octadist changelog

Changelog History

• v2.6.1 Changes

  August 24, 2019

  🐎 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

• v2.6.0 Changes

  June 21, 2019

  🆕 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.

• v2.5.4 Changes

  June 10, 2019

  🆕 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.

• v2.5.3 Changes

  May 20, 2019

  🆕 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

• v2.5.3-beta

  May 21, 2019

• v2.5.3-alpha

  May 20, 2019

• v2.5.2 Changes

  May 06, 2019

  🆕 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

• v2.5.1 Changes

  May 01, 2019

  🐎 Performance improvements

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

• v2.5.0 Changes

  April 27, 2019

  🆕 New features

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

• v2.4 Changes

  April 21, 2019

  🐎 Performance improvements

  • ➕ Added <D> and Zeta calculations
  • Can take multiple input files simultaneously
  • Can calculate the distortion parameters for different metal center atoms