remove MDSynthesis dependency
orbeckst opened this issue · comments
The propkatraj.py script uses MDSynthesis. Should we retain this dependency or make it more bare-bones?
@dotsdl , have you got an opinion?
@orbeckst in general we should shy away from MDS as a dependency, and I think this can almost certainly be written to get away with that. This "library" started as a code dump, and writing things in terms of MDS objects made the initial implementation easier. Hacking on it now.
Ok, it seems easy enough to pass in a universe. ... basically we could use the new analysis class and be done. (AnalysisFromFunction() or similar decorator magic might work.)
Just returning the dataframe is also cleaner than saving them somewhere in a cryptic datreant leaf (which I haven't explicitly documented...).
If you tell me what you want to do or just push a PR I can also hack on it, e.g., work on docs or example notebook.
Removed all usage of Sims in 260c305. The get_propka function now takes a Universe and returns a DataFrame.