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License: GNU General Public License v3.0
Example scripts and Jupyter notebooks that complement the code presented in our repositories.
License: GNU General Public License v3.0
Expand discussion around ASE database - minor update
The transitions states notebook is a bit overwelming. It might help to make a directory with several notebooks explaining how to do the transition state sampling. The dependence on carmm for a structure (just use original ASE code, perhaps) also needs removing.
This is a relatively high dependence as this is a good notebook to aid new starters in the group.
It'd be good to have some notebooks on:
[ ] - k-grid choices (what they are, how to test)
[ ] - solvation (example inputs, differences between MPE and MPB)
Volunteers welcomed - @hthomas0 or Andres are the obvious people to volunteer for solvation...
... as they should just be interactive notebooks. To do!
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