Add new atom types to RMG to avoid atomtype error during dataset generation #2378
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sevyharris
approved these changes
Mar 2, 2023
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@hwpang I have rebased with the latest changes to the CI. The same unit tests should fail and all that will need to be changed is for the tests to be updated. |
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This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days. |
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@hwpang this is pretty narrow in scope and was previously approved - can you rebase and try and get this ready for a quick re-review? |
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I will close this PR for now as I don't have time to work on it. |
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Motivation or Problem
Add new atom types for Na+ and Cl- to RMG to avoid atomtype error during dataset generation
Description of Changes
Added/moified atom types to accommodate Na+ and Cl-