Jupyter is a web-based Python programming environment. The WebMO administrator can add additonal Python programs by placing them in the /REST/templates directory. These demonstration programs are available from the Jupyter link in the navigation panel on the View Results page.

Thermochemistry: use computed energy and frequencies to calculate and graph internal energy and C vib as a function of temperature from a frequency job.Orbital diagram: graph orbital energy levels from a molecular orbital job.Geometry convergence: graph convergence of energy and rms geometry change from an optimization job.Coordinate scan: graph coordinate scan energies as a function of geometry change.Print results: display available job results in formatted JSON.

Several demonstration programs are provided within WebMO to illustrate this capability: The REST-JSON interface documentation describes how to make REST requests to WebMO from Python. Although this can be done from any programming language with http communication capabilities, Python is widely available, very popular, and particularly convenient for this purpose. Results from WebMO calculations can be acessed programmatically view the REST interface.

Jupyter mathematica