Release prep v1.6.1 #1544
Merged
Release prep v1.6.1 #1544
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…able (#1506) * update tests now that a production NAGL model is available * fix mock * clean up mocking
* Turn off minimization when we do a dry run --------- Co-authored-by: IAlibay <IAlibay@users.noreply.github.com>
* add jq code blocks * use tutorial data * news
* don't build openmm * mambaforge->miniconda for rtd * artifically small build for debugging * dont build env * just build python * add channels * add sphinx packages to env * add all non-openfe-ecosystem deps * remove shim channel * add openfe package * add everything except openmm and toolkit * add openmm * add openff-toolkit * only openff-toolkit * try openff-toolkit-base * try latest openff * everybody back in * build without openmm * build with openff-toolkit-base * bump rtd * add pip build * remove any openff-toolkit * build w/o openmm * add pip install * build everything without pip install * try no deps * try custom build * only python and pip * try openfe-toolkit-base * add temp deps for build with openff-toolkit-base * add temp deps for build with openff-toolkit-base * mock imports * dont mock with toolkit base * bump toolkit version * Revert "bump toolkit version" This reverts commit 6e3108a. * add mocks * try pinnint to toolkit-base 0.13.0, no mocks * back to >= 0.13.0 toolkit to make sure it wasn't a fluke * mock imports
* add pipe example for jq * pin to docutil 0.20 * try to avoid memory error
* try mambaforge build * Revert "try mambaforge build" This reverts commit 683e07f. * try explicit build * try removing ambertools * use the right env * just add gufe pip install back * add back openfe eco packages * mock py3dmol * add note for pip installs * fix quote * temporarily resort to SettingsBaseModel to get build * specific imports * dont use base settings placeholder
* Removing unnecessary limit on resids indices gathering
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1544 +/- ##
==========================================
- Coverage 95.24% 93.20% -2.04%
==========================================
Files 172 172
Lines 14482 14482
==========================================
- Hits 13793 13498 -295
- Misses 689 984 +295
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
* adding new branding assets * remove images * update theme branch * CantinaPurple accent * lowercase convention * updating text * remove dark mode for now * fix sidebars * fix formatting * capitalization * don't break spaces * bump ci * favicon! * whitespace :( * pin to sphinx release
Contributor
Author
|
approved by @mikemhenry offline |
Contributor
Author
|
(tests running here https://github.com/OpenFreeEnergy/openfe/actions/runs/18206273452) |
mikemhenry
approved these changes
Oct 7, 2025
|
No API break detected ✅ |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Checklist
newsentryDevelopers certificate of origin