mala-project / mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
https://mala-project.github.io/mala/
BSD 3-Clause "New" or "Revised" License
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Align LDOS vectors to a reference #574

Open timcallow opened 1 month ago

timcallow commented 1 month ago

Aligns a set of LDOS vectors to a reference. Optionally, the LDOS vectors can also be truncated from the left and right. This makes learning easier when the LDOS vectors become non-zero at different points, and/or are truncated (due to finite number of bands) at different points, such as when different mass densities are considered.

Remaining tasks need to be done or at least discussed before merging:

timcallow commented 1 month ago

Marking this as ready for review now. Some comments:

franzpoeschel commented 3 weeks ago
  • Or one person (@RandomDefaultUser or @franzpoeschel) is responsible for implementing this functionality when required?

I'll take a stab at it once I find the time. Feel free to merge before that, this can also go in separately.