Change Log#
v0.4.3 (2023/12/17)#
Fix installing ptemcee
v0.4.2 (2023/12/16)#
Enhancements 🛠#
Refactor test by @mjwen in https://github.com/openkim/kliff/pull/125
Update the ptemcee dependency by @yonatank93 in https://github.com/openkim/kliff/pull/137
Update GH actions to use latest conda-forge kim-api and test on macOS by @mjwen in https://github.com/openkim/kliff/pull/143
Documentation 📖#
Recreate docs building codes by @mjwen in https://github.com/openkim/kliff/pull/129
Other Changes#
Fix neighbor list bug by @mjwen in https://github.com/openkim/kliff/pull/90
Fix _WrapperCalculator by @mjwen in https://github.com/openkim/kliff/pull/95
Remove requirements.txt, add info in setup.py by @mjwen in https://github.com/openkim/kliff/pull/108
Add multiple species support of LJ by @mjwen in https://github.com/openkim/kliff/pull/112
Update CI to fix cmake version by @mjwen in https://github.com/openkim/kliff/pull/117
WIP: Implement bootstrap by @yonatank93 in https://github.com/openkim/kliff/pull/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 itadd pyproject.toml, requirements.txt, dependabot.yml to config repo
switch to
furo
doc themechanged: 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 intry except
blockadd
state_dict
for descriptors and save it together with modelchange 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 toolrename
utils
todevtool
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()
andgenerate_test_fingerprints()
of descriptor togenerate_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 toDataset
* classCalculator
moved to modulecalculators
from modulecalculator
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 Package 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 itadd pyproject.toml, requirements.txt, dependabot.yml to config repo
switch to
furo
doc themechanged: 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 intry except
blockadd
state_dict
for descriptors and save it together with modelchange 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 toolrename
utils
todevtool
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()
andgenerate_test_fingerprints()
of descriptor togenerate_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 toDataset
* classCalculator
moved to modulecalculators
from modulecalculator
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 Package Reference.
v0.0.1 (2019/1/1)#
Pre-release.
Change Log#
Enhancements 🛠#
Refactor test by @mjwen in https://github.com/openkim/kliff/pull/125
Update the ptemcee dependency by @yonatank93 in https://github.com/openkim/kliff/pull/137
Update GH actions to use latest conda-forge kim-api and test on macOS by @mjwen in https://github.com/openkim/kliff/pull/143
Documentation 📖#
Recreate docs building codes by @mjwen in https://github.com/openkim/kliff/pull/129
Other Changes#
Fix neighbor list bug by @mjwen in https://github.com/openkim/kliff/pull/90
Fix _WrapperCalculator by @mjwen in https://github.com/openkim/kliff/pull/95
Remove requirements.txt, add info in setup.py by @mjwen in https://github.com/openkim/kliff/pull/108
Add multiple species support of LJ by @mjwen in https://github.com/openkim/kliff/pull/112
Update CI to fix cmake version by @mjwen in https://github.com/openkim/kliff/pull/117
WIP: Implement bootstrap by @yonatank93 in https://github.com/openkim/kliff/pull/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 itadd pyproject.toml, requirements.txt, dependabot.yml to config repo
switch to
furo
doc themechanged: 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 intry except
blockadd
state_dict
for descriptors and save it together with modelchange 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 toolrename
utils
todevtool
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()
andgenerate_test_fingerprints()
of descriptor togenerate_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 toDataset
* classCalculator
moved to modulecalculators
from modulecalculator
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 Package 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 itadd pyproject.toml, requirements.txt, dependabot.yml to config repo
switch to
furo
doc themechanged: 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 intry except
blockadd
state_dict
for descriptors and save it together with modelchange 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 toolrename
utils
todevtool
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()
andgenerate_test_fingerprints()
of descriptor togenerate_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 toDataset
* classCalculator
moved to modulecalculators
from modulecalculator
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 Package Reference.
v0.0.1 (2019/1/1)#
Pre-release.