DUST

(the name: a nod to Du & Stebbins, whose 2005 model this app is built around - and, fittingly, an app about scattering "dust" of modifier cations that break a glass network apart into non-bridging oxygens.)

A desktop app (PySide6 + matplotlib) for plotting N4 (fraction of 4-coordinated boron) as a function of aluminoborosilicate glass composition, with a fully editable R'/K' formula, an editable composition table, CSV import, two independent N4 models, NBO regime classification, %NBO speciation, and full plot customization.

Quick start

git clone https://github.com/sams808/DUST.git
cd DUST
powershell -ExecutionPolicy Bypass -File install.ps1
DUST.bat

See docs/INSTALL.md for details/troubleshooting, docs/USER_GUIDE.md for a full walkthrough.

Documentation

Manual	Covers
docs/INSTALL.md	Setup, updating, running tests, troubleshooting
docs/USER_GUIDE.md	Every tab and button, typical workflows
docs/MODELS_REFERENCE.md	Full formulas, sources, and the calculation-check findings
docs/CUSTOMIZATION.md	Field-by-field reference for the R'/K' formula editor and plot appearance
docs/CSV_IMPORT.md	Data format, column auto-mapping, wt%->mol% conversion
docs/FAQ.md	Troubleshooting and common questions

What it plots

• K' vs R': K' on the y-axis, R' on the x-axis, background colored by the Dell/Du-Stebbins N4(K',R') surface, your data points overlaid (optionally colored by any numeric column, e.g. Tg or measured N4).
• N4 vs R': N4 on the y-axis, R' on the x-axis, background split into the 3 published NBO regimes (colors customizable), iso-K' guide lines, and your data points - for any combination of the 5 available N4 series (Dell/Du-Stebbins + the 4 Lu et al. 2021 variants), so you can compare what different models predict for the same glass.

Two independent N4 models

1. Dell (1983) / Du & Stebbins (2005a) - R'/K' definition is fully customizable: any oxide can be assigned as a network former (K'/R' denominator), a modifier (R' numerator), or ignored, each with its own weight - from the classic alkali/alkaline-earth borosilicate formula down to a fully custom weighting for complex multicomponent glasses. Also gives the 3-way NBO regime classification and %NBO-species speciation (Q3-Si / Q2-Si / B).
2. Lu et al. (2021) - 4 fit variants (modified DS / modified Bernstein, each whole-database or borosilicate-only), generalized multicomponent oxide weighting. N4 only, no NBO speciation.

Full formulas and the calculation-check writeup: docs/MODELS_REFERENCE.md. Short version: both source spreadsheets were checked and found correct - no calculation errors, 18 regression tests pin the reference values.

Repository layout

app.py                 entry point (splash screen + main window)
core/                  model math (dell_model.py, lu_model.py), oxide
                        reference data, CSV import (io.py) - no Qt here
gui/                   PySide6 widgets: main_window, table, plots,
                        formula_editor, small reusable widgets
tests/                 pytest regression tests against spreadsheet values
docs/                  manuals (see table above)
bib/                   source papers for both models
sample_data/           example composition CSV loaded at startup
assets/                generated logo/splash/icon (run make_logo.py)
install.ps1/update.ps1 setup scripts; both (re)write DUST.bat

Development

py -3.11 -m pytest tests/       # 18 tests, model calculations
py -3.11 make_logo.py           # regenerate assets/ after editing the logo design
py -3.11 app.py                 # run from source