Skip to content
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

Pinned OpenFE version is too low #17

Open
1 task done
apayne97 opened this issue Feb 12, 2025 · 3 comments
Open
1 task done

Pinned OpenFE version is too low #17

apayne97 opened this issue Feb 12, 2025 · 3 comments
Assignees
Labels
bug Something isn't working

Comments

@apayne97
Copy link

Solution to issue cannot be found in the documentation.

  • I checked the documentation.

Issue

We're only requiring openfe version >=0.14.0; this is too low and is broken by recent changes to openfe (>1.1.0) and corresponding usage in the asapdiscovery repo (0.6.0).
Namely the update to OpenMMSolvationSettings to include a box_shape param.

https://github.com/OpenFreeEnergy/openfe/blame/v1.1.0/openfe/protocols/openmm_utils/omm_settings.py
https://github.com/OpenFreeEnergy/openfe/blame/v1.0.1/openfe/protocols/openmm_utils/omm_settings.py

I'm not sure what the protocol is for updating this but it should be a small fix.

Discovered by @chr-szogun

Installed packages

conda list

Environment info

conda info
@apayne97 apayne97 added the bug Something isn't working label Feb 12, 2025
@mikemhenry mikemhenry mentioned this issue Feb 12, 2025
5 tasks
@apayne97
Copy link
Author

Thank you @mikemhenry and @ijpulidos for your help!

@mikemhenry mikemhenry reopened this Feb 13, 2025
@mikemhenry
Copy link
Contributor

Just going to keep this open until I get the repo data patch done so I can track it!

@mikemhenry
Copy link
Contributor

We can close this when conda-forge/conda-forge-repodata-patches-feedstock#960 gets merged

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

3 participants