Cu h2o rdf - #470

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IsaacParker30 wants to merge 23 commits into

IsaacParker30:cu-h2o-rdf

Commits on Jul 2, 2026

add core functionality
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added bulk water and ice

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fixed some comms

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sorting

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fixing liqice

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updated gitingore

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Vendor shared AML MD-analysis module in utils

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Add shared md_water_analysis orchestration module

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Add cell_to_bar decorator to shared utils/decorators.py

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Rewrite aqueous/interface analyses as thin delegating fixtures

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Revert tutorial notebook changes and drop personal gitignore entry

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Remove duplicated aml/decorators modules and stray artifact

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Switch copper_water_interface MD to janus-core NVT

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Switch bulk_water and ice MD to janus-core NVT

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Read janus trajectory in RDF/VDOS/VACF loaders

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Share water dipole extraction between copper and water_slab

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Ignore personal local change log

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Add Fraction Breakdown Candidates metric to copper_water_interface

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Enable element filtering for bulk_water, ice and copper_water_interface

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