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Advanced Topics

  • Workflow Internals

    A detailed walk-through of FindMuonWorkChain: how each step works, what context variables are used, and how to debug a stuck workflow.

    Workflow internals

  • Machine-Learning Features (experimental)

    MLIP pre-relaxation with ML_pre_relax, the FineTuningWorkChain, and the ActiveLearningWorkChain.

    Warning

    These features are experimental and subject to change without notice.

    ML features