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yury-lysogorskiy wants to merge 4 commits into
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Dev#34
yury-lysogorskiy wants to merge 4 commits into
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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

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By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

Yury Lysogorskiy added 4 commits July 6, 2026 16:07
…xport tooling.

Introduce a GMM-based per-atom uncertainty quantification (UQ) package with build/predict/select/info/diagnostics CLIs, an elastic streaming data pipeline with sharded-dataset support, multi-worker/multi-GPU training helpers, a standalone LAMMPS Kokkos weight exporter, a fit dashboard, plus tests and docs.
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