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ye-luo
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Mar 19, 2025
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Please add a unit test and user manual entry.
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This PR is FYI. Will close in a few days. |
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OK. When the PR reappears it would be good to see some test coverage via a unit test, a brief manual entry, and obviously the missing/problematic declaration needs fixing so that it compiles. Also, depending on when you started, check the copyright date. |
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Closing |
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Sad.. paper using will still be submitted. I have this merged in our local branch |
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Proposed changes
Add a dipole moment estimator for the batched code. Molecules only.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop