openfe
openfe copied to clipboard
Add box vector fix to AFE base
Checklist
- [ ] Added a
newsentry
Developers certificate of origin
- [ ] I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.
Codecov Report
:x: Patch coverage is 66.66667% with 2 lines in your changes missing coverage. Please review.
:white_check_mark: Project coverage is 92.73%. Comparing base (0bd14c7) to head (9cbf7aa).
:warning: Report is 274 commits behind head on main.
| Files with missing lines | Patch % | Lines |
|---|---|---|
| openfe/protocols/openmm_afe/base.py | 66.66% | 2 Missing :warning: |
Additional details and impacted files
@@ Coverage Diff @@
## main #1275 +/- ##
==========================================
- Coverage 94.34% 92.73% -1.62%
==========================================
Files 141 141
Lines 10858 10858
==========================================
- Hits 10244 10069 -175
- Misses 614 789 +175
| Flag | Coverage Δ | |
|---|---|---|
| fast-tests | 92.73% <66.66%> (?) |
|
| slow-tests | ? |
Flags with carried forward coverage won't be shown. Click here to find out more.
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
:rocket: New features to boost your workflow:
- :snowflake: Test Analytics: Detect flaky tests, report on failures, and find test suite problems.
I am testing this branch and it has so far completely resolved the problem I was facing (https://github.com/OpenFreeEnergy/openfe/discussions/1259)
So far it has been 6 successful ASFE calculations with default settings.
I am testing this branch and it has so far completely resolved the problem I was facing (#1259)
So far it has been 6 successful ASFE calculations with default settings.
Amazing, thanks so much for testing this out!
No API break detected ✅
Forgot to add a new entry, will follow up.