Have get_charge_array fail when virtual sites are present#1255
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mattwthompson merged 2 commits intomainfrom Jul 10, 2025
Merged
Have get_charge_array fail when virtual sites are present#1255mattwthompson merged 2 commits intomainfrom
get_charge_array fail when virtual sites are present#1255mattwthompson merged 2 commits intomainfrom
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1255 +/- ##
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Coverage 93.85% 93.85%
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Files 72 72
Lines 6232 6233 +1
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+ Hits 5849 5850 +1
Misses 383 383 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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mattwthompson
commented
Jul 9, 2025
| if include_virtual_sites: | ||
| raise NotImplementedError("Not yet implemented with virtual sites") | ||
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|
||
| if VirtualSiteKey in {type(key) for key in self.key_map}: |
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This level of the object hierarchy doesn't "know" about what's in a VirtualSiteHandler, if there is one present, but I don't think there's a way for virtual sites to meaningfully have charges without this key
j-wags
approved these changes
Jul 9, 2025
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Description
Fixes #1254
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