Skip to content

Nudged Elastic Band #473

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.

Sign up for GitHub

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

Open
CompRhys wants to merge 19 commits into
base: main
Choose a base branch
from
Open

Nudged Elastic Band #473

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
19 commits
Select commit Hold shift + click to select a range
5e5140a
wip
CompRhys Feb 28, 2026
0f01593
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys Feb 28, 2026
34d83e2
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys Mar 5, 2026
25522bc
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys Apr 24, 2026
2d4dedb
lint
CompRhys Apr 24, 2026
99fffdd
wip
CompRhys Apr 24, 2026
7935023
Merge branch 'main' into feature/neb-workflow
CompRhys May 9, 2026
0f6329e
messy with group_idx. Need to reconsider design.
CompRhys May 10, 2026
58b3b8e
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys May 10, 2026
2c97889
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys May 27, 2026
816837a
add batched neb tutorial
CompRhys May 27, 2026
6e46173
clean
CompRhys May 27, 2026
3fc3f6a
fix docs
CompRhys May 27, 2026
ef461c3
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys May 29, 2026
edf9dc8
maybe address comment
CompRhys Jun 2, 2026
3e2df1f
clean
CompRhys Jun 2, 2026
61cc349
wip
CompRhys Jun 16, 2026
9854400
Merge main and address NEB PR review feedback
CompRhys Nov 12, 2026
d1cbc27
Use cached state.n_groups in fire_step
CompRhys Nov 12, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions docs/tutorials/index.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -20,3 +20,4 @@ versions of the tutorials can also be found in the `torch-sim /examples/tutorial
hybrid_swap_tutorial
metatomic_tutorial
integrator_tests_analysis
nudged_elastic_band
Loading
Loading