pedrobcst / xerus-streamlit Goto Github PK

Work on enhacements of the UI. Beautify it.
Currently is all over the place

Currently the visualization of results are quite lacking. We only show the results of a given refinement process. Sometimes, being able to see all top K highest correlated patterns with the data can be quite useful. Do:

• Accept K as st.number_input, to see how much to be chosen
• Add the option to plot these K highest correlated patterns.
• BONUS: Would be nice if it is possible to do that before running the full analysis (Needs to change Xerus main code to allow that, or just run correlations twice?)
• BONUS 2: Show the full plot of each run? (Ie, the process of peak removal and phases found. This can also be quite useful / enlightening for parameter tuning if necessary.)

Ideally we should be able to export all the 'results' folder to zip after analysis is finished.

Filter the number of columns of the default dataframe to:

• name
• rwp
• wt
• spacegroup
• crystal system

Write updated README on how to install, set up and start the interface working.

It might be nice (after updating the main Xerus) if we could have mutlipage for:

• Simulating + Correlations only
• Launching BBO from whatever specified CIFs (Just refinement optimization interface, without the need to launch whole analysis process)
• Others?

Currently, Xerus does not provide easy access to get the plots ready.

We might have to rewrite few things from scratch, especially when data is loading:

Current TODO:

• Finish the plotting function to show Data, Background, and remove background depending on the options provided
• More to come.

When one phase is found, the dataframe does not have the colums "npos" and "n_runs". However, we are always dropping these columns, leading to error (if only one phase is found).

We should change this to just keep the columns we want instead of dropping the ones we dont want.

In correlation plot, is it possible to change the order of appealing item (phase)?

Add:

• Ability to pre-simulate the patterns and calculate correlations without need to run Analyze
• Show at analyze at which step we are (Downloading structures, Simulating, Refinement)

Export the structural results coming frm optimization

Integrate the BBO optimization to the interface

Add a way to use the interface to view old analysis results too.

Create a requriements.txt file for ease of installation or provide a premade conda enviroment file that can easily be used.

Currently used custom packages outside of the ones used by Xerus:

• streamlit-aggrid
• streamlit

Add SessionState to buttons Analyze and Initialize.

By default, the data should be automatically plotted after it is uploaded. The 'view data' button is unnecessary.

Change these inputs to form so the app is only reload when run analysis is pressed.