uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
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MAST generated xml graphical overview of the workflow #390

Open henry-wu opened 10 years ago

henry-wu commented 10 years ago

Currently the user inputs are done completely with text. A good thing to have would be to generate a graphical version of all of the user's inputs on initial MAST run (mast -i).

The recipe template describes the workflow parent/child relationships with indent spacing, connect ingredients with (parenthesis), and allows looping with {begin}/{end} and . The ingredients in the inputs specify what is required for each calculation to run, what settings should be used for each calculation, and how to pass on completed calculation.

All of these information are in text form, and requires some knowledge of the MAST input format as well as cross referencing between the ingredients and the recipe to understand.

A more visual format would help a user see whether or not they've set up the correct workflow, and possibly making the inputs easier to debug. It would also be a good selling point for MAST.

I think some output in xml could be the simplest thing to do and could possibly look quite nice, though I don't quite know how easy that would be to do. I'm imagining a parent/child flowchart tree (with all the components from the personalized recipe), each box would represent a specific calculation with click-to-expand links which detail the specific calculation settings and specific parent/child relations.

Like I said, I'm not too sure how easy this would be to implement, though it seems like the main issue would be to:

1) get all the information into ordered xml. 2) have some way to display that xml as a workflow tree with a good graphical style.

I'm suggesting xml, but maybe other things can work better. Please suggest if you have any ideas.

henry-wu commented 10 years ago

Maybe outputting as html5 could also work. Using some form of flowchart layout and taking advantage of the

and

tags to show/hide content without needing java.

cmgtam commented 9 years ago

Changing to enhancement level 2. Improper indentation can lead to strange results in recipes, which are difficult to track down.