Skip to content

Issues: luigibonati/mlcolvar

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

13 Open 57 Closed
13 Open 57 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Add utils for computing and plotting deltaGs enhancement New feature or request
#150 opened Jul 11, 2024 by EnricoTrizio
@luigibonati @EnricoTrizio
Add link to latest doc to readme documentation Improvements or additions to documentation
#149 opened Jul 11, 2024 by EnricoTrizio
@EnricoTrizio
Missing transform tutorials documentation Improvements or additions to documentation
#148 opened Jun 14, 2024 by EnricoTrizio
@EnricoTrizio
Remove underscore in activation functions question Further information is requested
#136 opened May 21, 2024 by EnricoTrizio
CI tests running on MacOS-13 and not MacOS-latest enhancement New feature or request
#130 opened May 6, 2024 by EnricoTrizio
I am having a set of features which includes RMSD, RMSF, SASA, (x,y,z) co-ordinates, RoG, Avg H-Bonds formed over the simulation in a seperate set of dataframes.
#127 opened Apr 13, 2024 by vishnuthumpudi
1
Can not compile some models to torchscripts with torch verion 2. good first issue Good for newcomers
#126 opened Apr 11, 2024 by jintuzhang
1
1
Distinguish training_step from evaluate_loss for better inheritance? enhancement New feature or request
#73 opened May 25, 2023 by luigibonati
Preprocessing variables not defined as buffers of model bug Something isn't working enhancement New feature or request
#68 opened May 22, 2023 by EnricoTrizio
Move all test to test folder + pytest parametrization documentation Improvements or additions to documentation
#67 opened May 22, 2023 by EnricoTrizio
2
Issues in reduced rank algorithm for TICA bug Something isn't working
#54 opened Apr 26, 2023 by luigibonati
3
possible to apply for per-atom descriptors? enhancement New feature or request
#24 opened Feb 10, 2023 by thangckt
3
[tica] parallelize search for time lagged configurations enhancement New feature or request
#10 opened Feb 14, 2022 by luigibonati
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.