Skip to content

Issues: OpenFreeEnergy/openfe

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

172 Open 265 Closed
172 Open 265 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

ABFEs: example notebook
#965 opened Oct 15, 2024 by IAlibay
ABFEs: API docs
#964 opened Oct 15, 2024 by IAlibay
ABFEs: integration tests
#963 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: Protocol tests
#962 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: main Protocol
#961 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: protocol results subclass
#960 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: subclass of AFE protocol unit
#959 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: work out alchemical restraints addition from restraint factory outputs
#958 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: Boresch restraints tests
#957 opened Oct 15, 2024 by IAlibay
@IAlibay
ABFEs: Boresch restraints
#956 opened Oct 15, 2024 by IAlibay
@IAlibay
Add necessary tooling for ingesting bespokefit parameters into OpenFE
#953 opened Oct 10, 2024 by IAlibay
1
QA New Openmmtools Release
#952 opened Oct 9, 2024 by mikemhenry
Two errors in minimal redundant network with Kartograph Mapper
#948 opened Oct 2, 2024 by AntoniaRabe
3
Live testing of PyMBAR4
#946 opened Sep 30, 2024 by jameseastwood
Rename results json files to something that points out that the results have finished.
#942 opened Sep 27, 2024 by IAlibay
Create script to track performance
#939 opened Sep 24, 2024 by mikemhenry
@mikemhenry
Konnektor: Respond to reviews
#936 opened Sep 16, 2024 by jameseastwood
@RiesBen @IAlibay
Trouble reconciling results from json with openfe gather --report raw
#925 opened Aug 28, 2024 by arjun-nufc
1
Document MultiStateSampler restart / recovery messages
#921 opened Aug 21, 2024 by IAlibay
Document supported version of key software
#920 opened Aug 13, 2024 by IAlibay
Capture standard out and standard error (as well as other logs)
#919 opened Aug 13, 2024 by mikemhenry
[docs] we should point out some example(s) on how to read out the trajectories from our output files
#916 opened Aug 5, 2024 by mikemhenry
1
Add nvidia-smi step to GPU runners
#913 opened Jul 29, 2024 by IAlibay
5
[meta] Membrane support in OpenFE Protocols
#911 opened Jul 29, 2024 by IAlibay
2
Konnektor - Integration
#908 opened Jul 26, 2024 by RiesBen
@RiesBen
ProTip! Mix and match filters to narrow down what you’re looking for.