Dans Diffraction Version 3.2

Dans_Diffraction is package to read cif files and simulate diffraction patterns, among other things.

It uses python and requires libraries numpy and matplotlib, plus tkinter if using the graphical interface.

Install stable version from PyPi:
$ python -m pip install Dans-Diffraction

Or install the latest version from GitHub:
$ pip install git+https://github.com/DanPorter/Dans_Diffraction.git

Run with command:
$ dansdiffraction
Or
$ python -i -m Dans_Diffraction

Full code documentation available at https://github.com/DanPorter/Dans_Diffraction

For comments, queries or bugs - email [email protected]

What's Changed

• Addition of pyproject.toml installation code, including dansdiffraction script
• Significant speed increase for Scatter.simulate_intensity_cut
• fix powder simulation of large cells, pointed out by Innbig in #15
• fix for matplotlib>=3.5.0 by @asteppke in #11
• enabling scaling of Tk frame by @asteppke in #12
• inter-atomic distance search by @Prestipino in #14

New Contributors

• @asteppke made their first contribution in #11

Full Changelog: v3.0...V3.2