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Document that topology charges are ignored #1064

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merged 3 commits into from
Oct 16, 2024
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@mattwthompson mattwthompson commented Sep 27, 2024

@davidlmobley
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I read the updated doc strings, and I'm not sure the changes make the implications sufficiently clear for a use case like Irfan's. Should it explicitly say somewhere that in no case can isomorphic molecules end up with different charge sets?

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@mattwthompson this seems to address #1059 but not #1058 is this intended? (the fixes says 1058, the linked issue is 1059..)

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Whoops, yes, this is meant to address #1059!

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Should it explicitly say somewhere that in no case can isomorphic molecules end up with different charge sets?

Separate issue (due to my mistake) but in #1070 I'm adding an error when charge_from_molecules includes any isomorphic molecules

@mattwthompson mattwthompson added this to the 0.4 milestone Oct 11, 2024
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codecov bot commented Oct 16, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.59%. Comparing base (ea65f20) to head (ca7ded6).
Report is 5 commits behind head on develop.

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@mattwthompson mattwthompson merged commit 008aefe into develop Oct 16, 2024
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@mattwthompson mattwthompson deleted the doc-topology-charges branch October 16, 2024 18:54
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