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scikit-learn-contrib / scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
https://scikit-matter.readthedocs.io/en/v0.2.0/
BSD 3-Clause "New" or "Revised" License
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Added warning for pcovr centering #159

Closed rosecers closed 1 year ago

rosecers commented 1 year ago

In response to #155, added a warning for pcovr centering, and a test to check for this warning.

agoscinski commented 1 year ago

Should we also then remove the addition of the mean here? https://github.com/lab-cosmo/scikit-matter/blob/7ef05ebc73e5ef016d53f3aee1069333c07a9933/skcosmo/decomposition/_pcovr.py#L615

rosecers commented 1 year ago

Thoughts on the fix I just added?