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213 forces uncertainty selection broken #215

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merged 14 commits into from
Nov 3, 2023

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Tetracarbonylnickel
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This PR fixes the forces uncertainty selection.
The ThresholdSelection now gets a new keyword dim_reduction where you can choose how you want do reduce the dimensionallety (mean or max) and along which axes you want to reduce the uncertainty. With that it is also more flexible for future uncertainty measures.

@Tetracarbonylnickel Tetracarbonylnickel linked an issue Oct 17, 2023 that may be closed by this pull request
@Tetracarbonylnickel Tetracarbonylnickel added the bug Something isn't working label Oct 17, 2023
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Looks good! I have a few comments to be addressed before merging.

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@Tetracarbonylnickel
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I included all your comments. I also had to finde some abstractions because there where to many if statements in the function.

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Small comment, if this one is resolved we can merge.

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@PythonFZ PythonFZ added the merge-after-next-release This PR should only be merged after an release was made label Nov 2, 2023
@PythonFZ PythonFZ merged commit 8a567d2 into main Nov 3, 2023
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@PythonFZ PythonFZ deleted the 213-forces_uncertainty-selection-broken branch November 3, 2023 13:20
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ThresholdSelection "forces_uncertainty" broken
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