OctaDist 3.1.0

New features:

• Users can specify the index of an atom that will be used as the reference center atom (see #28)
• Calculate the volume of the octahedron
• Export results as a text file for external software (e.g. Microsoft Excel and Google Sheets)

We would like to thank all publications that have been citing OctaDist and all users for valuable feedback, bug reports, and comments for improving the program.

Rangsiman Ketkaew (Development team leader)

OctaDist 3.0.0

New features:

• CIF is now supported. (see #22). A new parser has been implemented into octadist.io.
• A new visualizer by Plotly for drawing molecules. Our test shows that it is 10x faster than Matplotlib.
  • It supports Ball and Stick.
  • Option for choosing visualizer in a program setting.

Important change:

• molecule module has been changed to io and so octadist.molecule is deprecated from now on. So please use octadist.io instead.

Improvements:

• Mini bug fixes.
• Update documentation.

Notes:

• For Windows users, we will release a compiled executable (.exe) later. However, in the meantime, Windows users can still use v. 2.6.1 for calculations of distortion parameters.
• Single-point energy calculation using semi-empirical methods will be implemented in the beta. (experiment in nightly-build).

We would like to thank all publications having been citing OctaDist and all users for valuable feedback, bug reports, comments for improving the program.

Rangsiman Ketkaew (Development team leader)

OctaDist 3.0.0-alpha

3.0.0 is the next version of OctaDist that we plan to release by March 2021.

New features:

• CIF is now supported. (see #22).
• A new visualizer by Plotly for drawing molecules. Out test shows that it is 10x faster than Matplotlib. (experiment)
• Single-point energy calculation using semi-empirical methods will be implemented in the beta.

Improvements:

• Mini bug fixes
• Update documentation

Rangsiman

OctaDist 2.6.1

2.6.1 is a stable release of OctaDist. The users are encouraged to use this or a newer version for publications.

Performance improvements

• Fixed bugs that were uncovered in version 2.6.0
• Changed code style and make it more pythonic
• Updated docstring and corrected typos
• Updated setup.py
• Minor bug fixes

Improvements:

• Mini bug fixes
• Update documentation

We would like to thank all publications having been citing OctaDist and all users for valuable feedback, bug reports, comments for improving the program.

Rangsiman Ketkaew (Development team leader)

OctaDist 2.6.0

New features

• Command line interface (CLI)
• Scripting console for interactive code response

Performance improvements

• Fixed MPL error when calling matplotlib function
• Updated docstring
• Updated reference manual
• Updated setup.py
• Minor bug fixes.

OctaDist 2.5.4

New features

• Scripting Run as an interactive console.
• Edit input file using an external text editor.
• Other useful tools: Edit, Copy, and Paste.
• Updated docstrings of functions.
• Updated manual and example files.

Performance improvements

• Low I/O usage.
• Changed calc, draw, plot, and tools modules as classes.
• Added (and fixed bug) in iconbitmap with Base64 Icon to show logo for OctaDist on Windows.
• Added error handling in several functions and methods.
• Minor bug fixes.

OctaDist 2.5.3

New features

• Program settings
  • user-adjusted cutoff for screening atomic bond
  • 3D display configurations
• Can save coordinates and results as files
• Can call an external text editor to edit a file

Performance improvements

• Removed trivial matters
• Fixed RMSD and Jahn-Teller distortion functions
• Edited docstrings for documentation
• Fixed bugs

OctaDist 2.5.2

New features

• Identifying the type of coordination complex
• Jahn-Teller distortion parameters
• RMSD parameter
• Can check for a new version updates

Performance improvements

• Improved program GUI
• Enhanced the speed of calculation
• Changed style of docstrings
• Fixed bugs

OctaDist 2.5.1

Performance improvements

• Fixed program GUI
• Improved algorithm for computing Sigma and Theta parameters
• Added comments in code line

OctaDist 2.5.0

New features

• Find least-squares planes of a selected set of ligand atoms
• Tilting distortion parameter
• Pre-calculation of angular Jahn-Teller distortion parameter