-
Notifications
You must be signed in to change notification settings - Fork 52
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
Implement DHS and DHS-GS methods #272
Conversation
Codecov Report
@@ Coverage Diff @@
## v1.4.0 #272 +/- ##
==========================================
+ Coverage 97.24% 97.32% +0.08%
==========================================
Files 197 203 +6
Lines 21013 22055 +1042
==========================================
+ Hits 20434 21466 +1032
- Misses 579 589 +10
Flags with carried forward coverage won't be shown. Click here to find out more.
|
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 awesome so far – thanks
(paused for the moment. hopefully I'll come back to this this evening 🌙 )
@@ -0,0 +1,497 @@ | |||
""" |
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.
No description provided.
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.
🚀
@t-young31 I decided to revert the changes to NEB peak_species, and instead put that part of the code in image pair class directly. Pls check the code once more if you want, otherwise feel free to merge the PR. Edit: The tests are failing due to one of the ones that randomly fail. The last commit was only doc change, no other changed. |
Implements Dewar-Healy-Stewart method and the hybrid DHS-GS (growing string) method. Optionally run CI-NEB from the end points of converged DHS and DHS-GS method. Also added the base classes for other bracketing methods that could be implemented in future.
Minor changes:
Checklist