dev-v3.0.0
User Documentation
Getting Started
Why OctaDist?
Features
Structural distortion analysis
Molecular visualizations
Tools and Utilities
Capabilities
Architectures
Distortion parameters
System requirements
Download OctaDist
Stable Version
Development Version
Release Archives
Install OctaDist
Windows
Linux
macOS
PyPI
Anaconda
Python Package
Build OctaDist
Prerequisites
Build the tarball, wheel, and egg
Compile OctaDist to EXE
Run OctaDist
Run OctaDist GUI using EXE
Run OctaDist GUI on the terminal
Run OctaDist CLI
Example Calculations
Supported File Format
Running the tests
Example 1
Example 2
Example 3
Example 4
Example 5
Example 6
Benchmarks
1. Perfect octahedral complex
2. [Fe(1-bpp)2][BF4]2 complex in low-spin state
3. [Fe(1-bpp)2][BF4]2 complex in high-spin state
4. Very distorted structure
Error and Fixing
1. OctaDist Startup Slow on Windows?
2. Missing some packages
3. MPL error
4. Cannot connect to X11 server
Modules
Program structure
Application Program Interface (API)
Source code
octadist.main
octadist.gui
octadist.cli
octadist.calc
octadist.draw
octadist.elements
octadist.linear
octadist.molecule
octadist.plane
octadist.plot
octadist.popup
octadist.projection
octadist.scripting
octadist.structure
octadist.tools
octadist.util
Development
Contribution
OctaDist Testing
Bug report
Code maintenance
Authors
License
OctaDist
Docs
»
Modules
»
octadist.calc
Edit on GitHub
octadist.calc
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v: dev-v3.0.0
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