MOplos-MOproblems is a simple python script to plot and annotate molecular orbital energy diagrams from a csv file. It is meant to offer some improvements over alternative scripts, which may not annotate points.
Copyright (C) 2023 Samuel Smith
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
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Contents:
- MOplots_MOproblems.py is a simple python script to plot and annotate molecular orbital diagrams from a csv file.
- MTPP.csv is an example csv file generated manually from electronic structure code output. Users may choose to generate such a file manually or programmatically.
Quickstart:
- Open MOplots_MOproblems and point to your file.
- Choose between plotting simple categorical compound vs energy level, or try to use swarmplot to dodge/jitter the points to show degenerate energy levels side by side. I think the former looks better because the latter is asymmetric, and so it is enabled by default.
- Run the program. A simple loop annotates energy levels with labels from the csv. Degeneracies of up to 4 are suppported. To change how close energies recognized as degenerate levels are, you can change the parameter degen, which is in eV.