Spatial Disorder Framework Manipulation
(working title)
Basic functionality to deconstruct (metal-organic) frameworks into building blocks, manipulate structures and extract finite molecular clusters.
See the notebook for a limited tutorial.
template
- what for nonperiodic structures?
cluster
- allow option to focus on elements?
- some easy way to define templates
modify
- fix dangling bond problem
- modification reorders blocks, so that repeated identical function calls (swapping blocks) will have a different effect every time..
tools
- duplicated code
tests
- where are they