Water slab dipoles#349

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MandyHoffmann wants to merge 20 commits intoddmms:mainfrom

MandyHoffmann:water_slab_dipoles

Commits on Jan 28, 2026

Added calc_water_slab_dipoles.py
Mandy Hoffmann
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added starting structure
Mandy Hoffmann
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Small fixes and added FF model for testing.
Mandy Julie Hoffmann
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Commits on Jan 29, 2026

Merged changes
Mandy Hoffmann
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Added good and bad for sigma metric
Mandy Julie Hoffmann
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Got analysis working
Mandy Julie Hoffmann
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Added timestamps to thermo file
Mandy Julie Hoffmann
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Added app file
Mandy Hoffmann
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App can run now
Mandy Julie Hoffmann
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Changed length of MD in calc
Mandy Hoffmann
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Merge branch 'water_slab_dipoles' of https://github.com/MandyHoffmann/ml-peg into mandy_new_benchmark
Mandy Hoffmann
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Commits on Jan 30, 2026

Drafted histogram function (one hist for each model).
Mandy Hoffmann
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Changed plot-hist to be more like plot_hist
Mandy Hoffmann
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It's actually calling the hist decorator now
Mandy Hoffmann
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Commits on Feb 4, 2026

Plots are actually visible now
Mandy Hoffmann
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Plot exists for mp0a now, D3 names removed
Mandy Hoffmann
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Hist has labels now.
Mandy Hoffmann
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Commits on Feb 5, 2026

Coloring of histogram works now
Mandy Hoffmann
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Removed bug-fixing prints
Mandy Hoffmann
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Bug fix for hist marker, remove more prints
Mandy Hoffmann
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