OctaDist/README_FIRST at master · rangsimanketkaew/OctaDist · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
###########################################################
OctaDist Copyright (C) 2019-2026 Rangsiman Ketkaew et al.
###########################################################

# Program Info

program_name = OctaDist (Octahedral distortion calculator)
program_version = 3.1.0
program_release = 2024

# Citation

If you use OctaDist, please cite:

```
Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J.
OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes.
Dalton Trans., 2021,50, 1086-1096. https://doi.org/10.1039/D0DT03988H
```

# Install and Run

1. Run "CheckPyModule.py" to check if your system has the python packages that required for OctaDist.

   $ python CheckPyModule.py

   If any required packages has not been installed, run command:

   $ pip install -r requirements.txt

2. Build source code

   $ python setup.py build
   $ python setup.py install
   $ python setup.py test

3. Run OctaDist - GUI

   $ octadist

4. Run OctaDist - command line

   $ octadist_cli

# Requirements

	- numpy
	- matplotlib
	- sciPy
	- rmsd
	- plotly
	- pymatgen

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

To request a feature or report a bug, please use: https://github.com/OctaDist/OctaDist/issues

# Contact

Rangsiman Ketkaew (ETH Zurich, Switzerland)
E-mail: rangsiman1993@gmail.com