This script parses .csv files produced by the high-throughput LMTO package and automatically produces easily readable & aesthetically pleasing plots ready for publication, posters or presentations. Run the plotter.py file and input the directory to either: a folder (titled with the composition/structure) or a folder (that can be any name) of folders (titled with the composition/structure).

The plotter so far can generate density of states, bandstructure and COHP plots for LMTO. The software is also very easily changeable to adjust axes, titles, etc.

The current README.md serves as a tutorial and documentation - last update June 21, 2025

The code is designed for interactive use without the need to write any code.

Copy each line into your command-line applications. The code needs (i) a path to the directory with either: a folder with the calculation outputs (titled with the respective composition/structure) or a folder (that can be any name) of folders of structures (titled with the respective composition/structure) with the calculation outputs.

$ git clone https://github.com/EmilJaffal/High-throughput-LMTO-plotter
$ cd High-throughput-LMTO-plotter
$ pip install -r requirements.txt
$ python plotter.py

Once the code is executed using python plotter.py, the following prompt will appear, asking you to input a path:

Would you like to process a folder of different structures? (y/n): y

You may then choose either a folder containing the DOS, COHP and/or bandstructure .csv outputs of a single structure or a folder filled with them.

Would you like to process a folder of different structures? (y/n): y

Selecting y only if it is a directory containing multiple folders of calculation outputs, and n if it is a single folder.

Choose an option for all folders: 1. Plot DOS, 2. Plot band structure, 3. Plot COHP, 4. Plot all of the above:

and you're left with:

Processing folder: /Users/emiljaffal/documents/github/High-throughput-LMTO-plotter/Folder_with_lots_of_structures/Mg3Sb2-1406602
Plot saved to: /Users/emiljaffal/documents/github/High-throughput-LMTO-plotter/Folder_with_lots_of_structures/Mg3Sb2-1406602/Mg3Sb2-1406602_DOS.png
Plot saved to: /Users/emiljaffal/documents/github/High-throughput-LMTO-plotter/Folder_with_lots_of_structures/Mg3Sb2-1406602/Mg3Sb2-1406602_DOS_noE.png
Plot saved to: /Users/emiljaffal/documents/github/High-throughput-LMTO-plotter/Folder_with_lots_of_structures/Mg3Sb2-1406602/Mg3Sb2_bandstructure.png
Plot saved to: /Users/emiljaffal/documents/github/High-throughput-LMTO-plotter/Folder_with_lots_of_structures/Mg3Sb2-1406602/Mg3Sb2_COHP.png

teehee tnx!

$ git clone https://github.com/EmilJaffal/High-throughput-LMTO-plotter
$ cd High-throughput-LMTO-plotter
$ pip install -r requirements.txt
$ python plotter.py

• Emil Jaffal
• Balaranjan Selvaratnam
• Anton Oliynyk

• If you have any issues or questions, please feel free to reach out or leave an issue.