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).
coltonbh
commented
3 months ago
Add many of the visualization helper functions I'm currently building to a
.vizmodule. Install it withpip install 'qcio[viz]'and then have an API like this:I think having a suite of tools that makes visualizing results returned in
qcioformat 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
vizbut perhaps vision, lens, focus, insight, view, or something like that.Other Implementation Ideas
view.view(...)function that can introspect theqcopobject passed to it and then call the top level method for that object likeview.strucutre(structure: Structure)orview.single_point(...), orview.optimization(...), etc.view.compare(obj1, obj2)function that does a side-by-side comparison of the two objects likeview.compare(struc1, struc2)orview.compare(opt1, opt2).