XRD

X-ray diffraction calculations.

Much of this functionality has been merged into PyXtal (see this tutorial notebook for more information).

VXRD: Virtual X-Ray Diffraction

The VXRD web app has also been merged into PyXtal (see this page for details).

In order to run and view VXRD locally, run the following shell commands:

$ cd XRD
$ pip install -r requirements.txt
$ cd ./flask
$ flask run

It's important to rerun pip install -r requirements.txt if this repository has been updated in case there are any new dependencies.

If everything is setup correctly, you should see the following output:

 * Serving Flask app "vxrd.py"
 * ...
 * Running on http://127.0.0.1:5000/ (Press CTRL+C to quit)

Then, open your web browser and enter the following URL: http://localhost:5000/

When finished, press CTRL+C in your terminal to shutdown the web-app.

In order to see the 3D structure visualized with JSmol, you'll need to unzip jsmol.zip into the following directory:

$ unzip jsmol.zip ./flask/app/static/