SitesData contains data and functions that do not belong there

GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis

https://gemdat.readthedocs.io

Apache License 2.0

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SitesData contains data and functions that do not belong there #240

Closed v1kko closed 8 months ago

v1kko commented 8 months ago

the sitesdata does a lot of extra things that should be separate:

[x] trajectory
[x] diff_trajectory
[x] metrics
[x] all occupancy methods

These do not belong there, and might be moved, or just removed and computed directly

stefsmeets commented 8 months ago

Occupancy is fixed by #246

stefsmeets commented 8 months ago

I think the goal for addressing this issue should be to remove SitesData completely and move remaining methods to relevant neighbour classes (Jumps, Transitions, Trajectory, Structure)