[FEATURE] - Visualization Tool Suite
coltonbh opened this issue · 1 comments
coltonbh commented
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 theqcop
object passed to it and then call the top level method for that object likeview.strucutre(structure: Structure)
orview.single_point(...)
, orview.optimization(...)
, etc. - Could also have a top level
view.compare(obj1, obj2)
function that does a side-by-side comparison of the two objects likeview.compare(struc1, struc2)
orview.compare(opt1, opt2)
.