Support recent openfe and pymbar versions #109
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mikemhenry
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Feb 20, 2025
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Looks good! Just need to let the CI pass now (we got things a bit jammed up but it is clearing up)
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #109 +/- ##
==========================================
+ Coverage 86.79% 86.85% +0.06%
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Files 11 11
Lines 1431 1438 +7
==========================================
+ Hits 1242 1249 +7
Misses 189 189 ☔ View full report in Codecov by Sentry. |
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These changes support recent versions of openfe and pymbar. Especifically,
openfe>=1.1.0andpymbar>4.0.As far as I can tell openfe 1.1.0 changed the API so that's why I'm aiming for that one to be the minimum version we support. Especifically some of the utility changed places in latest release to date (1.3.0).
The
pymbar.barestimator now returns a dictionary.