Environment Setup
To set up the environment, Docker is required. Running run.sh will build a Docker container and launch JupyterLab. You can open JupyterLab through your browser or VSCode. The default port is set to 18888.
Preparing Files
Place the CIF files and instrument parameter files in the data/cif_and_instprm directory.
Running the Demo
The demo script automatically performs Rietveld analysis every time an XYE file is generated in the data/XRD directory. The results are saved in the results directory.