Disorder builder

[ColinBundschu]

This is for the disordered materials builder

[esoteric-ephemera]

Thanks! Skimmed through mostly looking for structural stuff, will take a deeper look later

Maybe a major question for you: Do you see a benefit to moving some of the Wang-Landau code to pymatgen / ase for others to use?

[Copilot]

Pull request overview

This PR introduces a “disorder” workflow across emmet-core and emmet-builders, adding schemas and builder-side drivers to train a cluster expansion on disordered tasks and run Wang–Landau sampling to produce an aggregated DisorderDoc.

Changes:

• Add new disorder-related core models (DisorderDoc, DisorderedTaskDoc, CE/WL submodels) and a ULID dependency.
• Add a new disorder builder pipeline (prototype specification, random config generation, CE training, WL kernel + sampling driver, and the build_disorder_doc entrypoint).
• Add optional disorder extras in emmet-builders for required third-party packages.

Reviewed changes

Copilot reviewed 11 out of 12 changed files in this pull request and generated 8 comments.

Show a summary per file

File	Description
emmet-core/pyproject.toml	Adds python-ulid dependency for disorder task IDs.
emmet-core/emmet/core/disorder.py	Defines disorder task/property schemas and JSON parsing updates.
emmet-builders/pyproject.toml	Adds optional disorder dependency group for CE/WL tooling.
emmet-builders/emmet/builders/disorder/disorder.py	Implements the functional builder to generate DisorderDoc from DisorderedTaskDocs.
emmet-builders/emmet/builders/disorder/train_ce.py	Adds CE training driver + metrics assembly.
emmet-builders/emmet/builders/disorder/wl_sampling.py	Adds WL block sampling driver that interfaces with the custom kernel.
emmet-builders/emmet/builders/disorder/infinite_wang_landau.py	Adds the infinite-window WL kernel implementation + checkpointing.
emmet-builders/emmet/builders/disorder/prototype_spec.py	Adds prototype parsing/building utilities for disorder workflows.
emmet-builders/emmet/builders/disorder/random_configs.py	Adds random supercell snapshot generator from integer composition maps.
emmet-builders/emmet/builders/disorder/mixture.py	Adds composition-map canonicalization and sublattice extraction helpers.
emmet-builders/emmet/builders/disorder/design_metrics.py	Adds design-matrix diagnostics used during CE training.
emmet-builders/emmet/builders/disorder/init.py	Introduces the disorder builder package namespace.

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