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openkim
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kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
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Fix neighbor list bug
#90
mjwen
closed
1 year ago
0
Bump numpy from 1.23.3 to 1.23.5
#89
dependabot[bot]
closed
1 year ago
1
Bump pybind11 from 2.10.0 to 2.10.1
#88
dependabot[bot]
closed
1 year ago
1
Bump scipy from 1.9.1 to 1.9.3
#87
dependabot[bot]
closed
1 year ago
0
Bump numpy from 1.23.3 to 1.23.4
#86
dependabot[bot]
closed
1 year ago
1
Auto-update pre-commit hooks
#85
github-actions[bot]
closed
1 year ago
0
Remove `pybind11` from from install_requires
#84
mjwen
opened
1 year ago
0
Bump scipy from 1.9.1 to 1.9.2
#83
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 4.2.0 to 4.3.0
#82
dependabot[bot]
closed
1 year ago
1
Tests fail: cannot import name 'neighlist' from partially initialized module 'kliff.neighbor'
#81
yurivict
opened
1 year ago
1
kimpy is missing from install_requires
#80
yurivict
opened
1 year ago
0
RMSE analyzer bug
#79
michaelmacisaac
opened
1 year ago
1
Model training with cross validation
#78
michaelmacisaac
opened
1 year ago
1
Increased Descriptor selection
#77
michaelmacisaac
opened
1 year ago
1
Feature request: Parallelization of Model Creation
#76
adityakavalur
opened
1 year ago
4
Fix linear regrssion model parameter shape
#75
mjwen
closed
1 year ago
0
Torch save and load functions
#74
adityakavalur
closed
1 year ago
4
Bump monty from 2022.4.26 to 2022.9.9
#73
dependabot[bot]
closed
1 year ago
0
Bump numpy from 1.23.1 to 1.23.3
#72
dependabot[bot]
closed
1 year ago
0
Issue with .create() method when recreating SiC NN example
#71
michaelmacisaac
opened
2 years ago
9
Auto-update pre-commit hooks
#70
github-actions[bot]
closed
1 year ago
0
Bump scipy from 1.9.0 to 1.9.1
#69
dependabot[bot]
closed
1 year ago
0
Bump numpy from 1.23.1 to 1.23.2
#68
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 4.1.0 to 4.2.0
#67
dependabot[bot]
closed
1 year ago
0
Fixing uq pool
#66
yonatank93
closed
2 years ago
7
Bump scipy from 1.8.1 to 1.9.0
#65
dependabot[bot]
closed
2 years ago
0
Fix bug if the weight needs configuration's identifier
#64
yonatank93
closed
2 years ago
1
Bump pybind11 from 2.9.2 to 2.10.0
#63
dependabot[bot]
closed
2 years ago
0
I got error when passing in multiprocessing pool to `kliff.uq.MCMC`
#62
yonatank93
closed
2 years ago
4
Bump numpy from 1.22.4 to 1.23.1
#61
dependabot[bot]
closed
2 years ago
0
Bump actions/setup-python from 3 to 4.1.0
#60
dependabot[bot]
closed
2 years ago
0
Bump numpy from 1.22.4 to 1.23.0
#59
dependabot[bot]
closed
2 years ago
1
Auto-update pre-commit hooks
#58
github-actions[bot]
closed
2 years ago
0
Bump actions/setup-python from 3 to 4
#57
dependabot[bot]
closed
2 years ago
1
Incompatible Kim-Api and Kimpy
#56
Rana-Phy
closed
2 years ago
5
WIP: Implementing MCMC sampling to KLIFF
#55
yonatank93
closed
2 years ago
8
Bump numpy from 1.22.3 to 1.22.4
#54
dependabot[bot]
closed
2 years ago
0
Bump scipy from 1.8.0 to 1.8.1
#53
dependabot[bot]
closed
2 years ago
0
Bump monty from 2022.3.12 to 2022.4.26
#52
dependabot[bot]
closed
2 years ago
0
Bump peter-evans/create-pull-request from 3 to 4
#51
dependabot[bot]
closed
2 years ago
0
Auto-update pre-commit hooks
#50
github-actions[bot]
closed
2 years ago
0
Script to extract DFT data
#49
Rana-Phy
closed
2 years ago
5
WIP: Adding weight information to KLIFF
#48
yonatank93
closed
2 years ago
14
Setting cutoff to a particular value
#47
adityakavalur
closed
2 years ago
1
Bump pybind11 from 2.9.1 to 2.9.2
#46
dependabot[bot]
closed
2 years ago
0
How to write the SiC trained model to a KIM model in your example?
#45
ChesterCs-thu
opened
2 years ago
8
Add an example for parameter transformation
#44
yonatank93
closed
2 years ago
1
Segmentation fault due to division by zero in helper funciton `coords_to_index` in neighbor module
#43
ipcamit
closed
2 years ago
2
Fix to the parameter transformation functionality
#42
yonatank93
closed
2 years ago
7
Bump numpy from 1.22.2 to 1.22.3
#41
dependabot[bot]
closed
2 years ago
0
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