Dans-diffraction

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 [dan.porterdiamond.ac.uk](mailto:dan.porterdiamond.ac.uk)

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 https://github.com/DanPorter/Dans_Diffraction/issues/15
* fix for matplotlib>=3.5.0 by asteppke in https://github.com/DanPorter/Dans_Diffraction/pull/11
* enabling scaling of Tk frame by asteppke in https://github.com/DanPorter/Dans_Diffraction/pull/12
* inter-atomic distance search by Prestipino in https://github.com/DanPorter/Dans_Diffraction/pull/14

New Contributors
* asteppke made their first contribution in https://github.com/DanPorter/Dans_Diffraction/pull/11

**Full Changelog**: https://github.com/DanPorter/Dans_Diffraction/compare/v3.0...V3.2

Major feature update. New GUI features:
- New diffractometer mode in GUI
- updated Scattering GUI including electron and neutron wavelengths
- Unit converter, space group checker, periodic table etc.
Updates
- New ability to simulate diffractometer detectors using xtl.Scatter.detector_image()
- Correction to powder: Thanks Sergio I. Carvajal!
- Correction to x-ray dispersion sign, thanks Anuradha Vibhakar!
- Included new wavelength calculations in functions_crystallography.py
- other minor improvements

If you find any bugs or errors, please raise an Issue in GitHub or get in touch!

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

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

For comments, queries or bugs - email [dan.porterdiamond.ac.uk](mailto:dan.porterdiamond.ac.uk)

**Full Changelog**: https://github.com/DanPorter/Dans_Diffraction/compare/v1.8.2...v2.2.3

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:

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

It uses python and should work in version 2+ and 3+. Python libraries numpy, matplotlib and scipy are required, plus tkinter for gui programming.

Install from Pypi:
pip install Dans-Diffraction==1.8.2

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

For comments, queries or bugs - email dan.porterdiamond.ac.uk