Dans Diffraction Version 3.3.2

Added Complex Neutron scattering lengths for isotopes and fix for triclinic unit cells

Date	Version	Description
26/09/24	3.3.0	Added complex neutron scattering lengths for isotopes from package periodictable. Thanks thamnos!
06/11/24	3.3.1	Fixed incorrect cell basis for triclinic cells. Added functions_lattice.py and tests. Thanks LeeRichter!
20/11/24	3.3.2	Added alternate option for neutron scattering lengths

What's Changed

• Fix a few typos in code examples by @MaxPelly in #21
• Isotope neutron scattering lengths by @DanPorter in #24
• New cell basis by @DanPorter in #26

New Contributors

• @MaxPelly made their first contribution in #21
• @DanPorter made their first contribution in #24

Full Changelog: V3.2...V3.3.2

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

Version 3.0.0

Version 3.0.0
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!

Dans_Diffraction Version 2.2

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:
$ pip install Dans-Diffraction==2.2.3

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 [email protected]

Full Changelog: v1.8.2...v2.2.3

Publication

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 [email protected]

First Release

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.
The latest version includes multi-crystal plotting and better treatment of powder patterns.
This is the first release on Github, though also available through PyPi.

Zenodo specific release

First release for publication on Zenodo
Version v1.7z is the same as v1.7