kliff

kliff copied to clipboard

Update versions of tools in pre-commit config to latest versions.

github-actions[bot]

Alternative Error Functions for Loss Calculation

1

**Is your feature request related to a problem? Please describe.** It seems that KliFF natively supports only RMSE loss type functions. While users can define their own residual functions, the...

kbushick

Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5.0.0 to 5.1.0. Release notes Sourced from actions/setup-python's releases. v5.1.0 What's Changed Leveraging the raw API to retrieve the version-manifest, as it does not impose a rate...

dependabot[bot]

libdescriptor not available for macOS

1

Adding `libdescritpor` as a dependence causes CI test to fail, because it is not available for macOS for now. See https://github.com/openkim/kliff/actions/runs/8026351667 This is mainly because neither wheel or source is...

mjwen

Refactor UQ tests

6

Hi @yonatank93, in #125 I have refactored the tests to use more recent techniques in pytest to make it easier to maintain and write new tests. I've slightly tweaked the...

mjwen

`VisibleDeprecationWarning` in weight class

4

Line [177](https://github.com/openkim/kliff/blob/master/kliff/dataset/weight.py#L177) in `kliff.dataset.weight` module is giving the following error in Python > 3.9, and error in Python >3.10 ``` ValueError: setting an array element with a sequence. The requested...

ipcamit

outdated ptemcee fail tests

1

Seems nobody is maintaining `ptemcee`... and it hasn't been updated for a while. Now, it causes numpy problems: it uses `np.float`, but this is removed in the newer versions of...

mjwen

Trained LJ potential cannot reproduce DFT pressure

1

Hi Mingjian, Thank you very much for your continued support and for answering my questions. With the trained LJ coefficients for Si (sigma = 2.0629043239028659, epsilon = 1.5614870430532530) on dataset...

lnnbig

Kim model driver for analytical potential

3

Dear developer, I have a very basic question about fitting analytical potential e.g sw/bop. As a beginner I may not describing my question properly. I hope you will understand and...

Rana-Phy

How to use multiple calculators in the loss function?

3

Hello, I have a test case where I need to use multiple calculators when training an empirical potential. Specifically, I have a dataset consisting diamond silicon configurations with various lattice...

yonatank93