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Add uv environment for tutorial notebooks - #2

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jameskermode wants to merge 3 commits into
ACEsuit:gpmlfffrom
jameskermode:fix/uv-notebook-environment
Open

jameskermode wants to merge 3 commits into
ACEsuit:gpmlfffrom
jameskermode:fix/uv-notebook-environment

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@jameskermode

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Summary

  • add a repository-wide pyproject.toml and uv.lock covering dependencies used across the tutorials
  • keep notebook install cells available for Colab while skipping them in managed local environments
  • update notebook code for current MACE, ASE, Janus, and radial embedding APIs
  • add portable XTB/tblite handling and the missing T04 fine-tuning support modules

Validation

  • uv lock --check
  • uv pip check (187 installed packages compatible)
  • notebook schema validation for all 24 discovered notebook files
  • controlled execution of all 10 canonical tutorial notebooks

Training, long molecular dynamics, downloads, geometry optimization, NEB, and destructive cells were skipped during controlled execution.

@jameskermode

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Full end-to-end validation completed for T01_MACE_Practice_I.ipynb on Apple Silicon using the uv-managed environment. All 27 code cells executed successfully in 488.3 seconds, including MACE training/evaluation, XTB comparison, both 2,000-step MACE MD runs, RDF analysis, and visualization cells.

The initial unrestricted run exposed a PyTorch/OpenMP deadlock. Commit da5514c adds the validated Apple Silicon thread guard; the complete rerun then passed with no error outputs.

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