Add Al-Zn-Cu-Mg metallurgy regression benchmark and metrics

[daniel-sintef]

This pull request introduces a new "Alloy Metallurgy" benchmark suite, focused on multi-property regression tests for Al-Cu-Mg-Zn alloys, into the documentation, analysis, and app layers. It provides a new user guide section, metrics definitions, test helpers, app configuration, and data for this benchmark, and integrates it into the existing benchmarking infrastructure.

Alloy Metallurgy Benchmark Integration

Documentation and User Guide

• Added a new user guide section, alloy_metallurgy.rst, describing the scope, data provenance, and initial implementation of the Al-Zn-Cu-Mg regression benchmark for metallic alloys. Also registered this benchmark in the main benchmarks index. [1] [2]

Benchmark Metrics and Data

• Introduced metrics.yml for the new benchmark, specifying error metrics (formation energy, volume, lattice constants, beta angle, solute-solute binding, and elastic properties) with thresholds, units, and tooltips.
• Added a metrics results table in JSON format for the new benchmark, including metric definitions, tooltips, thresholds, and sample results.

App and Analysis Code

• Implemented a new Dash app (app_alzncumg_regression.py) for visualizing and interacting with the Al-Zn-Cu-Mg regression benchmark, including plot and structure display, and dynamic callback registration based on available metrics.
• Added a YAML configuration for the new benchmark in the app registry.

Testing and Infrastructure

• Added comprehensive test helpers and unit tests for the analysis of the new benchmark, covering data loading, metric calculation, and optional metrics/plots.
• Updated the model selection logic in build_table_wrapper to use the current models list, ensuring correct model display for new benchmarks.

[joehart2001]

please add the required docs sections, see: e.g. https://ddmms.github.io/ml-peg/user_guide/benchmarks/surfaces.html

we're mainly missing metrics and computational cost

[daniel-sintef]

ok that sounds good thanks for taking a look! <sorry I forgot to put it into 'draft mode' first>

[joehart2001]

no worries!

[joehart2001]

Sorry i forgot to press comment on this:
Thanks for the PR @daniel-sintef ! some initial things:

• ive uploaded your data to the s3 bucket so youll be able to download it with:

    oqmd_path = (                                                                                                                
        download_s3_data(                                                                                                        
            key="inputs/alloy_metallurgy/alzncumg_regression/alzncumg_regression.zip",                                           
            filename="alzncumg_regression.zip",                                                                                  
        )                                                                                                                        
        / "alzncumg_regression"                                                                                                  
        / "structures"                                                                                                           
        / "OQMD-Dumps"                                                                                                           
    )    

• i think you may have missed runnign the pre-commit, you'll need to mkae sure you've installed it and then you can run it
• i dont think we need the changes to: decorators.py, cli.py, models.yml, .gitignore and uv.lock? if you require additional packages, then please update the pyproject.toml, otherwise we can leave out the uv.lock changes
• thank you for providing outputs/ and data/, but i will run some tests myself so we can remove this from the PR. do you have a reccomendation for testing? e.g. parameters to alter just so i can run it quickly?

[daniel-sintef]

Hey can you also add the "AIIDA_339739" and "AIIDA_481617" structures? I need them for the theta & theta'' structures? Thanks!

[daniel-sintef]

OK other than the "AIIDA_339739" and "AIIDA_481617", which should be accessed by the S3 zip once they are added to alzncumg_regression/structures/special/ in the zip (see my earlier comment). I think its ready for you to take another look. Tests take about 5 minutes to run if you use mace-small (I think).