The purpose of this script is to plot PES (Potential Energy Surface) plots with variety of configurations and color options. The script is platform independent meaning that you should be able to use it on any machine.

Anyone who has Python 3 and matplotlib installed should be able to use the script. After installing Python 3 use pip to install matplotlib.

pip install matplotlib

The script supports .json files at the moment. Support for excel files will be added in future.

Example input files look like:

{
  "colors": [
    "red",
    "green"
  ],
  "data": {
    "CO_(2)+EDA": [0.0, 2.0],
    "L1_(EDA)": [-7.1, -3.1],
    "TS1_(EDA)": [-5.7, -2.1],
    "L2_(EDA)": [-9.2, -3.2],
    "TS2_(EDA)": [23.6, 35.6],
    "P_(EDA)": [-9.5, -4.5]
  }
}

Note: To create subscripted text use notation prefix_(subscript)_suffix. For instance for L1_EDA the notation would be L1_(EDA). This will make it appear subscripted on the plot.

The following can be configured:

• Line width
• Line color
• Dashed line width
• Text size
• Plot style

Examples on how to configure will be given in the next section.

Provide data file to the script. Provide absolute path to a data file. That way the script will always work.

python data/data_one_route.json

This will plot with default argument.

• Configure with line width and text size.

    python data/data_one_route.json --line-width 5 --text-size 7
  

• Plot multiple routes

   python pesplot.py data/data_four_routes.json --line-width 3 --text-size 11
  

• If you need a plot without text use arguments --no-values and --no-lables

   python pesplot.py data/data_two_routes.json --line-width 10 --line-length 2 --style  classic --no-values --no-labels
  

pesplot supports different matplotlib styles. To choose a specific style use argument --style <STYLE_NAME>. To use list of style use command python pesplot.py --help and scroll to the end of the page.

This project is in its early development phase. Therefore there are some limitations to what it can do.

The limitations are:

• If data points are close to each other, it is likely that the plot will have overlapping text
• The font size does not scale as image size scales.
• Color options are provided in an input file. However it would be easier if random colors are assigned to routes on the plot.
• Json format might be hard to use for many. Excel files need to be supported.

• Drop an email to shamsi@abdullayev.net if you have feedback or would like to contribute