Aqueous Iron Chloride Oxidation States#360

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PKourtis wants to merge 21 commits intoddmms:mainfrom

PKourtis:oxidation_states_clean

Commits on Mar 12, 2026

Initial ox_state calc directory

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Test calc script for aqueous iron chloride MD

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Core setup of Fe_oxidation_states benchmarks - fix to remove unecessary data files

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Fix metrics, highlight ref on the plots, fix analysis, add rdf calculation function - edited to remove unecessary data files

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Apply suggestion from @ElliottKasoar

PKourtis
and
ElliottKasoar
committed
Applied PR suggestion on highighted_range for the plot scatter decorator and edited the analysis script accordingly

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Revert pyproject.toml to upstream version

Panos Kourtis (PGR)
authored and
ElliottKasoar
committed
Fixup
ElliottKasoar
committed
Cleaned up model declaration in the app.py

PKourtis
authored and
ElliottKasoar
committed
Each model has its own directory within outputs and the rdf tests get skipped if the MD trajs are not present

PKourtis
authored and
ElliottKasoar
committed
Updated metrics level of theory to Experimental

PKourtis
authored and
ElliottKasoar
committed
Updated analysis to match outputs/model_name data directory pattern

PKourtis
authored and
ElliottKasoar
committed
Added download from S3 bucket function for the input data

PKourtis
authored and
ElliottKasoar
committed
Added yes/no units

PKourtis
authored and
ElliottKasoar
committed
Fixed plot_scatter highlighted range title and plot title mixup

PKourtis
authored and
ElliottKasoar
committed
Download MD starting structures from S3 bucket and save outputs in the form of outputs / model / {salt}-traj.extxyz

PKourtis
authored and
ElliottKasoar
committed
Added model name to the scatter title

PKourtis
authored and
ElliottKasoar
committed
Apply pre-commit
ElliottKasoar
committed
Delete calc data
ElliottKasoar
committed
Remove output files
ElliottKasoar
committed
Add docs link
ElliottKasoar
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Aqueous Iron Chloride Oxidation States#360

Aqueous Iron Chloride Oxidation States#360
PKourtis wants to merge 21 commits intoddmms:mainfrom
PKourtis:oxidation_states_clean

Commits on Mar 12, 2026

Initial ox_state calc directory

Test calc script for aqueous iron chloride MD

Core setup of Fe_oxidation_states benchmarks - fix to remove unecessary data files

Fix metrics, highlight ref on the plots, fix analysis, add rdf calculation function - edited to remove unecessary data files

Apply suggestion from @ElliottKasoar

Applied PR suggestion on highighted_range for the plot scatter decorator and edited the analysis script accordingly

Revert pyproject.toml to upstream version

Fixup

Cleaned up model declaration in the app.py

Each model has its own directory within outputs and the rdf tests get skipped if the MD trajs are not present

Updated metrics level of theory to Experimental

Updated analysis to match outputs/model_name data directory pattern

Added download from S3 bucket function for the input data

Added yes/no units

Fixed plot_scatter highlighted range title and plot title mixup

Download MD starting structures from S3 bucket and save outputs in the form of outputs / model / {salt}-traj.extxyz

Added model name to the scatter title

Apply pre-commit

Delete calc data

Remove output files

Add docs link