coltonbh/qcio

[FEATURE] - Visualization Tool Suite

coltonbh opened this issue · 1 comments

Add many of the visualization helper functions I'm currently building to a .viz module. Install it with pip install 'qcio[viz]' and then have an API like this:

from qcio import viz

viz.optimization(prog_output.results)
viz.structure(my_structure)
viz.structure_side_by_side(struc1, struc2)
...

I think having a suite of tools that makes visualizing results returned in qcio format makes the data structures really valuable. The visualizations don't have to be perfect because people can always build custom visualizations, but having default visualizations that give nice displays of key results and calculations would be a great time saver.

Don't like viz but perhaps vision, lens, focus, insight, view, or something like that.

Other Implementation Ideas

  • Could have a top level view.view(...) function that can introspect the qcop object passed to it and then call the top level method for that object like view.strucutre(structure: Structure) or view.single_point(...), or view.optimization(...), etc.
  • Could also have a top level view.compare(obj1, obj2) function that does a side-by-side comparison of the two objects like view.compare(struc1, struc2) or view.compare(opt1, opt2).

Done with #42