XRD

X-ray diffraction calculations.

NOTE

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

VXRD: Virtual X-Ray Diffraction

NOTE

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.

VXRD: JSmol

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/