# XRD

**Repository Path**: oberon/XRD

## Basic Information

- **Project Name**: XRD
- **Description**: No description available
- **Primary Language**: Python
- **License**: MIT
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2023-10-30
- **Last Updated**: 2023-10-30

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# XRD
X-ray diffraction calculations.

### NOTE
Much of this functionality has been merged into [PyXtal](https://github.com/qzhu2017/PyXtal) (see this [tutorial notebook](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/03_pxrd.ipynb) for more information).
## VXRD: Virtual X-Ray Diffraction
### NOTE
The VXRD web app has also been merged into [PyXtal](https://github.com/qzhu2017/PyXtal) (see this [page](https://github.com/qzhu2017/PyXtal/tree/master/flask) for details).

In order to run and view VXRD locally, run the following shell commands:
```bash
$ 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:
```bash
 * 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:
```bash
$ unzip jsmol.zip ./flask/app/static/
```