This PR makes an attempt to calculate the activation energy graph from the jumps object. I implemented it as a directed graph, but it can easily be collapsed into a undirected graph.
Hi @SCiarella @v9lgraf could you have a look at this PR and let me know if the implementation looks sensible to you? Also happy to take any other feedback you may have 😁
This PR makes an attempt to calculate the activation energy graph from the jumps object. I implemented it as a directed graph, but it can easily be collapsed into a undirected graph.
You can also get the activation energy by site:
to_graph()
takes the min and max energy:Closes #322