CLI adaptive settings for charge change transformations #1053
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🚨 API breaking changes detected! 🚨 |
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1053 +/- ##
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+ Coverage 92.81% 92.83% +0.02%
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Files 134 135 +1
Lines 10003 10049 +46
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+ Hits 9284 9329 +45
- Misses 719 720 +1
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🚨 API breaking changes detected! 🚨 |
atravitz
requested changes
Dec 16, 2024
openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py
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openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py
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No API break detected ✅ |
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Fixes #1000 by adding adaptive settings based on if the transformation involves a net charge change, for the default RBFE protocol only.
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