DXASCalc Web

DXASCalc Web calculates spectrometer properties for Dispersive X-ray Absorption Spectroscopy (DXAS), with a modern UI style inspired by EasyXASCalc.

What changed

• Added a browser-based app using Streamlit.
• Added a clean card-based light theme (muted purple/blue accents, gradient header, scientific dashboard layout).
• Preserved core Bragg and Laue optics formulas in a standalone module for app use.
• Added Render deployment config.

Run locally

python -m venv .venv
source .venv/bin/activate
pip install -r requirements.txt
streamlit run web_app.py

Then open http://localhost:8501.

Deploy to Render

1. Push this repository to GitHub.
2. In Render, create a Blueprint and point it to this repo.
3. Render will detect render.yaml and provision the web service.
4. After deploy completes, open the generated .onrender.com URL.

Manual Render settings (if not using Blueprint)

• Environment: Python
• Build command: pip install -r requirements.txt
• Start command: streamlit run web_app.py --server.port $PORT --server.address 0.0.0.0

Scientific model notes

The web app currently includes the core geometry and energy spread calculations (Bragg/Laue) from this repository's original Python workflow. The notebook-only interactive widgets and external diffraction-pattern pipeline are intentionally not required by the deployed web runtime.

Original project context

Author: Juanjuan Huang & George Sterbinsky
Copyright © 2024, UChicago Argonne, LLC