-
Notifications
You must be signed in to change notification settings - Fork 49
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add trust-radius quasi-Newton optimiser #262
Conversation
@t-young31 |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
looks great to me 🚀
let me know when you'd like me to merge (or if you'd like that power!)
@t-young31 I am finished with the changes. Please could you have a look and if you don't have anymore suggestions, feel free to merge this. |
Major changes:
Minor changes:
draw_optimiser_plot()
function is added so that optimiser convergence (energy and RMS gradient) with number of iterations can be plotted_OptimiserHistory
to OptimiserHistory and subclasscollections.UserList
notlist
, so that list operations onOptimiserHistory
returns instances of the same class and not listsave_plot()
function from autode.plotting now uses figure object of matplotlib instead of calling the implicitplt.savefig()
Checklist
Change plotting for reaction profile to use axes and figure interface?