VXRD: Virtual X-Ray Diffraction

VXRD is a web interface to visualize PyXtal's PXRD module for X-ray diffraction analysis. The web app is currently hosted at https://vxrd.physics.unlv.edu/ for general use.

To run and view the VXRD web app on your local machine, ensure PyXtal is installed (pip install pyxtal) and run the following shell commands:

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

Add the following to your .bashrc (or equivalent)

# VXRD Flask Environment Variables
export SECRET_KEY=asdf1234

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/