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:
Jupyterlab icon download#
When viewing WebMO results, one can invoke a JupyterLab session that download job results and perform subsequent calculations and/or display graphical analysis. WebMO Enterprise includes a built-in interface to JupyterLab. JupyterLab is web-based, so all interaction is done through a web-browser. An increasingly popular Python environment is JupyterLab, which includes both Python and a notebook interface, so that programs and explanatory comments can exist within one interactive document. Python typically needs to be installed on a user's local computer as a programming language, from which it can be accessed in a terminal session or through a Integrated Programming Environment (IDE). Jobs may also be submitted to WebMO from Python. To simplify this process, a Python Interface for WebMO has been written that allows user, job, result information to be retrieved.
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 via a REST-JSON interface.
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