Merge: bugfixes and improvements#481

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RagnarB83 wants to merge 24 commits intomasterfrom

Commits on Oct 28, 2025

some ML updates: create_ML_training_data now supporting xyz_files, active-learning test
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macetheory: train method device defaults to None, will use init attribute if None
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Commits on Oct 29, 2025

Commits on Oct 30, 2025

Commits on Nov 3, 2025

- boltzmann_populations: tweaks
RagnarB83
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Commits on Nov 13, 2025

Commits on Nov 20, 2025

Commits on Nov 21, 2025

Commits on Nov 27, 2025

Commits on Nov 28, 2025

fairchem theory: cleanup bugfix
RagnarB83
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Commits on Nov 30, 2025

- tblitetheory: printing energy
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Commits on Dec 1, 2025

Knarr: geodesic interpolation and TSguess can now be used together
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Commits on Dec 2, 2025

xtb interface: Fix for GFN-FF
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Commits on Dec 18, 2025