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water hydrogen element error #193

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dongdawn opened this issue May 30, 2021 · 3 comments
Closed

water hydrogen element error #193

dongdawn opened this issue May 30, 2021 · 3 comments
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@sobolevnrm

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@dongdawn
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After adding hydrogen in O, the element O was assigned, however, it should be H.
@sobolevnrm
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Hello -- this definitely looks like a bug. Thank you for letting us know!

@sobolevnrm sobolevnrm self-assigned this Jun 2, 2021
@stefdoerr stefdoerr mentioned this issue Jun 9, 2021
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@stefdoerr
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Hi, this is caused by the create_atom function not setting the element and copying the element of the reference atom of the water which is an oxygen. It's fixed in this PR #195

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@stefdoerr claims this has been fixed and I can't reproduce the original error so I am closing the issue.

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@sobolevnrm @stefdoerr @dongdawn