5. Ranking the structures

We’ve prepared an interactive jupyter app that helps you with ranking and visualizing the structures. Use at your convenience.

5.1. Installation

To get the app please download it using the following link:

$ wget {{ "/assets/2018_EPFL_molsim/ranking.tar.gz" | absolute_url }}
$ tar -xf ranking.tar.gz

If you are working with Quantum Mobile, simply place the extracted folder inside /project/apps and it should already work.

In case you have configured AiiDA on your own computer please install additional packages:

$ pip install jupyter matplotlib bokeh plotly ase appmode
$ jupyter nbextension     enable --py --sys-prefix appmode
$ jupyter serverextension enable --py --sys-prefix appmode

5.2. Usage

To use the application please open

  • dc_group.ipynb, if you followed the quick and simple route

  • dc_wf.ipynb, if you followed the elegant and robust route

Switch to the Appmode for the convenience.

For the users of Quantum Mobile it is enough to launch “Jupyter Apps” icon on the desktop and chose corresponding notebook from the “Molsim course” app.

Once you have opened the notebook, specify the group of structures (if required) and press the “Plot” button.

We recommend to use the “bokeh” framework as it shows the corresponding structure pk once you put the cursor on top of a point.