OctaDist supports both a graphical user interface (GUI) and a command line interface (CLI).
Run OctaDist GUI using EXE¶
If you have a standalone executable (.exe) of OctaDist GUI on your system,
run OctaDist by double-clicking the
.exe file as if you open other program.
OctaDist can take time to launch the application, usually 5 - 10 seconds. However, if the program does not start, please restart your system and run it again.
Run OctaDist GUI on the terminal¶
Moreover, OctaDist can be called on the terminal such as
Terminal as long as it is added to environment variable, like this:
Run OctaDist CLI¶
You can execute command-line OctaDist interface by typing
octadist_cli on the terminal.
If it is executed without argument, the help docs will show by default.
(py37) user@Linux:~$ octadist_cli # output usage: octadist_cli [-h] [-v] [-a] [-c] [-g] [-i INPUT] [-o] [-s OUTPUT] [--par PARAMETER [PARAMETER ...]] [--show MOL [MOL ...]] Octahedral Distortion Calculator: A tool for computing octahedral distortion parameters in coordination complex. For more details, please visit https://github.com/OctaDist/OctaDist. optional arguments: -h, --help show this help message and exit -v, --version show program's version number and exit -a, --about show program info -c, --cite show how to cite OctaDist -g, --gui launch OctaDist GUI (this option is the same as 'octadist' command -i INPUT, --inp INPUT input structure in .xyz format -o, --out show formatted output summary -s OUTPUT, --save OUTPUT save formatted output to text file, please specify name of OUTPUT file without '.txt' extension --par PARAMETER [PARAMETER ...] select which the parameter (zeta, delta, sigma, theta) to show --show MOL [MOL ...] show atomic symbol (atom) and atomic coordinate (coord) of octahedral structure Rangsiman Ketkaew Updated on 2021 E-mail: firstname.lastname@example.org
Using OctaDist to calculate the distortion of structure can be done as follows:
# Compute parameters octadist_cli -i INPUT.xyz # Compute parameters and show formatted output octadist_cli -i INPUT.xyz -o # Compute parameters and save output as file octadist_cli -i INPUT.xyz -s OUTPUT
On Windows, you can check whether OctaDist is added to environment
variables by using
For Linux and macOS, use
which command instead:
type -P "octadist" && echo "It's in path" || echo "It's not in path"