Let the force field resolve the partial charge assignment - #2152
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No API break detected ✅ Griffe output |
jthorton
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Aug 12, 2026
| if force_field is not None: | ||
| ff = ForceField(force_field) | ||
| if "ToolkitAM1BCC" in ff.registered_parameter_handlers: | ||
| ff.deregister_parameter_handler("ToolkitAM1BCC") |
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If the user has 2.3.0 this will apply NAGL charges as the force field defines but might not be what the user wants if they expect am1bcc
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #2152 +/- ##
==========================================
- Coverage 95.14% 90.44% -4.70%
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Files 213 213
Lines 20916 20927 +11
==========================================
- Hits 19900 18927 -973
- Misses 1016 2000 +984
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Fixes #2116, #2117
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newsentry, or the changes are not user-facing.pre-commit.ci autofix.Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).
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