 (2019/1/1)

Pre-release.