scikit-matter

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From discussion in PR #179: We have a doc linter, but no formatter for the doc rst files (like black for code) . But all existing formatter are not so...

agoscinski

From docs it is not super clear that sample selection works analogously to feature selection

2

We have even in the examples a section `Feature and Sample Selection`, but no example notebook. https://scikit-matter.readthedocs.io/en/latest/tutorials.html

agoscinski

rosecers

Feature Request: batched approach to PCov based selectors.

1

For applications, in which reconstructing the modified Gram matrix at each selection step is not practical, it would be great to have the option of selecting batches of features/samples at...

eae32

For the purpose of selecting samples for the construction of a ML potential trained on energy as well as force information, it would likely be beneficial to include force information...

eae32

Bump the action-dependencies group with 2 updates

3

Bumps the action-dependencies group with 2 updates: [actions/checkout](https://github.com/actions/checkout) and [actions/setup-python](https://github.com/actions/setup-python). Updates `actions/checkout` from 3 to 4 Release notes Sourced from actions/checkout's releases. v4.0.0 What's Changed Update default runtime to node20...

dependabot[bot]

Remove optional ase dependency

2

The new ase release break some example notebooks. The ase dependency comes from one roy dataset (see https://github.com/scikit-learn-contrib/scikit-matter/blob/bc76938d481fe41a7279b5d79ce07ae6671924e5/src/skmatter/datasets/_base.py#L121) and can easily removed as dependency by just storing the arrays inside...

agoscinski

Getting rid of most scikit-learn warnings Contributor (creator of PR) checklist ------------------------------------- - [ ] Tests updated (for new features and bugfixes)? - [ ] Documentation updated (for new features)?...

cajchristian

This workflow avoids nasty work by hand of uploading to PyPI and creating the Github release. Contributor (creator of PR) checklist ------------------------------------- - [ ] Tests updated (for new features...

PicoCentauri

Fixes #237 Reopening of #238 Adding fixes for updates with scikit-learn and scipy. Scikit-learn's estimator checks will fail when `validate_data` is not used. These fixes will pass scikit-learn's estimator checks...

PicoCentauri