NQCDynamics.jl
NQCDynamics.jl copied to clipboard
Add post-processing option for surface site classification
trafficstars
This PR adds an Analysis submodule HighSymmetrySites, which can be used to relate positions of adsorbates within a Periodic Cell to high-symmetry sites on the cell.
ToDo:
- [ ] Document trajectory analysis.
- [ ] Ensure API docs automatically generate properly
- [ ] Unit tests functioning