Cu h2o rdf

[IsaacParker30]

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Summary

Add's benchmarks for copper-water interface [rdfs,vdos,vacf,dipole fluctuations] and for water/ice [rdfs,vdos,vacf]

Linked issue

Resolves #299 #300

Progress

• Calculations
• Analysis
• Application
• Documentation
• Currently using loaded AIMD trajectory in s3 bucket, so quite big in that regard.

Testing

Tested on mace-mp-0b3, orb-v3-consv-inf-omat

New decorators/callbacks

Have added new call backs, mainly to make interactive pdf score plots.

[joehart2001]

Thanks for the pr @IsaacParker30 @xradvincula, excited to get these metrics in for everyone to use.

Initial thoughts:

• could we add the AML package as a dependency so we don't need the aml.py script, or is this adapted/impr from AML? anyways, we can remove the two additional copies of it
• are the decorator files copies of each other? we could also help you get this into the main decorator script if needed
• can use janus for MD like Mandy added in PR Water slab dipoles #349 (direct link to line). @ElliottKasoar could help out if you have any questions about this.

code cleanup:

• rebase
• get the latest version of main's uv.lock (unless we add aml as a dependcy in the pyproject.toml`
• remove: changes to the notebook tutorial, et --soft HEAD~1‎

[alinelena]

@joehart2001 is aml still maintained? I know we used in a previous life, @ElliottKasoar can you see what is missing and add them in janus post-processing if aml is not working...